Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8556. 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 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=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=500,44=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=500,44=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 -1.44201 0.51724 0. C -0.28889 0.10156 0.57579 C 0.69205 1.05047 1.0975 C 0.39126 2.47236 0.96491 C -0.85377 2.85422 0.3077 C -1.73387 1.92842 -0.14184 H -2.18108 -0.19213 -0.37284 H -0.06027 -0.95758 0.6873 H -1.05121 3.92173 0.20304 H -2.67084 2.20976 -0.6172 O 2.73601 2.84338 -0.10288 S 3.26058 1.48829 -0.15271 O 4.53157 1.00554 0.2836 C 1.3195 3.42261 1.30216 H 1.20997 4.46211 1.01574 H 2.1439 3.24963 1.98429 C 1.90826 0.61258 1.55687 H 2.52385 1.18821 2.2403 H 2.16635 -0.43861 1.57675 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 = 500 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 -1.442006 0.517241 0.000000 2 6 0 -0.288885 0.101563 0.575785 3 6 0 0.692048 1.050469 1.097499 4 6 0 0.391256 2.472355 0.964907 5 6 0 -0.853772 2.854224 0.307697 6 6 0 -1.733869 1.928415 -0.141844 7 1 0 -2.181078 -0.192134 -0.372843 8 1 0 -0.060270 -0.957576 0.687298 9 1 0 -1.051214 3.921725 0.203044 10 1 0 -2.670837 2.209758 -0.617200 11 8 0 2.736012 2.843375 -0.102880 12 16 0 3.260585 1.488286 -0.152706 13 8 0 4.531572 1.005540 0.283601 14 6 0 1.319496 3.422613 1.302158 15 1 0 1.209975 4.462107 1.015737 16 1 0 2.143904 3.249632 1.984290 17 6 0 1.908263 0.612577 1.556872 18 1 0 2.523852 1.188211 2.240304 19 1 0 2.166353 -0.438613 1.576754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458256 1.461108 0.000000 4 C 2.848573 2.496931 1.459389 0.000000 5 C 2.429442 2.822784 2.503373 1.458713 0.000000 6 C 1.448004 2.437285 2.862138 2.457015 1.354171 7 H 1.090162 2.136948 3.458442 3.937763 3.391928 8 H 2.134633 1.089255 2.183230 3.470644 3.911977 9 H 3.432850 3.913275 3.476079 2.182161 1.090639 10 H 2.180728 3.397263 3.948815 3.456651 2.138340 11 O 4.783024 4.138613 2.972072 2.603019 3.613204 12 S 4.804228 3.879747 2.889996 3.232723 4.359552 13 O 6.000208 4.913181 3.925098 4.444991 5.693869 14 C 4.214581 3.760835 2.462244 1.370532 2.456647 15 H 4.860730 4.631898 3.451696 2.152208 2.710288 16 H 4.925659 4.220508 2.780396 2.171423 3.457365 17 C 3.695571 2.459904 1.371843 2.471944 3.770180 18 H 4.604041 3.444259 2.163442 2.797075 4.233074 19 H 4.052168 2.705905 2.149564 3.463966 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437638 2.491511 0.000000 9 H 2.135006 4.304890 5.002404 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.562730 5.784891 4.784433 3.949621 5.468090 12 S 5.013821 5.699471 4.209029 4.963849 5.993166 13 O 6.347319 6.850183 5.010171 6.299057 7.357736 14 C 3.693346 5.303399 4.633342 2.660344 4.591047 15 H 4.052876 5.923627 5.576232 2.462815 4.774962 16 H 4.615537 6.008935 4.923532 3.719318 5.570531 17 C 4.228734 4.592828 2.663956 4.641316 5.314671 18 H 4.934645 5.556101 3.700529 4.940002 6.016118 19 H 4.875257 4.770937 2.453223 5.590381 5.935125 11 12 13 14 15 11 O 0.000000 12 S 1.453935 0.000000 13 O 2.598276 1.427871 0.000000 14 C 2.077538 3.102592 4.146943 0.000000 15 H 2.490057 3.796561 4.849421 1.083780 0.000000 16 H 2.207242 2.985979 3.691781 1.083917 1.811191 17 C 2.901104 2.349106 2.942344 2.882330 3.949597 18 H 2.876646 2.521769 2.809447 2.706131 3.734198 19 H 3.730567 2.810928 3.058118 3.962529 5.024585 16 17 18 19 16 H 0.000000 17 C 2.681841 0.000000 18 H 2.111720 1.085073 0.000000 19 H 3.710760 1.082592 1.792947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112731 0.6908623 0.5919498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3156967734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778092287E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221138 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856677 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845514 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801856 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633176 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089179 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852401 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543441 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821416 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055103 2 C -0.259793 3 C 0.204503 4 C -0.142534 5 C -0.069782 6 C -0.221138 7 H 0.141273 8 H 0.160587 9 H 0.143323 10 H 0.154486 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C -0.089179 15 H 0.147763 16 H 0.147599 17 C -0.543441 18 H 0.178584 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086170 2 C -0.099206 3 C 0.204503 4 C -0.142534 5 C 0.073541 6 C -0.066651 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C 0.206183 17 C -0.188165 APT charges: 1 1 C -0.055103 2 C -0.259793 3 C 0.204503 4 C -0.142534 5 C -0.069782 6 C -0.221138 7 H 0.141273 8 H 0.160587 9 H 0.143323 10 H 0.154486 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C -0.089179 15 H 0.147763 16 H 0.147599 17 C -0.543441 18 H 0.178584 19 H 0.176693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086170 2 C -0.099206 3 C 0.204503 4 C -0.142534 5 C 0.073541 6 C -0.066651 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C 0.206183 17 C -0.188165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5583 Z= -0.3806 Tot= 2.9003 N-N= 3.373156967734D+02 E-N=-6.031481951320D+02 KE=-3.430470465308D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.253 -14.940 106.598 18.816 -1.835 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001720 0.000001109 -0.000000665 2 6 0.000001450 0.000000175 0.000002229 3 6 -0.000001213 0.000000666 0.000000262 4 6 -0.000001922 -0.000001677 -0.000000619 5 6 0.000001572 0.000000878 0.000000613 6 6 -0.000000743 -0.000001533 -0.000000750 7 1 0.000000182 -0.000000092 -0.000000702 8 1 0.000000258 -0.000000128 -0.000000352 9 1 0.000000116 -0.000000112 0.000000144 10 1 -0.000000212 -0.000000119 0.000000727 11 8 -0.000000616 0.000002335 -0.000001638 12 16 0.000000116 -0.000000284 0.000004886 13 8 0.000000631 -0.000000253 -0.000001593 14 6 0.000002489 0.000001695 -0.000001235 15 1 -0.000000070 -0.000000235 -0.000000541 16 1 -0.000000696 -0.000000233 0.000000991 17 6 0.000001044 -0.000001616 -0.000001970 18 1 0.000000064 -0.000000353 -0.000000363 19 1 -0.000000731 -0.000000224 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001227 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 0.2693 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 -2.765870 -1.139761 -0.433589 2 6 0 -1.614030 -1.555145 0.141642 3 6 0 -0.631993 -0.606586 0.667691 4 6 0 -0.934236 0.819762 0.535330 5 6 0 -2.180792 1.198875 -0.125849 6 6 0 -3.058440 0.273171 -0.575733 7 1 0 -3.505467 -1.848146 -0.807116 8 1 0 -1.384727 -2.614256 0.252892 9 1 0 -2.378113 2.266427 -0.230865 10 1 0 -3.995302 0.552667 -1.052561 11 8 0 1.424226 1.184664 -0.548342 12 16 0 1.942497 -0.165595 -0.591659 13 8 0 3.208389 -0.653048 -0.150323 14 6 0 -0.021091 1.772362 0.884813 15 1 0 -0.134861 2.813625 0.607970 16 1 0 0.820928 1.595936 1.544051 17 6 0 0.573467 -1.047224 1.138215 18 1 0 1.201680 -0.464546 1.803875 19 1 0 0.834566 -2.097491 1.157548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352838 0.000000 3 C 2.459782 1.463178 0.000000 4 C 2.851914 2.501458 1.464015 0.000000 5 C 2.430275 2.824428 2.507623 1.461091 0.000000 6 C 1.449889 2.437968 2.864913 2.458753 1.352623 7 H 1.090108 2.136242 3.460258 3.940955 3.391640 8 H 2.133765 1.089345 2.183897 3.474938 3.913711 9 H 3.434176 3.914971 3.480021 2.182814 1.090703 10 H 2.181499 3.396977 3.951580 3.458737 2.137481 11 O 4.793019 4.148932 2.985859 2.621039 3.629719 12 S 4.810687 3.888118 2.899730 3.242935 4.368097 13 O 6.000742 4.914748 3.926810 4.449790 5.698551 14 C 4.213367 3.763252 2.465712 1.365072 2.452476 15 H 4.861719 4.635898 3.456667 2.149364 2.707719 16 H 4.925466 4.221976 2.780303 2.168078 3.457824 17 C 3.691924 2.456885 1.366999 2.474323 3.772103 18 H 4.604739 3.446832 2.161816 2.796568 4.234610 19 H 4.051186 2.705887 2.147918 3.467878 4.648174 6 7 8 9 10 6 C 0.000000 7 H 2.180219 0.000000 8 H 3.438775 2.491602 0.000000 9 H 2.134209 4.304963 5.004189 0.000000 10 H 1.087746 2.462536 4.306822 2.495487 0.000000 11 O 4.574481 5.793685 4.792076 3.965954 5.479502 12 S 5.020174 5.705937 4.216590 4.971175 5.998815 13 O 6.349174 6.850949 5.010552 6.303874 7.359412 14 C 3.688667 5.302036 4.636944 2.654128 4.586440 15 H 4.049985 5.924151 5.581231 2.456675 4.772033 16 H 4.614400 6.008942 4.925213 3.719375 5.570177 17 C 4.227506 4.589498 2.659683 4.643973 5.313454 18 H 4.935118 5.557775 3.703553 4.940982 6.016858 19 H 4.876454 4.770531 2.451675 5.593995 5.935953 11 12 13 14 15 11 O 0.000000 12 S 1.446956 0.000000 13 O 2.592073 1.426489 0.000000 14 C 2.118553 3.129109 4.169372 0.000000 15 H 2.534033 3.824955 4.875464 1.083427 0.000000 16 H 2.216128 2.986999 3.691721 1.083843 1.809018 17 C 2.923968 2.375705 2.959479 2.892710 3.960939 18 H 2.881380 2.525226 2.807366 2.709908 3.736702 19 H 3.745705 2.831865 3.071153 3.972693 5.035959 16 17 18 19 16 H 0.000000 17 C 2.685559 0.000000 18 H 2.111413 1.085020 0.000000 19 H 3.713619 1.082408 1.794162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973243 0.6882042 0.5905301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9624816051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -2.502470 -3.128931 -0.818161 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387185634435E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079539 0.000010080 -0.000124550 2 6 0.000057133 -0.000053483 -0.000013909 3 6 -0.000388555 0.000073462 0.000136009 4 6 -0.000486662 -0.000073370 0.000208835 5 6 -0.000123447 0.000082444 0.000060429 6 6 -0.000090885 -0.000131263 -0.000126322 7 1 0.000001778 -0.000001368 -0.000016327 8 1 -0.000000314 -0.000007386 -0.000016872 9 1 -0.000022484 0.000002222 -0.000011602 10 1 0.000001010 -0.000012225 -0.000024146 11 8 0.001259689 0.000168896 -0.001508764 12 16 0.001739356 0.000019368 -0.001563029 13 8 0.000160969 -0.000419531 -0.000116479 14 6 -0.000918792 0.000627670 0.001405310 15 1 -0.000207233 0.000049663 0.000265705 16 1 -0.000165048 0.000089508 -0.000071181 17 6 -0.000567338 -0.000328880 0.001379660 18 1 -0.000080812 -0.000062219 -0.000019910 19 1 -0.000088826 -0.000033590 0.000157144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739356 RMS 0.000527847 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 = 0.000003301 at pt 18 Maximum DWI gradient std dev = 0.071006323 at pt 20 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -2.765723 -1.140861 -0.434679 2 6 0 -1.614884 -1.555862 0.140580 3 6 0 -0.632776 -0.607388 0.670773 4 6 0 -0.936486 0.822341 0.538811 5 6 0 -2.183863 1.199155 -0.125926 6 6 0 -3.059069 0.273225 -0.576962 7 1 0 -3.505236 -1.848659 -0.809338 8 1 0 -1.384724 -2.614937 0.251084 9 1 0 -2.381322 2.266667 -0.231548 10 1 0 -3.995447 0.551206 -1.055777 11 8 0 1.436121 1.183155 -0.560957 12 16 0 1.949333 -0.164019 -0.598235 13 8 0 3.209834 -0.656779 -0.151378 14 6 0 -0.036320 1.777490 0.900047 15 1 0 -0.157383 2.820898 0.635608 16 1 0 0.819772 1.599044 1.539480 17 6 0 0.563194 -1.050494 1.153000 18 1 0 1.201346 -0.462169 1.803349 19 1 0 0.825349 -2.100281 1.174100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460910 1.464666 0.000000 4 C 2.854462 2.504928 1.467575 0.000000 5 C 2.430959 2.825753 2.510816 1.462811 0.000000 6 C 1.451184 2.438462 2.866918 2.460048 1.351578 7 H 1.090058 2.135768 3.461577 3.943378 3.391496 8 H 2.133150 1.089415 2.184450 3.478302 3.915106 9 H 3.435153 3.916329 3.483071 2.183365 1.090747 10 H 2.181989 3.396776 3.953589 3.460270 2.136889 11 O 4.803383 4.159688 3.000590 2.639875 3.646066 12 S 4.817959 3.897014 2.911056 3.254802 4.377743 13 O 6.001823 4.916452 3.929889 4.456022 5.704131 14 C 4.212826 3.765620 2.469002 1.361286 2.449293 15 H 4.862560 4.639547 3.461269 2.147231 2.704924 16 H 4.925460 4.223494 2.780807 2.165420 3.457645 17 C 3.689251 2.454468 1.363535 2.476646 3.773975 18 H 4.605109 3.448495 2.160514 2.796310 4.235770 19 H 4.050241 2.705419 2.146671 3.471221 4.650990 6 7 8 9 10 6 C 0.000000 7 H 2.180700 0.000000 8 H 3.439560 2.491636 0.000000 9 H 2.133650 4.304989 5.005617 0.000000 10 H 1.087815 2.461786 4.306764 2.495508 0.000000 11 O 4.586389 5.802638 4.800217 3.981881 5.490550 12 S 5.027497 5.712697 4.224250 4.979685 6.005107 13 O 6.351785 6.851691 5.010622 6.309833 7.361606 14 C 3.685292 5.301352 4.640341 2.649308 4.582980 15 H 4.047314 5.924589 5.585923 2.450518 4.768965 16 H 4.613299 6.009101 4.927211 3.718771 5.569529 17 C 4.226794 4.586934 2.656185 4.646579 5.312752 18 H 4.935364 5.558814 3.705631 4.941949 6.017324 19 H 4.877341 4.769834 2.449746 5.597215 5.936565 11 12 13 14 15 11 O 0.000000 12 S 1.442101 0.000000 13 O 2.588276 1.425256 0.000000 14 C 2.157742 3.155492 4.191501 0.000000 15 H 2.579384 3.856210 4.904257 1.083182 0.000000 16 H 2.228157 2.992345 3.695963 1.083333 1.806860 17 C 2.947683 2.402924 2.976763 2.901878 3.971725 18 H 2.890009 2.532980 2.809423 2.713641 3.740093 19 H 3.763565 2.855455 3.086480 3.981795 5.047152 16 17 18 19 16 H 0.000000 17 C 2.689842 0.000000 18 H 2.112777 1.084582 0.000000 19 H 3.717330 1.082231 1.794642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828696 0.6853018 0.5889752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5795327094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000382 0.000090 0.000336 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422910728264E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043485 -0.000073680 -0.000187599 2 6 -0.000022932 -0.000080297 -0.000084610 3 6 -0.000354178 0.000025716 0.000338414 4 6 -0.000534904 0.000119915 0.000422699 5 6 -0.000333191 0.000067084 0.000062817 6 6 -0.000119609 -0.000100054 -0.000188790 7 1 0.000004268 -0.000005096 -0.000028187 8 1 0.000000513 -0.000007787 -0.000022964 9 1 -0.000038676 0.000001837 -0.000009257 10 1 0.000001053 -0.000018464 -0.000039010 11 8 0.002052692 -0.000005941 -0.002300531 12 16 0.002647406 0.000337085 -0.002444393 13 8 0.000259966 -0.000714912 -0.000192371 14 6 -0.001748729 0.000803376 0.002082934 15 1 -0.000285421 0.000048009 0.000368984 16 1 -0.000130069 0.000087355 -0.000062481 17 6 -0.001163633 -0.000417408 0.002060745 18 1 -0.000065664 -0.000028398 -0.000001139 19 1 -0.000125409 -0.000038340 0.000224738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647406 RMS 0.000819907 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 = 0.000002065 at pt 14 Maximum DWI gradient std dev = 0.038900590 at pt 25 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.53837 # 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 -2.765608 -1.141919 -0.435981 2 6 0 -1.615693 -1.556446 0.139607 3 6 0 -0.633968 -0.607912 0.673918 4 6 0 -0.939177 0.824665 0.542433 5 6 0 -2.187101 1.199348 -0.125699 6 6 0 -3.059812 0.273084 -0.578301 7 1 0 -3.504753 -1.849309 -0.811996 8 1 0 -1.384568 -2.615462 0.249219 9 1 0 -2.384839 2.266787 -0.231914 10 1 0 -3.995541 0.549672 -1.059326 11 8 0 1.447798 1.182145 -0.573516 12 16 0 1.956484 -0.162524 -0.605014 13 8 0 3.211403 -0.660958 -0.152440 14 6 0 -0.051034 1.782320 0.915048 15 1 0 -0.180383 2.827789 0.663895 16 1 0 0.817511 1.602544 1.536377 17 6 0 0.553076 -1.053241 1.167869 18 1 0 1.199961 -0.459905 1.804216 19 1 0 0.815477 -2.102740 1.191804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461895 1.465943 0.000000 4 C 2.856676 2.507914 1.470618 0.000000 5 C 2.431558 2.826888 2.513523 1.464276 0.000000 6 C 1.452255 2.438863 2.868611 2.461175 1.350717 7 H 1.090011 2.135384 3.462717 3.945478 3.391389 8 H 2.132627 1.089472 2.184955 3.481211 3.916300 9 H 3.435972 3.917489 3.485681 2.183865 1.090782 10 H 2.182379 3.396594 3.955289 3.461592 2.136398 11 O 4.813832 4.170540 3.015650 2.659095 3.662422 12 S 4.825550 3.906139 2.923093 3.267419 4.387908 13 O 6.003030 4.918134 3.933517 4.462873 5.710105 14 C 4.212525 3.767867 2.472077 1.358213 2.446589 15 H 4.863301 4.642899 3.465527 2.145466 2.702258 16 H 4.925547 4.225004 2.781500 2.163093 3.457277 17 C 3.686985 2.452365 1.360653 2.478814 3.775718 18 H 4.605362 3.449817 2.159346 2.796092 4.236731 19 H 4.049324 2.704837 2.145602 3.474219 4.653502 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.440194 2.491657 0.000000 9 H 2.133172 4.304990 5.006834 0.000000 10 H 1.087876 2.461128 4.306686 2.495487 0.000000 11 O 4.598365 5.811570 4.808431 3.997780 5.501453 12 S 5.035245 5.719544 4.231932 4.988771 6.011674 13 O 6.354677 6.852294 5.010425 6.316322 7.363974 14 C 3.682476 5.300904 4.643504 2.645161 4.580035 15 H 4.044834 5.924942 5.590260 2.444755 4.765999 16 H 4.612262 6.009335 4.929250 3.717946 5.568814 17 C 4.226252 4.584709 2.653096 4.649012 5.312217 18 H 4.935518 5.559617 3.707322 4.942820 6.017672 19 H 4.878082 4.769049 2.447764 5.600157 5.937068 11 12 13 14 15 11 O 0.000000 12 S 1.438015 0.000000 13 O 2.585466 1.424107 0.000000 14 C 2.196026 3.181688 4.213387 0.000000 15 H 2.624939 3.888226 4.933758 1.082965 0.000000 16 H 2.241795 2.999713 3.702197 1.082931 1.805061 17 C 2.971515 2.430236 2.993962 2.910202 3.981751 18 H 2.900235 2.542667 2.813330 2.717201 3.743610 19 H 3.782413 2.880085 3.102610 3.990129 5.057721 16 17 18 19 16 H 0.000000 17 C 2.694237 0.000000 18 H 2.114640 1.084180 0.000000 19 H 3.721271 1.082070 1.794932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684483 0.6823000 0.5873760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1895284856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470592777606E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031013 -0.000112547 -0.000254354 2 6 -0.000058996 -0.000075273 -0.000106639 3 6 -0.000397110 0.000033996 0.000456608 4 6 -0.000627618 0.000191416 0.000556428 5 6 -0.000471813 0.000048014 0.000109819 6 6 -0.000154405 -0.000113573 -0.000238827 7 1 0.000009108 -0.000008885 -0.000040693 8 1 0.000003025 -0.000006192 -0.000027136 9 1 -0.000051397 0.000000178 -0.000003819 10 1 0.000001304 -0.000022810 -0.000050536 11 8 0.002433447 0.000010572 -0.002718286 12 16 0.003260438 0.000467452 -0.002989596 13 8 0.000340390 -0.000963428 -0.000237634 14 6 -0.002116418 0.000856568 0.002420258 15 1 -0.000329381 0.000044328 0.000427470 16 1 -0.000128721 0.000088776 -0.000041874 17 6 -0.001456473 -0.000391438 0.002443269 18 1 -0.000072264 -0.000012414 0.000022701 19 1 -0.000152102 -0.000034739 0.000272841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260438 RMS 0.000986596 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 = 0.000001378 at pt 14 Maximum DWI gradient std dev = 0.021733062 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80758 # 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 -2.765500 -1.142958 -0.437553 2 6 0 -1.616474 -1.556883 0.138736 3 6 0 -0.635592 -0.608149 0.677192 4 6 0 -0.942352 0.826766 0.546238 5 6 0 -2.190589 1.199441 -0.125115 6 6 0 -3.060700 0.272740 -0.579760 7 1 0 -3.503936 -1.850130 -0.815234 8 1 0 -1.384242 -2.615813 0.247323 9 1 0 -2.388794 2.266773 -0.231808 10 1 0 -3.995630 0.548036 -1.063197 11 8 0 1.459274 1.181613 -0.585986 12 16 0 1.963986 -0.161066 -0.611988 13 8 0 3.213090 -0.665678 -0.153550 14 6 0 -0.065203 1.786765 0.929762 15 1 0 -0.203400 2.834125 0.692363 16 1 0 0.814124 1.606200 1.534864 17 6 0 0.543100 -1.055344 1.182800 18 1 0 1.197511 -0.457533 1.806454 19 1 0 0.805095 -2.104695 1.210538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462759 1.467024 0.000000 4 C 2.858588 2.510435 1.473171 0.000000 5 C 2.432072 2.827817 2.515769 1.465502 0.000000 6 C 1.453123 2.439169 2.870025 2.462156 1.350026 7 H 1.089964 2.135080 3.463704 3.947289 3.391316 8 H 2.132189 1.089520 2.185401 3.483671 3.917278 9 H 3.436642 3.918435 3.487862 2.184301 1.090810 10 H 2.182684 3.396426 3.956712 3.462726 2.136000 11 O 4.824353 4.181484 3.031061 2.678742 3.678889 12 S 4.833485 3.915557 2.935928 3.280869 4.398695 13 O 6.004331 4.919793 3.937740 4.470435 5.716575 14 C 4.212414 3.769900 2.474823 1.355758 2.444378 15 H 4.863976 4.645884 3.469333 2.144037 2.699886 16 H 4.925648 4.226355 2.782197 2.161043 3.456774 17 C 3.685112 2.450585 1.358285 2.480750 3.777268 18 H 4.605521 3.450850 2.158283 2.795815 4.237422 19 H 4.048492 2.704228 2.144688 3.476828 4.655686 6 7 8 9 10 6 C 0.000000 7 H 2.181394 0.000000 8 H 3.440685 2.491666 0.000000 9 H 2.132768 4.304976 5.007828 0.000000 10 H 1.087931 2.460579 4.306594 2.495433 0.000000 11 O 4.610451 5.820436 4.816682 4.013807 5.512271 12 S 5.043481 5.726466 4.239673 4.998563 6.018591 13 O 6.357887 6.852677 5.009908 6.323488 7.366559 14 C 3.680208 5.300651 4.646319 2.641728 4.577618 15 H 4.042667 5.925254 5.594128 2.439657 4.763319 16 H 4.611292 6.009561 4.931122 3.717011 5.568067 17 C 4.225849 4.582829 2.650439 4.651191 5.311817 18 H 4.935552 5.560232 3.708707 4.943474 6.017871 19 H 4.878702 4.768260 2.445857 5.602769 5.937492 11 12 13 14 15 11 O 0.000000 12 S 1.434642 0.000000 13 O 2.583671 1.423046 0.000000 14 C 2.233323 3.207593 4.235003 0.000000 15 H 2.670104 3.920467 4.963526 1.082783 0.000000 16 H 2.257099 3.009051 3.710419 1.082575 1.803597 17 C 2.995322 2.457624 3.011066 2.917472 3.990709 18 H 2.911887 2.554259 2.819131 2.720277 3.746833 19 H 3.802009 2.905568 3.119286 3.997464 5.067298 16 17 18 19 16 H 0.000000 17 C 2.698373 0.000000 18 H 2.116539 1.083779 0.000000 19 H 3.725052 1.081919 1.795063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541372 0.6791912 0.5857308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7938799703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524192334535E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016861 -0.000134821 -0.000314059 2 6 -0.000078139 -0.000057243 -0.000108040 3 6 -0.000442092 0.000057048 0.000535506 4 6 -0.000703761 0.000221122 0.000642548 5 6 -0.000571393 0.000025199 0.000166823 6 6 -0.000182704 -0.000132319 -0.000271290 7 1 0.000014953 -0.000012132 -0.000051919 8 1 0.000005813 -0.000003604 -0.000028514 9 1 -0.000061522 -0.000001777 0.000004192 10 1 0.000001257 -0.000025632 -0.000057847 11 8 0.002579550 0.000055217 -0.002875159 12 16 0.003613030 0.000539692 -0.003265804 13 8 0.000384440 -0.001149172 -0.000267079 14 6 -0.002242815 0.000824138 0.002521983 15 1 -0.000341426 0.000033697 0.000445262 16 1 -0.000127653 0.000085463 -0.000015189 17 6 -0.001585619 -0.000300613 0.002594960 18 1 -0.000079404 0.000001483 0.000045859 19 1 -0.000165657 -0.000025747 0.000297768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613030 RMS 0.001063090 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015055053 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07681 # 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 -2.765357 -1.143998 -0.439417 2 6 0 -1.617232 -1.557186 0.137968 3 6 0 -0.637624 -0.608122 0.680649 4 6 0 -0.946000 0.828694 0.550252 5 6 0 -2.194365 1.199439 -0.124174 6 6 0 -3.061729 0.272212 -0.581327 7 1 0 -3.502743 -1.851123 -0.819102 8 1 0 -1.383749 -2.615995 0.245445 9 1 0 -2.393247 2.266639 -0.231145 10 1 0 -3.995741 0.546283 -1.067334 11 8 0 1.470613 1.181452 -0.598339 12 16 0 1.971816 -0.159610 -0.619121 13 8 0 3.214851 -0.670928 -0.154723 14 6 0 -0.078889 1.790811 0.944165 15 1 0 -0.226049 2.839809 0.720517 16 1 0 0.809728 1.609853 1.534855 17 6 0 0.533257 -1.056774 1.197707 18 1 0 1.194129 -0.454901 1.809863 19 1 0 0.794416 -2.106059 1.229971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463525 1.467942 0.000000 4 C 2.860247 2.512558 1.475310 0.000000 5 C 2.432511 2.828565 2.517630 1.466532 0.000000 6 C 1.453831 2.439396 2.871212 2.463017 1.349467 7 H 1.089920 2.134839 3.464565 3.948858 3.391269 8 H 2.131818 1.089560 2.185785 3.485744 3.918067 9 H 3.437192 3.919194 3.489675 2.184672 1.090831 10 H 2.182929 3.396269 3.957909 3.463706 2.135678 11 O 4.834916 4.192501 3.046810 2.698836 3.695567 12 S 4.841706 3.925260 2.949533 3.295122 4.410108 13 O 6.005642 4.921397 3.942507 4.478677 5.723533 14 C 4.212424 3.771676 2.477197 1.353780 2.442603 15 H 4.864592 4.648475 3.472638 2.142873 2.697885 16 H 4.925716 4.227477 2.782788 2.159221 3.456211 17 C 3.683563 2.449094 1.356319 2.482416 3.778596 18 H 4.605610 3.451668 2.157295 2.795423 4.237833 19 H 4.047764 2.703660 2.143900 3.479057 4.657557 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441062 2.491671 0.000000 9 H 2.132425 4.304955 5.008626 0.000000 10 H 1.087978 2.460127 4.306494 2.495360 0.000000 11 O 4.622676 5.829195 4.824930 4.030121 5.523081 12 S 5.052175 5.733411 4.247484 5.009090 6.025854 13 O 6.361365 6.852761 5.009046 6.331344 7.369336 14 C 3.678398 5.300526 4.648743 2.638943 4.575665 15 H 4.040846 5.925538 5.597478 2.435350 4.761014 16 H 4.610390 6.009732 4.932718 3.716070 5.567325 17 C 4.225528 4.581245 2.648186 4.653076 5.311499 18 H 4.935465 5.560711 3.709877 4.943861 6.017922 19 H 4.879224 4.767522 2.444121 5.605046 5.937856 11 12 13 14 15 11 O 0.000000 12 S 1.431811 0.000000 13 O 2.582727 1.422059 0.000000 14 C 2.269712 3.233171 4.256342 0.000000 15 H 2.714441 3.952436 4.993107 1.082623 0.000000 16 H 2.273942 3.020109 3.720384 1.082266 1.802436 17 C 3.018952 2.484999 3.028018 2.923653 3.998452 18 H 2.924642 2.567481 2.826585 2.722725 3.749493 19 H 3.822000 2.931565 3.136157 4.003741 5.075678 16 17 18 19 16 H 0.000000 17 C 2.702037 0.000000 18 H 2.118160 1.083392 0.000000 19 H 3.728430 1.081778 1.795095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400196 0.6759888 0.5840472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3955693122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579740078996E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000645 -0.000146712 -0.000365263 2 6 -0.000086241 -0.000035622 -0.000097033 3 6 -0.000483455 0.000084684 0.000587960 4 6 -0.000762799 0.000226593 0.000694554 5 6 -0.000641542 0.000003872 0.000223399 6 6 -0.000203917 -0.000150601 -0.000289001 7 1 0.000021154 -0.000014650 -0.000061642 8 1 0.000008387 -0.000000855 -0.000027806 9 1 -0.000069618 -0.000003600 0.000013345 10 1 0.000000833 -0.000027431 -0.000061483 11 8 0.002586061 0.000102759 -0.002864279 12 16 0.003774375 0.000574391 -0.003351235 13 8 0.000398078 -0.001277572 -0.000286553 14 6 -0.002223108 0.000747616 0.002478003 15 1 -0.000331764 0.000022009 0.000434309 16 1 -0.000126701 0.000078780 0.000011158 17 6 -0.001606534 -0.000182861 0.002592936 18 1 -0.000085420 0.000013436 0.000064503 19 1 -0.000168437 -0.000014238 0.000304129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774375 RMS 0.001080243 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011744135 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34604 # 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 -2.765141 -1.145054 -0.441590 2 6 0 -1.617970 -1.557368 0.137309 3 6 0 -0.640052 -0.607851 0.684336 4 6 0 -0.950119 0.830489 0.554500 5 6 0 -2.198461 1.199352 -0.122874 6 6 0 -3.062896 0.271515 -0.582992 7 1 0 -3.501131 -1.852286 -0.823653 8 1 0 -1.383096 -2.616020 0.243627 9 1 0 -2.398255 2.266395 -0.229858 10 1 0 -3.995903 0.544398 -1.071682 11 8 0 1.481880 1.181587 -0.610547 12 16 0 1.979949 -0.158136 -0.626379 13 8 0 3.216650 -0.676698 -0.155973 14 6 0 -0.092142 1.794468 0.958233 15 1 0 -0.248033 2.844815 0.747939 16 1 0 0.804415 1.613386 1.536263 17 6 0 0.523550 -1.057521 1.212514 18 1 0 1.189928 -0.451901 1.814270 19 1 0 0.783645 -2.106768 1.249781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861690 2.514346 1.477098 0.000000 5 C 2.432888 2.829164 2.519169 1.467398 0.000000 6 C 1.454414 2.439561 2.872208 2.463771 1.349014 7 H 1.089877 2.134647 3.465318 3.950222 3.391244 8 H 2.131505 1.089594 2.186112 3.487483 3.918700 9 H 3.437647 3.919799 3.491178 2.184982 1.090845 10 H 2.183126 3.396122 3.958916 3.464552 2.135416 11 O 4.845512 4.203598 3.062908 2.719416 3.712554 12 S 4.850157 3.935237 2.963886 3.310159 4.422149 13 O 6.006892 4.922920 3.947785 4.487577 5.730976 14 C 4.212507 3.773178 2.479185 1.352176 2.441216 15 H 4.865169 4.650679 3.475432 2.141928 2.696300 16 H 4.925710 4.228321 2.783192 2.157585 3.455637 17 C 3.682283 2.447861 1.354675 2.483800 3.779693 18 H 4.605641 3.452325 2.156361 2.794878 4.237965 19 H 4.047160 2.703181 2.143220 3.480923 4.659138 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491676 0.000000 9 H 2.132135 4.304934 5.009263 0.000000 10 H 1.088019 2.459758 4.306395 2.495280 0.000000 11 O 4.635081 5.837825 4.833169 4.046873 5.533964 12 S 5.061301 5.740322 4.255371 5.020384 6.033461 13 O 6.365073 6.852473 5.007826 6.339907 7.372280 14 C 3.676974 5.300484 4.650767 2.636747 4.574121 15 H 4.039394 5.925817 5.600306 2.431895 4.759146 16 H 4.609550 6.009810 4.933963 3.715199 5.566612 17 C 4.225254 4.579922 2.646311 4.654654 5.311229 18 H 4.935251 5.561092 3.710901 4.943951 6.017822 19 H 4.879668 4.766885 2.442632 5.606994 5.938177 11 12 13 14 15 11 O 0.000000 12 S 1.429399 0.000000 13 O 2.582496 1.421132 0.000000 14 C 2.305264 3.258407 4.277408 0.000000 15 H 2.757610 3.983763 5.022165 1.082476 0.000000 16 H 2.292205 3.032687 3.731893 1.082001 1.801533 17 C 3.042294 2.512273 3.044761 2.928750 4.004922 18 H 2.938241 2.582091 2.835488 2.724459 3.751418 19 H 3.842087 2.957750 3.152897 4.008946 5.082754 16 17 18 19 16 H 0.000000 17 C 2.705077 0.000000 18 H 2.119273 1.083025 0.000000 19 H 3.731226 1.081646 1.795076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261486 0.6727048 0.5823293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9966530942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634720553296E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021349 -0.000152315 -0.000406703 2 6 -0.000087838 -0.000015476 -0.000079398 3 6 -0.000516687 0.000110282 0.000622050 4 6 -0.000803998 0.000220014 0.000722253 5 6 -0.000689302 -0.000013985 0.000273474 6 6 -0.000217957 -0.000165164 -0.000294636 7 1 0.000027258 -0.000016358 -0.000069672 8 1 0.000010504 0.000001626 -0.000025667 9 1 -0.000075957 -0.000005146 0.000022508 10 1 0.000000098 -0.000028496 -0.000062182 11 8 0.002514889 0.000141871 -0.002749496 12 16 0.003796267 0.000583626 -0.003305816 13 8 0.000388708 -0.001355456 -0.000299175 14 6 -0.002121999 0.000654086 0.002347495 15 1 -0.000308912 0.000012135 0.000404733 16 1 -0.000124477 0.000070053 0.000034167 17 6 -0.001559722 -0.000062510 0.002491810 18 1 -0.000089146 0.000023611 0.000077759 19 1 -0.000163079 -0.000002396 0.000296498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796267 RMS 0.001059423 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= -0.0000080798 Current lowest Hessian eigenvalue = 0.0000445914 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009883949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61527 # 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 -2.764818 -1.146136 -0.444085 2 6 0 -1.618692 -1.557446 0.136765 3 6 0 -0.642863 -0.607357 0.688290 4 6 0 -0.954703 0.832185 0.559002 5 6 0 -2.202903 1.199191 -0.121215 6 6 0 -3.064195 0.270662 -0.584739 7 1 0 -3.499063 -1.853612 -0.828926 8 1 0 -1.382292 -2.615905 0.241909 9 1 0 -2.403866 2.266053 -0.227901 10 1 0 -3.996139 0.542366 -1.076189 11 8 0 1.493146 1.181964 -0.622584 12 16 0 1.988355 -0.156641 -0.633729 13 8 0 3.218453 -0.682965 -0.157314 14 6 0 -0.105014 1.797766 0.971938 15 1 0 -0.269151 2.849172 0.774293 16 1 0 0.798273 1.616732 1.538979 17 6 0 0.513991 -1.057599 1.227144 18 1 0 1.185013 -0.448474 1.819517 19 1 0 0.772966 -2.106796 1.269662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862944 2.515850 1.478593 0.000000 5 C 2.433218 2.829648 2.520444 1.468125 0.000000 6 C 1.454897 2.439678 2.873042 2.464429 1.348646 7 H 1.089835 2.134495 3.465973 3.951406 3.391237 8 H 2.131241 1.089622 2.186385 3.488940 3.919212 9 H 3.438031 3.920284 3.492423 2.185238 1.090854 10 H 2.183287 3.395986 3.959761 3.465281 2.135202 11 O 4.856147 4.214797 3.079382 2.740521 3.729939 12 S 4.858777 3.945466 2.978957 3.325954 4.434816 13 O 6.008019 4.924344 3.953545 4.497112 5.738895 14 C 4.212628 3.774412 2.480797 1.350865 2.440167 15 H 4.865726 4.652525 3.477737 2.141162 2.695139 16 H 4.925606 4.228868 2.783364 2.156107 3.455090 17 C 3.681227 2.446857 1.353290 2.484906 3.780567 18 H 4.605626 3.452858 2.155470 2.794167 4.237831 19 H 4.046692 2.702826 2.142635 3.482454 4.660460 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491686 0.000000 9 H 2.131890 4.304919 5.009776 0.000000 10 H 1.088055 2.459457 4.306304 2.495201 0.000000 11 O 4.647716 5.846319 4.841415 4.064200 5.545006 12 S 5.070823 5.747135 4.263330 5.032469 6.041402 13 O 6.368969 6.851751 5.006245 6.349185 7.375371 14 C 3.675874 5.300494 4.652405 2.635076 4.572932 15 H 4.038312 5.926114 5.602641 2.429286 4.757739 16 H 4.608769 6.009772 4.934822 3.714455 5.565946 17 C 4.224999 4.578828 2.644787 4.655932 5.310980 18 H 4.934914 5.561405 3.711827 4.943746 6.017575 19 H 4.880053 4.766383 2.441435 5.608633 5.938471 11 12 13 14 15 11 O 0.000000 12 S 1.427312 0.000000 13 O 2.582851 1.420257 0.000000 14 C 2.340048 3.283300 4.298216 0.000000 15 H 2.799382 4.014196 5.050472 1.082340 0.000000 16 H 2.311758 3.046605 3.744767 1.081774 1.800847 17 C 3.065270 2.539355 3.061240 2.932815 4.010143 18 H 2.952479 2.597872 2.845650 2.725464 3.752540 19 H 3.862019 2.983818 3.169221 4.013114 5.088518 16 17 18 19 16 H 0.000000 17 C 2.707416 0.000000 18 H 2.119751 1.082686 0.000000 19 H 3.733340 1.081522 1.795036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125561 0.6693512 0.5805793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5985716421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687608831396E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043645 -0.000153879 -0.000437654 2 6 -0.000085729 0.000001158 -0.000058895 3 6 -0.000540115 0.000130978 0.000641721 4 6 -0.000828323 0.000207903 0.000732108 5 6 -0.000719242 -0.000028044 0.000314410 6 6 -0.000225467 -0.000175106 -0.000290877 7 1 0.000032918 -0.000017257 -0.000075844 8 1 0.000012086 0.000003669 -0.000022667 9 1 -0.000080682 -0.000006429 0.000030884 10 1 -0.000000792 -0.000029006 -0.000060731 11 8 0.002404463 0.000170786 -0.002574659 12 16 0.003719138 0.000573090 -0.003175211 13 8 0.000363786 -0.001390689 -0.000306507 14 6 -0.001980165 0.000560732 0.002170088 15 1 -0.000279640 0.000005351 0.000364973 16 1 -0.000120779 0.000060756 0.000052411 17 6 -0.001472451 0.000045888 0.002331208 18 1 -0.000090418 0.000031842 0.000086005 19 1 -0.000152232 0.000008257 0.000279238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719138 RMS 0.001015311 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008542759 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88451 # 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 -2.764361 -1.147251 -0.446906 2 6 0 -1.619398 -1.557437 0.136345 3 6 0 -0.646045 -0.606660 0.692531 4 6 0 -0.959745 0.833809 0.563766 5 6 0 -2.207707 1.198963 -0.119199 6 6 0 -3.065622 0.269661 -0.586555 7 1 0 -3.496512 -1.855092 -0.834941 8 1 0 -1.381346 -2.615665 0.240321 9 1 0 -2.410112 2.265620 -0.225245 10 1 0 -3.996465 0.540176 -1.080808 11 8 0 1.504480 1.182547 -0.634420 12 16 0 1.996998 -0.155128 -0.641142 13 8 0 3.220233 -0.689699 -0.158752 14 6 0 -0.117553 1.800754 0.985255 15 1 0 -0.289301 2.852952 0.799340 16 1 0 0.791387 1.619873 1.542871 17 6 0 0.504597 -1.057042 1.241528 18 1 0 1.179480 -0.444601 1.825467 19 1 0 0.762537 -2.106146 1.289334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465323 1.469944 0.000000 4 C 2.864035 2.517119 1.479844 0.000000 5 C 2.433512 2.830045 2.521502 1.468737 0.000000 6 C 1.455301 2.439761 2.873735 2.464999 1.348347 7 H 1.089795 2.134373 3.466542 3.952437 3.391247 8 H 2.131021 1.089645 2.186609 3.490162 3.919632 9 H 3.438360 3.920681 3.493456 2.185449 1.090858 10 H 2.183420 3.395863 3.960464 3.465907 2.135029 11 O 4.866840 4.226134 3.096259 2.762187 3.747807 12 S 4.867502 3.955917 2.994702 3.342473 4.448093 13 O 6.008973 4.925655 3.959758 4.507252 5.747273 14 C 4.212768 3.775399 2.482062 1.349786 2.439409 15 H 4.866280 4.654057 3.479596 2.140544 2.694378 16 H 4.925397 4.229125 2.783296 2.154764 3.454593 17 C 3.680358 2.446054 1.352117 2.485755 3.781235 18 H 4.605571 3.453297 2.154611 2.793296 4.237460 19 H 4.046359 2.702606 2.142134 3.483682 4.661552 6 7 8 9 10 6 C 0.000000 7 H 2.182187 0.000000 8 H 3.441746 2.491703 0.000000 9 H 2.131687 4.304912 5.010195 0.000000 10 H 1.088087 2.459209 4.306223 2.495128 0.000000 11 O 4.660632 5.854689 4.849698 4.082218 5.556285 12 S 5.080703 5.753788 4.271349 5.045355 6.049657 13 O 6.373018 6.850549 5.004311 6.359175 7.378584 14 C 3.675043 5.300536 4.653692 2.633863 4.572049 15 H 4.037580 5.926445 5.604537 2.427462 4.756780 16 H 4.608041 6.009613 4.935300 3.713868 5.565336 17 C 4.224748 4.577934 2.643577 4.656934 5.310736 18 H 4.934461 5.561668 3.712686 4.943267 6.017194 19 H 4.880391 4.766033 2.440548 5.609990 5.938745 11 12 13 14 15 11 O 0.000000 12 S 1.425480 0.000000 13 O 2.583674 1.419426 0.000000 14 C 2.374136 3.307864 4.318787 0.000000 15 H 2.839643 4.043599 5.077908 1.082211 0.000000 16 H 2.332455 3.061704 3.758847 1.081585 1.800336 17 C 3.087831 2.566155 3.077401 2.935940 4.014207 18 H 2.967200 2.614629 2.856898 2.725779 3.752880 19 H 3.881599 3.009502 3.184893 4.016328 5.093045 16 17 18 19 16 H 0.000000 17 C 2.709046 0.000000 18 H 2.119558 1.082375 0.000000 19 H 3.734746 1.081405 1.794997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992587 0.6659401 0.5787980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2022841468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737551486691E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065565 -0.000152633 -0.000457681 2 6 -0.000081586 0.000013964 -0.000038220 3 6 -0.000553162 0.000146055 0.000648851 4 6 -0.000837379 0.000193762 0.000728432 5 6 -0.000734679 -0.000038828 0.000345445 6 6 -0.000227457 -0.000180626 -0.000280187 7 1 0.000037875 -0.000017425 -0.000080030 8 1 0.000013159 0.000005257 -0.000019279 9 1 -0.000083893 -0.000007530 0.000037982 10 1 -0.000001698 -0.000029072 -0.000057845 11 8 0.002278151 0.000190808 -0.002369590 12 16 0.003574397 0.000546711 -0.002993385 13 8 0.000329554 -0.001391332 -0.000309384 14 6 -0.001823114 0.000477352 0.001972319 15 1 -0.000248771 0.000001656 0.000321422 16 1 -0.000115862 0.000052092 0.000065473 17 6 -0.001363334 0.000134945 0.002139449 18 1 -0.000089536 0.000037964 0.000090072 19 1 -0.000138232 0.000016878 0.000256159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574397 RMS 0.000957967 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007516535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15375 # 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 -2.763754 -1.148405 -0.450044 2 6 0 -1.620089 -1.557353 0.136050 3 6 0 -0.649576 -0.605779 0.697064 4 6 0 -0.965229 0.835384 0.568796 5 6 0 -2.212881 1.198675 -0.116834 6 6 0 -3.067169 0.268523 -0.588421 7 1 0 -3.493467 -1.856716 -0.841688 8 1 0 -1.380268 -2.615312 0.238886 9 1 0 -2.417012 2.265101 -0.221886 10 1 0 -3.996894 0.537822 -1.085498 11 8 0 1.515952 1.183311 -0.646028 12 16 0 2.005838 -0.153611 -0.648590 13 8 0 3.221967 -0.696863 -0.160292 14 6 0 -0.129814 1.803495 0.998164 15 1 0 -0.308478 2.856250 0.822937 16 1 0 0.783840 1.622837 1.547785 17 6 0 0.495388 -1.055903 1.255600 18 1 0 1.173423 -0.440300 1.831995 19 1 0 0.752479 -2.104854 1.308559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470416 0.000000 4 C 2.864986 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522381 1.469254 0.000000 6 C 1.455642 2.439820 2.874305 2.465489 1.348104 7 H 1.089757 2.134276 3.467033 3.953335 3.391272 8 H 2.130839 1.089664 2.186793 3.491190 3.919985 9 H 3.438649 3.921015 3.494316 2.185622 1.090857 10 H 2.183529 3.395753 3.961046 3.466443 2.134886 11 O 4.877622 4.237646 3.113559 2.784441 3.766229 12 S 4.876273 3.966548 3.011057 3.359670 4.461954 13 O 6.009717 4.926842 3.966384 4.517960 5.756086 14 C 4.212915 3.776170 2.483026 1.348893 2.438892 15 H 4.866839 4.655323 3.481069 2.140049 2.693971 16 H 4.925092 4.229123 2.783009 2.153542 3.454158 17 C 3.679644 2.445422 1.351117 2.486376 3.781722 18 H 4.605483 3.453657 2.153783 2.792288 4.236890 19 H 4.046155 2.702520 2.141708 3.484648 4.662447 6 7 8 9 10 6 C 0.000000 7 H 2.182319 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010547 0.000000 10 H 1.088116 2.459002 4.306156 2.495065 0.000000 11 O 4.673881 5.862963 4.858055 4.101021 5.567878 12 S 5.090896 5.760227 4.279404 5.059036 6.058198 13 O 6.377186 6.848840 5.002035 6.369859 7.381897 14 C 3.674431 5.300600 4.654675 2.633035 4.571420 15 H 4.037158 5.926819 5.606055 2.426320 4.756222 16 H 4.607366 6.009345 4.935432 3.713447 5.564788 17 C 4.224492 4.577213 2.642641 4.657693 5.310489 18 H 4.933910 5.561896 3.713491 4.942555 6.016699 19 H 4.880693 4.765836 2.439954 5.611100 5.939005 11 12 13 14 15 11 O 0.000000 12 S 1.423852 0.000000 13 O 2.584856 1.418636 0.000000 14 C 2.407601 3.332128 4.339153 0.000000 15 H 2.878390 4.071942 5.104449 1.082090 0.000000 16 H 2.354142 3.077842 3.773990 1.081428 1.799964 17 C 3.109954 2.592591 3.093201 2.938249 4.017255 18 H 2.982287 2.632187 2.869070 2.725495 3.752529 19 H 3.900683 3.034582 3.199739 4.018704 5.096471 16 17 18 19 16 H 0.000000 17 C 2.710023 0.000000 18 H 2.118746 1.082095 0.000000 19 H 3.735491 1.081295 1.794971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862623 0.6624838 0.5769856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8083960133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784142727616E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-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 0.000085318 -0.000149357 -0.000466833 2 6 -0.000076244 0.000023454 -0.000019334 3 6 -0.000555947 0.000155893 0.000644495 4 6 -0.000833119 0.000179454 0.000714189 5 6 -0.000738231 -0.000047105 0.000366759 6 6 -0.000225152 -0.000182340 -0.000264602 7 1 0.000041932 -0.000016978 -0.000082148 8 1 0.000013808 0.000006443 -0.000015875 9 1 -0.000085704 -0.000008539 0.000043556 10 1 -0.000002519 -0.000028783 -0.000054089 11 8 0.002149493 0.000203906 -0.002154290 12 16 0.003386484 0.000508123 -0.002784972 13 8 0.000290758 -0.001365196 -0.000308377 14 6 -0.001666394 0.000408330 0.001771772 15 1 -0.000219361 0.000000392 0.000278478 16 1 -0.000110164 0.000044792 0.000073666 17 6 -0.001245118 0.000202334 0.001936341 18 1 -0.000086902 0.000041992 0.000090929 19 1 -0.000122936 0.000023185 0.000230334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386484 RMS 0.000894242 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006713320 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42299 # 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 -2.762986 -1.149598 -0.453474 2 6 0 -1.620762 -1.557204 0.135879 3 6 0 -0.653426 -0.604730 0.701874 4 6 0 -0.971129 0.836929 0.574082 5 6 0 -2.218423 1.198330 -0.114131 6 6 0 -3.068832 0.267255 -0.590319 7 1 0 -3.489937 -1.858470 -0.849121 8 1 0 -1.379064 -2.614860 0.237615 9 1 0 -2.424567 2.264496 -0.217838 10 1 0 -3.997432 0.535301 -1.090224 11 8 0 1.527627 1.184241 -0.657383 12 16 0 2.014834 -0.152109 -0.656048 13 8 0 3.223637 -0.704414 -0.161933 14 6 0 -0.141854 1.806059 1.010651 15 1 0 -0.326749 2.859175 0.845031 16 1 0 0.775710 1.625687 1.553562 17 6 0 0.486381 -1.054243 1.269308 18 1 0 1.166930 -0.435617 1.838997 19 1 0 0.742875 -2.102977 1.327149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470815 0.000000 4 C 2.865818 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523114 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465911 1.347906 7 H 1.089721 2.134198 3.467455 3.954121 3.391310 8 H 2.130689 1.089680 2.186940 3.492058 3.920289 9 H 3.438908 3.921302 3.495035 2.185764 1.090853 10 H 2.183619 3.395654 3.961523 3.466901 2.134769 11 O 4.888532 4.249369 3.131292 2.807297 3.785263 12 S 4.885037 3.977311 3.027942 3.377483 4.476363 13 O 6.010228 4.927894 3.973376 4.529186 5.765305 14 C 4.213064 3.776763 2.483738 1.348148 2.438567 15 H 4.867405 4.656369 3.482219 2.139654 2.693851 16 H 4.924710 4.228912 2.782546 2.152432 3.453790 17 C 3.679057 2.444930 1.350260 2.486807 3.782057 18 H 4.605370 3.453953 2.152985 2.791179 4.236167 19 H 4.046062 2.702549 2.141347 3.485394 4.663175 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010850 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 O 4.687515 5.871184 4.866523 4.120678 5.579853 12 S 5.101358 5.766407 4.287461 5.073489 6.066992 13 O 6.381444 6.846616 4.999430 6.381204 7.385287 14 C 3.673993 5.300678 4.655405 2.632514 4.570994 15 H 4.036992 5.927233 5.607261 2.425733 4.755999 16 H 4.606741 6.008991 4.935281 3.713180 5.564299 17 C 4.224229 4.576639 2.641931 4.658245 5.310237 18 H 4.933284 5.562095 3.714244 4.941663 6.016116 19 H 4.880963 4.765777 2.439618 5.611995 5.939252 11 12 13 14 15 11 O 0.000000 12 S 1.422394 0.000000 13 O 2.586299 1.417884 0.000000 14 C 2.440525 3.356130 4.359353 0.000000 15 H 2.915710 4.099278 5.130145 1.081975 0.000000 16 H 2.376664 3.094893 3.790072 1.081300 1.799701 17 C 3.131636 2.618590 3.108601 2.939883 4.019457 18 H 2.997659 2.650390 2.882016 2.724736 3.751627 19 H 3.919184 3.058895 3.213646 4.020383 5.098969 16 17 18 19 16 H 0.000000 17 C 2.710449 0.000000 18 H 2.117428 1.081846 0.000000 19 H 3.735676 1.081192 1.794965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735664 0.6589942 0.5751418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4172574884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827267260530E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101597 -0.000144594 -0.000465606 2 6 -0.000070028 0.000030387 -0.000003602 3 6 -0.000549171 0.000161357 0.000629711 4 6 -0.000817726 0.000165939 0.000691579 5 6 -0.000732113 -0.000053560 0.000378936 6 6 -0.000219842 -0.000181023 -0.000245681 7 1 0.000044966 -0.000016061 -0.000082240 8 1 0.000014154 0.000007307 -0.000012742 9 1 -0.000086244 -0.000009514 0.000047525 10 1 -0.000003223 -0.000028217 -0.000049863 11 8 0.002025664 0.000211833 -0.001941805 12 16 0.003174257 0.000461071 -0.002567293 13 8 0.000250763 -0.001319555 -0.000303974 14 6 -0.001518846 0.000354260 0.001579723 15 1 -0.000193032 0.000000708 0.000238831 16 1 -0.000104121 0.000039128 0.000077749 17 6 -0.001126311 0.000249115 0.001735234 18 1 -0.000083045 0.000044122 0.000089472 19 1 -0.000107699 0.000027297 0.000204049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174257 RMS 0.000828726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097909 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69224 # 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 -2.762061 -1.150830 -0.457161 2 6 0 -1.621409 -1.556998 0.135821 3 6 0 -0.657554 -0.603528 0.706929 4 6 0 -0.977414 0.838458 0.579602 5 6 0 -2.224323 1.197927 -0.111111 6 6 0 -3.070606 0.265865 -0.592230 7 1 0 -3.485946 -1.860344 -0.857160 8 1 0 -1.377736 -2.614315 0.236504 9 1 0 -2.432764 2.263801 -0.213141 10 1 0 -3.998087 0.532614 -1.094949 11 8 0 1.539564 1.185327 -0.668466 12 16 0 2.023945 -0.150641 -0.663497 13 8 0 3.225228 -0.712308 -0.163671 14 6 0 -0.153729 1.808515 1.022717 15 1 0 -0.344236 2.861831 0.865651 16 1 0 0.767063 1.628501 1.560045 17 6 0 0.477591 -1.052132 1.282612 18 1 0 1.160081 -0.430613 1.846381 19 1 0 0.733775 -2.100584 1.344972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466494 1.471151 0.000000 4 C 2.866550 2.519897 1.482514 0.000000 5 C 2.434251 2.830917 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466274 1.347743 7 H 1.089687 2.134135 3.467818 3.954814 3.391358 8 H 2.130567 1.089694 2.187059 3.492795 3.920553 9 H 3.439141 3.921553 3.495637 2.185884 1.090846 10 H 2.183694 3.395566 3.961911 3.467294 2.134671 11 O 4.899618 4.261334 3.149451 2.830754 3.804951 12 S 4.893751 3.988151 3.045260 3.395845 4.491274 13 O 6.010496 4.928801 3.980675 4.540873 5.774891 14 C 4.213212 3.777213 2.484253 1.347523 2.438389 15 H 4.867973 4.657238 3.483112 2.139340 2.693949 16 H 4.924278 4.228547 2.781958 2.151426 3.453483 17 C 3.678573 2.444549 1.349523 2.487086 3.782271 18 H 4.605238 3.454192 2.152219 2.790010 4.235340 19 H 4.046058 2.702669 2.141045 3.485962 4.663764 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491811 0.000000 9 H 2.131268 4.304942 5.011116 0.000000 10 H 1.088165 2.458674 4.306062 2.494961 0.000000 11 O 4.701584 5.879411 4.875130 4.141234 5.592272 12 S 5.112044 5.772303 4.295477 5.088674 6.076006 13 O 6.385766 6.843886 4.996504 6.393164 7.388734 14 C 3.673689 5.300767 4.655937 2.632229 4.570724 15 H 4.037022 5.927677 5.608219 2.425568 4.756031 16 H 4.606166 6.008577 4.934917 3.713043 5.563867 17 C 4.223962 4.576184 2.641401 4.658633 5.309982 18 H 4.932608 5.562269 3.714940 4.940651 6.015474 19 H 4.881203 4.765831 2.439488 5.612713 5.939483 11 12 13 14 15 11 O 0.000000 12 S 1.421077 0.000000 13 O 2.587913 1.417172 0.000000 14 C 2.472996 3.379922 4.379431 0.000000 15 H 2.951759 4.125719 5.155098 1.081867 0.000000 16 H 2.399880 3.112754 3.806988 1.081196 1.799519 17 C 3.152890 2.644094 3.123576 2.940989 4.020990 18 H 3.013257 2.669106 2.895599 2.723640 3.750331 19 H 3.937060 3.082330 3.226555 4.021513 5.100727 16 17 18 19 16 H 0.000000 17 C 2.710453 0.000000 18 H 2.115751 1.081626 0.000000 19 H 3.735430 1.081097 1.794979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611667 0.6554825 0.5732664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0290483829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866990521132E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113647 -0.000138766 -0.000455013 2 6 -0.000062989 0.000035459 0.000008163 3 6 -0.000534079 0.000163413 0.000605899 4 6 -0.000793518 0.000153653 0.000662429 5 6 -0.000718221 -0.000058655 0.000382742 6 6 -0.000212767 -0.000177458 -0.000224556 7 1 0.000046927 -0.000014833 -0.000080477 8 1 0.000014328 0.000007932 -0.000010088 9 1 -0.000085655 -0.000010474 0.000049918 10 1 -0.000003828 -0.000027452 -0.000045420 11 8 0.001909845 0.000215902 -0.001740243 12 16 0.002951984 0.000409299 -0.002351971 13 8 0.000211753 -0.001260866 -0.000296685 14 6 -0.001384779 0.000313416 0.001402870 15 1 -0.000170379 0.000001834 0.000203831 16 1 -0.000098085 0.000035014 0.000078701 17 6 -0.001012358 0.000278311 0.001544573 18 1 -0.000078438 0.000044689 0.000086470 19 1 -0.000093386 0.000029584 0.000178855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951984 RMS 0.000764407 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656548 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96149 # 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 -2.760988 -1.152099 -0.461056 2 6 0 -1.622019 -1.556737 0.135858 3 6 0 -0.661915 -0.602185 0.712182 4 6 0 -0.984046 0.839984 0.585325 5 6 0 -2.230562 1.197468 -0.107801 6 6 0 -3.072489 0.264359 -0.594130 7 1 0 -3.481539 -1.862323 -0.865698 8 1 0 -1.376279 -2.613684 0.235534 9 1 0 -2.441570 2.263015 -0.207855 10 1 0 -3.998867 0.529762 -1.099635 11 8 0 1.551814 1.186560 -0.679260 12 16 0 2.033131 -0.149229 -0.670917 13 8 0 3.226726 -0.720499 -0.165499 14 6 0 -0.165501 1.810925 1.034379 15 1 0 -0.361088 2.864308 0.884883 16 1 0 0.757954 1.631360 1.567101 17 6 0 0.469029 -1.049636 1.295487 18 1 0 1.152946 -0.425350 1.854074 19 1 0 0.725197 -2.097749 1.361946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867199 2.520576 1.483142 0.000000 5 C 2.434462 2.831138 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 1.089655 2.134084 3.468132 3.955428 3.391412 8 H 2.130466 1.089706 2.187153 3.493425 3.920785 9 H 3.439353 3.921774 3.496143 2.185985 1.090838 10 H 2.183755 3.395486 3.962226 3.467632 2.134588 11 O 4.910927 4.273561 3.168015 2.854799 3.825318 12 S 4.902383 3.999011 3.062907 3.414680 4.506636 13 O 6.010520 4.929548 3.988214 4.552960 5.784801 14 C 4.213359 3.777557 2.484620 1.346994 2.438316 15 H 4.868532 4.657964 3.483805 2.139089 2.694200 16 H 4.923821 4.228084 2.781301 2.150517 3.453229 17 C 3.678172 2.444253 1.348885 2.487251 3.782392 18 H 4.605091 3.454379 2.151489 2.788822 4.234456 19 H 4.046118 2.702852 2.140791 3.486391 4.664239 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304964 5.011351 0.000000 10 H 1.088187 2.458542 4.306030 2.494917 0.000000 11 O 4.716130 5.887708 4.883896 4.162703 5.605191 12 S 5.122920 5.777908 4.303402 5.104537 6.085214 13 O 6.390132 6.840677 4.993259 6.405680 7.392223 14 C 3.673485 5.300864 4.656319 2.632114 4.570568 15 H 4.037191 5.928137 5.608981 2.425704 4.756244 16 H 4.605639 6.008131 4.934412 3.713006 5.563483 17 C 4.223693 4.575825 2.641005 4.658893 5.309727 18 H 4.931907 5.562419 3.715570 4.939576 6.014800 19 H 4.881415 4.765969 2.439507 5.613284 5.939695 11 12 13 14 15 11 O 0.000000 12 S 1.419883 0.000000 13 O 2.589625 1.416498 0.000000 14 C 2.505107 3.403559 4.399434 0.000000 15 H 2.986734 4.151410 5.179436 1.081767 0.000000 16 H 2.423675 3.131341 3.824654 1.081113 1.799400 17 C 3.173741 2.669063 3.138106 2.941703 4.022021 18 H 3.029048 2.688223 2.909699 2.722339 3.748797 19 H 3.954302 3.104828 3.238449 4.022235 5.101923 16 17 18 19 16 H 0.000000 17 C 2.710165 0.000000 18 H 2.113865 1.081432 0.000000 19 H 3.734891 1.081008 1.795014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490575 0.6519586 0.5713594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6438494551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903483375106E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121235 -0.000132234 -0.000436522 2 6 -0.000055122 0.000039180 0.000015706 3 6 -0.000512316 0.000162941 0.000574856 4 6 -0.000762767 0.000142719 0.000628389 5 6 -0.000698194 -0.000062644 0.000379082 6 6 -0.000204986 -0.000172357 -0.000202045 7 1 0.000047836 -0.000013442 -0.000077152 8 1 0.000014442 0.000008385 -0.000008032 9 1 -0.000084089 -0.000011404 0.000050843 10 1 -0.000004381 -0.000026556 -0.000040915 11 8 0.001802879 0.000216997 -0.001554200 12 16 0.002730113 0.000356258 -0.002146299 13 8 0.000174950 -0.001194530 -0.000287070 14 6 -0.001265550 0.000282987 0.001244583 15 1 -0.000151347 0.000003205 0.000173895 16 1 -0.000092304 0.000032146 0.000077515 17 6 -0.000906454 0.000293753 0.001369145 18 1 -0.000073485 0.000044096 0.000082532 19 1 -0.000080461 0.000030501 0.000155687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730113 RMS 0.000703130 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377943 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.23074 # 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 -2.759784 -1.153403 -0.465102 2 6 0 -1.622581 -1.556425 0.135966 3 6 0 -0.666459 -0.600710 0.717578 4 6 0 -0.990985 0.841514 0.591212 5 6 0 -2.237116 1.196951 -0.104242 6 6 0 -3.074485 0.262744 -0.595992 7 1 0 -3.476773 -1.864399 -0.874607 8 1 0 -1.374680 -2.612970 0.234667 9 1 0 -2.450940 2.262134 -0.202064 10 1 0 -3.999785 0.526750 -1.104240 11 8 0 1.564417 1.187937 -0.689760 12 16 0 2.042359 -0.147887 -0.678296 13 8 0 3.228121 -0.728950 -0.167407 14 6 0 -0.177223 1.813341 1.045664 15 1 0 -0.377461 2.866683 0.902859 16 1 0 0.748423 1.634334 1.574625 17 6 0 0.460698 -1.046815 1.307920 18 1 0 1.145581 -0.419885 1.862017 19 1 0 0.717140 -2.094539 1.378037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521166 1.483677 0.000000 5 C 2.434659 2.831331 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875693 2.466861 1.347497 7 H 1.089625 2.134042 3.468404 3.955974 3.391471 8 H 2.130382 1.089718 2.187229 3.493967 3.920989 9 H 3.439544 3.921969 3.496569 2.186074 1.090828 10 H 2.183807 3.395413 3.962481 3.467927 2.134518 11 O 4.922505 4.286058 3.186952 2.879405 3.846370 12 S 4.910916 4.009836 3.080780 3.433910 4.522392 13 O 6.010307 4.930117 3.995922 4.565382 5.794989 14 C 4.213503 3.777821 2.484881 1.346545 2.438315 15 H 4.869074 4.658577 3.484346 2.138889 2.694546 16 H 4.923361 4.227569 2.780619 2.149698 3.453019 17 C 3.677836 2.444019 1.348330 2.487336 3.782444 18 H 4.604934 3.454519 2.150797 2.787649 4.233553 19 H 4.046221 2.703072 2.140578 3.486716 4.664620 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304988 5.011558 0.000000 10 H 1.088207 2.458427 4.306007 2.494874 0.000000 11 O 4.731193 5.896144 4.892826 4.185073 5.618657 12 S 5.133954 5.783232 4.311182 5.121009 6.094593 13 O 6.394528 6.837030 4.989686 6.418685 7.395746 14 C 3.673352 5.300966 4.656592 2.632116 4.570491 15 H 4.037449 5.928597 5.609593 2.426036 4.756571 16 H 4.605156 6.007674 4.933826 3.713042 5.563141 17 C 4.223428 4.575538 2.640705 4.659059 5.309476 18 H 4.931202 5.562544 3.716128 4.938484 6.014116 19 H 4.881598 4.766159 2.439626 5.613737 5.939885 11 12 13 14 15 11 O 0.000000 12 S 1.418797 0.000000 13 O 2.591374 1.415865 0.000000 14 C 2.536954 3.427097 4.419406 0.000000 15 H 3.020847 4.176508 5.203294 1.081674 0.000000 16 H 2.447970 3.150593 3.843005 1.081047 1.799325 17 C 3.194220 2.693470 3.152183 2.942144 4.022692 18 H 3.045009 2.707653 2.924218 2.720945 3.747155 19 H 3.970933 3.126366 3.249347 4.022670 5.102712 16 17 18 19 16 H 0.000000 17 C 2.709700 0.000000 18 H 2.111905 1.081263 0.000000 19 H 3.734182 1.080927 1.795066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372338 0.6484311 0.5694214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2617005764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936971787155E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124556 -0.000125305 -0.000411904 2 6 -0.000046476 0.000041892 0.000019267 3 6 -0.000485705 0.000160642 0.000538618 4 6 -0.000727559 0.000133106 0.000591055 5 6 -0.000673424 -0.000065637 0.000369014 6 6 -0.000197282 -0.000166330 -0.000178829 7 1 0.000047770 -0.000012016 -0.000072633 8 1 0.000014570 0.000008719 -0.000006604 9 1 -0.000081707 -0.000012262 0.000050470 10 1 -0.000004932 -0.000025589 -0.000036445 11 8 0.001704344 0.000215792 -0.001385827 12 16 0.002515863 0.000304788 -0.001954450 13 8 0.000140959 -0.001124831 -0.000275684 14 6 -0.001160772 0.000259980 0.001105850 15 1 -0.000135527 0.000004471 0.000148836 16 1 -0.000086916 0.000030152 0.000075041 17 6 -0.000810166 0.000299219 0.001211141 18 1 -0.000068501 0.000042721 0.000078088 19 1 -0.000069097 0.000030487 0.000134996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515863 RMS 0.000645939 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243295 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.50000 # 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 -2.758474 -1.154739 -0.469239 2 6 0 -1.623077 -1.556063 0.136114 3 6 0 -0.671138 -0.599114 0.723059 4 6 0 -0.998190 0.843056 0.597221 5 6 0 -2.243954 1.196376 -0.100479 6 6 0 -3.076599 0.261026 -0.597788 7 1 0 -3.471713 -1.866560 -0.883750 8 1 0 -1.372918 -2.612176 0.233856 9 1 0 -2.460814 2.261154 -0.195867 10 1 0 -4.000857 0.523580 -1.108717 11 8 0 1.577400 1.189450 -0.699964 12 16 0 2.051602 -0.146628 -0.685625 13 8 0 3.229401 -0.737624 -0.169384 14 6 0 -0.188945 1.815798 1.056614 15 1 0 -0.393498 2.869011 0.919731 16 1 0 0.738495 1.637473 1.582547 17 6 0 0.452598 -1.043718 1.319912 18 1 0 1.138032 -0.414263 1.870166 19 1 0 0.709589 -2.091011 1.393245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 1.089595 2.134007 3.468641 3.956464 3.391531 8 H 2.130312 1.089728 2.187289 3.494436 3.921166 9 H 3.439718 3.922138 3.496928 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468184 2.134457 11 O 4.934395 4.298827 3.206224 2.904538 3.868096 12 S 4.919344 4.020575 3.098781 3.453462 4.538486 13 O 6.009871 4.930488 4.003728 4.578074 5.805404 14 C 4.213645 3.778029 2.485070 1.346160 2.438362 15 H 4.869590 4.659098 3.484774 2.138728 2.694943 16 H 4.922913 4.227039 2.779947 2.148963 3.452846 17 C 3.677550 2.443829 1.347846 2.487365 3.782449 18 H 4.604767 3.454615 2.150144 2.786518 4.232661 19 H 4.046346 2.703308 2.140400 3.486963 4.664926 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011739 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 4.746800 5.904787 4.901913 4.208306 5.632709 12 S 5.145128 5.788301 4.318763 5.138013 6.104134 13 O 6.398942 6.832989 4.985769 6.432101 7.399298 14 C 3.673270 5.301070 4.656789 2.632194 4.570467 15 H 4.037756 5.929045 5.610088 2.426488 4.756962 16 H 4.604716 6.007222 4.933209 3.713128 5.562834 17 C 4.223170 4.575304 2.640471 4.659157 5.309230 18 H 4.930510 5.562640 3.716612 4.937413 6.013441 19 H 4.881753 4.766379 2.439802 5.614096 5.940051 11 12 13 14 15 11 O 0.000000 12 S 1.417807 0.000000 13 O 2.593113 1.415271 0.000000 14 C 2.568629 3.450589 4.439383 0.000000 15 H 3.054304 4.201161 5.226794 1.081589 0.000000 16 H 2.472720 3.170468 3.861989 1.080995 1.799283 17 C 3.214361 2.717307 3.165806 2.942403 4.023117 18 H 3.061129 2.727326 2.939073 2.719542 3.745503 19 H 3.986984 3.146955 3.259282 4.022915 5.103218 16 17 18 19 16 H 0.000000 17 C 2.709151 0.000000 18 H 2.109970 1.081116 0.000000 19 H 3.733399 1.080854 1.795133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256911 0.6449071 0.5674532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8826382248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967704232727E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124108 -0.000118228 -0.000383039 2 6 -0.000037257 0.000043794 0.000019486 3 6 -0.000456020 0.000157056 0.000499267 4 6 -0.000689695 0.000124659 0.000551903 5 6 -0.000645133 -0.000067686 0.000353762 6 6 -0.000190109 -0.000159860 -0.000155562 7 1 0.000046863 -0.000010651 -0.000067316 8 1 0.000014748 0.000008974 -0.000005760 9 1 -0.000078670 -0.000012996 0.000049013 10 1 -0.000005509 -0.000024595 -0.000032093 11 8 0.001613330 0.000212712 -0.001235603 12 16 0.002313869 0.000257028 -0.001778399 13 8 0.000109876 -0.001054867 -0.000263100 14 6 -0.001069084 0.000241827 0.000986048 15 1 -0.000122398 0.000005459 0.000128160 16 1 -0.000081987 0.000028688 0.000071929 17 6 -0.000723965 0.000297893 0.001070922 18 1 -0.000063692 0.000040891 0.000073485 19 1 -0.000059273 0.000029903 0.000116896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313869 RMS 0.000593315 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229536 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76926 # 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 -2.757084 -1.156104 -0.473407 2 6 0 -1.623492 -1.555652 0.136275 3 6 0 -0.675907 -0.597404 0.728567 4 6 0 -1.005622 0.844614 0.603309 5 6 0 -2.251040 1.195743 -0.096561 6 6 0 -3.078835 0.259210 -0.599493 7 1 0 -3.466427 -1.868799 -0.892995 8 1 0 -1.370974 -2.611302 0.233048 9 1 0 -2.471124 2.260076 -0.189373 10 1 0 -4.002101 0.520257 -1.113021 11 8 0 1.590779 1.191094 -0.709879 12 16 0 2.060838 -0.145458 -0.692896 13 8 0 3.230556 -0.746493 -0.171417 14 6 0 -0.200708 1.818321 1.067276 15 1 0 -0.409323 2.871327 0.935657 16 1 0 0.728187 1.640807 1.590826 17 6 0 0.444727 -1.040385 1.331470 18 1 0 1.130330 -0.408516 1.878487 19 1 0 0.702519 -2.087213 1.407601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876038 2.467315 1.347323 7 H 1.089567 2.133978 3.468849 3.956905 3.391591 8 H 2.130253 1.089738 2.187337 3.494844 3.921320 9 H 3.439874 3.922283 3.497230 2.186223 1.090805 10 H 2.183887 3.395278 3.962850 3.468411 2.134405 11 O 4.946632 4.311859 3.225789 2.930155 3.890470 12 S 4.927672 4.031187 3.116823 3.473265 4.554858 13 O 6.009227 4.930639 4.011565 4.590973 5.815994 14 C 4.213783 3.778197 2.485209 1.345830 2.438439 15 H 4.870076 4.659545 3.485118 2.138596 2.695363 16 H 4.922487 4.226519 2.779309 2.148303 3.452702 17 C 3.677304 2.443670 1.347421 2.487359 3.782420 18 H 4.604593 3.454673 2.149532 2.785446 4.231800 19 H 4.046481 2.703546 2.140251 3.487154 4.665171 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011896 0.000000 10 H 1.088244 2.458241 4.305972 2.494791 0.000000 11 O 4.762971 5.913697 4.911141 4.232341 5.647375 12 S 5.156426 5.793152 4.326095 5.155465 6.113830 13 O 6.403367 6.828603 4.981484 6.445846 7.402878 14 C 3.673222 5.301173 4.656933 2.632319 4.570476 15 H 4.038086 5.929473 5.610495 2.427004 4.757380 16 H 4.604316 6.006787 4.932593 3.713246 5.562557 17 C 4.222920 4.575111 2.640281 4.659206 5.308994 18 H 4.929839 5.562707 3.717023 4.936386 6.012785 19 H 4.881881 4.766608 2.440004 5.614380 5.940192 11 12 13 14 15 11 O 0.000000 12 S 1.416903 0.000000 13 O 2.594812 1.414716 0.000000 14 C 2.600215 3.474079 4.459395 0.000000 15 H 3.087293 4.225503 5.250043 1.081511 0.000000 16 H 2.497909 3.190939 3.881566 1.080954 1.799265 17 C 3.234198 2.740578 3.178976 2.942547 4.023377 18 H 3.077402 2.747190 2.954197 2.718185 3.743906 19 H 4.002501 3.166627 3.268302 4.023038 5.103532 16 17 18 19 16 H 0.000000 17 C 2.708580 0.000000 18 H 2.108125 1.080989 0.000000 19 H 3.732608 1.080787 1.795210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144253 0.6413924 0.5654565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5067168456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995931376167E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120588 -0.000111193 -0.000351752 2 6 -0.000027759 0.000045028 0.000017241 3 6 -0.000424862 0.000152555 0.000458729 4 6 -0.000650652 0.000117185 0.000512303 5 6 -0.000614380 -0.000068836 0.000334645 6 6 -0.000183611 -0.000153306 -0.000132898 7 1 0.000045275 -0.000009407 -0.000061573 8 1 0.000014968 0.000009177 -0.000005389 9 1 -0.000075142 -0.000013561 0.000046717 10 1 -0.000006112 -0.000023605 -0.000027941 11 8 0.001528809 0.000208112 -0.001102921 12 16 0.002126671 0.000214336 -0.001618699 13 8 0.000081571 -0.000986710 -0.000249828 14 6 -0.000988758 0.000226595 0.000883554 15 1 -0.000111429 0.000006111 0.000111227 16 1 -0.000077524 0.000027492 0.000068610 17 6 -0.000647586 0.000292194 0.000947782 18 1 -0.000059191 0.000038831 0.000068905 19 1 -0.000050875 0.000029003 0.000101286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126671 RMS 0.000545366 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307383 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03852 # 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 -2.755639 -1.157497 -0.477551 2 6 0 -1.623815 -1.555192 0.136419 3 6 0 -0.680726 -0.595589 0.734053 4 6 0 -1.013244 0.846191 0.609433 5 6 0 -2.258339 1.195055 -0.092542 6 6 0 -3.081200 0.257301 -0.601080 7 1 0 -3.460982 -1.871110 -0.902221 8 1 0 -1.368828 -2.610350 0.232192 9 1 0 -2.481796 2.258901 -0.182693 10 1 0 -4.003532 0.516786 -1.117108 11 8 0 1.604560 1.192863 -0.719514 12 16 0 2.070053 -0.144379 -0.700106 13 8 0 3.231575 -0.755532 -0.173496 14 6 0 -0.212544 1.820919 1.077698 15 1 0 -0.425033 2.873655 0.950792 16 1 0 0.717506 1.644345 1.599445 17 6 0 0.437076 -1.036847 1.342612 18 1 0 1.122501 -0.402667 1.886953 19 1 0 0.695904 -2.083180 1.421149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472217 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435167 2.831767 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957302 3.391651 8 H 2.130203 1.089747 2.187376 3.495201 3.921452 9 H 3.440015 3.922407 3.497483 2.186289 1.090793 10 H 2.183917 3.395215 3.962981 3.468613 2.134358 11 O 4.959240 4.325139 3.245605 2.956211 3.913449 12 S 4.935913 4.041637 3.134835 3.493257 4.571454 13 O 6.008390 4.930549 4.019369 4.604018 5.826705 14 C 4.213916 3.778336 2.485316 1.345544 2.438533 15 H 4.870531 4.659932 3.485399 2.138488 2.695785 16 H 4.922089 4.226023 2.778715 2.147713 3.452583 17 C 3.677088 2.443533 1.347047 2.487330 3.782369 18 H 4.604413 3.454698 2.148959 2.784441 4.230980 19 H 4.046616 2.703775 2.140126 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130900 4.305057 5.012030 0.000000 10 H 1.088262 2.458167 4.305957 2.494750 0.000000 11 O 4.779712 5.922924 4.920489 4.257102 5.662672 12 S 5.167839 5.797828 4.333140 5.173278 6.123681 13 O 6.407791 6.823920 4.976810 6.459838 7.406482 14 C 3.673198 5.301274 4.657040 2.632474 4.570507 15 H 4.038420 5.929877 5.610833 2.427547 4.757804 16 H 4.603952 6.006373 4.931998 3.713385 5.562307 17 C 4.222680 4.574946 2.640120 4.659219 5.308767 18 H 4.929196 5.562745 3.717367 4.935416 6.012154 19 H 4.881986 4.766836 2.440214 5.614602 5.940310 11 12 13 14 15 11 O 0.000000 12 S 1.416077 0.000000 13 O 2.596451 1.414200 0.000000 14 C 2.631785 3.497604 4.479458 0.000000 15 H 3.119973 4.249641 5.273121 1.081439 0.000000 16 H 2.523544 3.211986 3.901701 1.080921 1.799264 17 C 3.253765 2.763298 3.191700 2.942620 4.023529 18 H 3.093827 2.767209 2.969538 2.716905 3.742398 19 H 4.017530 3.185429 3.276456 4.023087 5.103719 16 17 18 19 16 H 0.000000 17 C 2.708024 0.000000 18 H 2.106404 1.080879 0.000000 19 H 3.731849 1.080728 1.795295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034317 0.6378920 0.5634333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1340157941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102189394925E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114811 -0.000104366 -0.000319646 2 6 -0.000018409 0.000045681 0.000013498 3 6 -0.000393502 0.000147415 0.000418642 4 6 -0.000611556 0.000110488 0.000473398 5 6 -0.000582113 -0.000069164 0.000313013 6 6 -0.000177683 -0.000146859 -0.000111523 7 1 0.000043182 -0.000008314 -0.000055716 8 1 0.000015198 0.000009342 -0.000005350 9 1 -0.000071283 -0.000013930 0.000043839 10 1 -0.000006717 -0.000022637 -0.000024056 11 8 0.001449816 0.000202293 -0.000986495 12 16 0.001955322 0.000177370 -0.001475036 13 8 0.000055770 -0.000921567 -0.000236307 14 6 -0.000918009 0.000212986 0.000796242 15 1 -0.000102166 0.000006443 0.000097383 16 1 -0.000073488 0.000026392 0.000065316 17 6 -0.000580374 0.000283792 0.000840391 18 1 -0.000055058 0.000036679 0.000064460 19 1 -0.000043740 0.000027955 0.000087945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955322 RMS 0.000501956 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447535 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30778 # 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 -2.754164 -1.158915 -0.481624 2 6 0 -1.624033 -1.554687 0.136526 3 6 0 -0.685564 -0.593677 0.739477 4 6 0 -1.021022 0.847785 0.615561 5 6 0 -2.265811 1.194312 -0.088468 6 6 0 -3.083696 0.255305 -0.602534 7 1 0 -3.455441 -1.873484 -0.911324 8 1 0 -1.366464 -2.609322 0.231249 9 1 0 -2.492756 2.257633 -0.175928 10 1 0 -4.005162 0.513172 -1.120949 11 8 0 1.618737 1.194750 -0.728884 12 16 0 2.079235 -0.143386 -0.707255 13 8 0 3.232446 -0.764721 -0.175607 14 6 0 -0.224476 1.823594 1.087930 15 1 0 -0.440702 2.876004 0.965273 16 1 0 0.706460 1.648082 1.608402 17 6 0 0.429636 -1.033131 1.353359 18 1 0 1.114562 -0.396731 1.895546 19 1 0 0.689714 -2.078943 1.433945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435311 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467674 1.347195 7 H 1.089514 2.133934 3.469189 3.957661 3.391708 8 H 2.130160 1.089757 2.187407 3.495514 3.921566 9 H 3.440143 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395152 3.963084 3.468793 2.134318 11 O 4.972237 4.338651 3.265632 2.982657 3.936984 12 S 4.944083 4.051905 3.152762 3.513382 4.588220 13 O 6.007374 4.930200 4.027088 4.617154 5.837485 14 C 4.214046 3.778454 2.485401 1.345296 2.438638 15 H 4.870954 4.660270 3.485632 2.138397 2.696197 16 H 4.921723 4.225558 2.778172 2.147184 3.452487 17 C 3.676897 2.443412 1.346715 2.487288 3.782301 18 H 4.604226 3.454695 2.148426 2.783504 4.230206 19 H 4.046747 2.703992 2.140022 3.487422 4.665520 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442408 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 O 4.797019 5.932506 4.929934 4.282505 5.678600 12 S 5.179361 5.802372 4.339870 5.191368 6.133686 13 O 6.412205 6.818979 4.971726 6.473991 7.410105 14 C 3.673192 5.301371 4.657122 2.632645 4.570551 15 H 4.038750 5.930254 5.611117 2.428095 4.758221 16 H 4.603623 6.005986 4.931435 3.713538 5.562082 17 C 4.222451 4.574802 2.639979 4.659208 5.308549 18 H 4.928582 5.562755 3.717652 4.934510 6.011550 19 H 4.882068 4.767055 2.440420 5.614775 5.940405 11 12 13 14 15 11 O 0.000000 12 S 1.415322 0.000000 13 O 2.598018 1.413719 0.000000 14 C 2.663399 3.521191 4.499579 0.000000 15 H 3.152471 4.273658 5.296084 1.081373 0.000000 16 H 2.549640 3.233595 3.922361 1.080896 1.799275 17 C 3.273095 2.785490 3.203986 2.942650 4.023610 18 H 3.110407 2.787356 2.985050 2.715714 3.740995 19 H 4.032119 3.203418 3.283797 4.023092 5.103822 16 17 18 19 16 H 0.000000 17 C 2.707504 0.000000 18 H 2.104817 1.080784 0.000000 19 H 3.731143 1.080675 1.795386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927043 0.6344099 0.5613863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7646380761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104581589633E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107551 -0.000097827 -0.000288037 2 6 -0.000009588 0.000045836 0.000009156 3 6 -0.000362973 0.000141813 0.000380318 4 6 -0.000573247 0.000104385 0.000436133 5 6 -0.000549137 -0.000068779 0.000290077 6 6 -0.000172067 -0.000140637 -0.000091981 7 1 0.000040761 -0.000007374 -0.000050000 8 1 0.000015386 0.000009479 -0.000005494 9 1 -0.000067234 -0.000014099 0.000040609 10 1 -0.000007271 -0.000021695 -0.000020522 11 8 0.001375573 0.000195524 -0.000884670 12 16 0.001799725 0.000146251 -0.001346601 13 8 0.000032200 -0.000859999 -0.000222902 14 6 -0.000855176 0.000200215 0.000721798 15 1 -0.000094219 0.000006502 0.000086021 16 1 -0.000069830 0.000025295 0.000062148 17 6 -0.000521446 0.000273744 0.000747128 18 1 -0.000051303 0.000034517 0.000060214 19 1 -0.000037706 0.000026850 0.000076606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799725 RMS 0.000462800 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631439 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57705 # 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 -2.752681 -1.160357 -0.485590 2 6 0 -1.624144 -1.554138 0.136583 3 6 0 -0.690393 -0.591677 0.744810 4 6 0 -1.028924 0.849396 0.621663 5 6 0 -2.273420 1.193518 -0.084384 6 6 0 -3.086320 0.253226 -0.603845 7 1 0 -3.449854 -1.875917 -0.920226 8 1 0 -1.363878 -2.608220 0.230192 9 1 0 -2.503933 2.256275 -0.169171 10 1 0 -4.006993 0.509423 -1.124526 11 8 0 1.633298 1.196749 -0.738003 12 16 0 2.088378 -0.142474 -0.714345 13 8 0 3.233158 -0.774040 -0.177741 14 6 0 -0.236517 1.826339 1.098014 15 1 0 -0.456381 2.878376 0.979220 16 1 0 0.695057 1.652001 1.617697 17 6 0 0.422396 -1.029259 1.363735 18 1 0 1.106527 -0.390721 1.904247 19 1 0 0.683919 -2.074527 1.446051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869922 2.523205 1.485415 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876316 2.467826 1.347143 7 H 1.089489 2.133918 3.469329 3.957986 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921663 9 H 3.440257 3.922596 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963164 3.468955 2.134281 11 O 4.985626 4.352379 3.285840 3.009447 3.961019 12 S 4.952198 4.061982 3.170566 3.533596 4.605107 13 O 6.006186 4.929577 4.034676 4.630328 5.848282 14 C 4.214171 3.778556 2.485470 1.345079 2.438750 15 H 4.871347 4.660567 3.485825 2.138320 2.696596 16 H 4.921389 4.225129 2.777678 2.146712 3.452411 17 C 3.676725 2.443303 1.346420 2.487236 3.782223 18 H 4.604036 3.454670 2.147930 2.782636 4.229481 19 H 4.046870 2.704194 2.139934 3.487517 4.665641 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130802 4.305097 5.012238 0.000000 10 H 1.088294 2.458046 4.305928 2.494671 0.000000 11 O 4.814875 5.942467 4.939459 4.308461 5.695146 12 S 5.190982 5.806826 4.346278 5.209657 6.143840 13 O 6.416591 6.813814 4.966223 6.488227 7.413735 14 C 3.673198 5.301465 4.657185 2.632827 4.570606 15 H 4.039069 5.930605 5.611357 2.428637 4.758627 16 H 4.603328 6.005627 4.930909 3.713702 5.561883 17 C 4.222230 4.574673 2.639852 4.659177 5.308340 18 H 4.927998 5.562739 3.717885 4.933667 6.010974 19 H 4.882132 4.767263 2.440618 5.614907 5.940481 11 12 13 14 15 11 O 0.000000 12 S 1.414629 0.000000 13 O 2.599511 1.413273 0.000000 14 C 2.695097 3.544857 4.519753 0.000000 15 H 3.184883 4.297615 5.318966 1.081311 0.000000 16 H 2.576213 3.255749 3.943505 1.080876 1.799294 17 C 3.292217 2.807187 3.215846 2.942654 4.023644 18 H 3.127145 2.807612 3.000694 2.714614 3.739699 19 H 4.046314 3.220660 3.290378 4.023070 5.103868 16 17 18 19 16 H 0.000000 17 C 2.707027 0.000000 18 H 2.103362 1.080703 0.000000 19 H 3.730496 1.080628 1.795479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822346 0.6309494 0.5593185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986997081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106790084935E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099543 -0.000091632 -0.000257905 2 6 -0.000001670 0.000045560 0.000004970 3 6 -0.000333973 0.000135863 0.000344654 4 6 -0.000536301 0.000098709 0.000401174 5 6 -0.000516132 -0.000067815 0.000266848 6 6 -0.000166444 -0.000134649 -0.000074707 7 1 0.000038168 -0.000006574 -0.000044594 8 1 0.000015481 0.000009590 -0.000005690 9 1 -0.000063117 -0.000014081 0.000037231 10 1 -0.000007724 -0.000020777 -0.000017389 11 8 0.001305415 0.000188065 -0.000795626 12 16 0.001659142 0.000120708 -0.001232319 13 8 0.000010585 -0.000802128 -0.000209904 14 6 -0.000798788 0.000187861 0.000657972 15 1 -0.000087287 0.000006342 0.000076619 16 1 -0.000066479 0.000024153 0.000059116 17 6 -0.000469902 0.000262686 0.000666360 18 1 -0.000047907 0.000032388 0.000056197 19 1 -0.000032612 0.000025731 0.000066994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659142 RMS 0.000427533 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847486 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.84631 # 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 -2.751205 -1.161821 -0.489422 2 6 0 -1.624148 -1.553548 0.136585 3 6 0 -0.695198 -0.589600 0.750034 4 6 0 -1.036926 0.851019 0.627721 5 6 0 -2.281131 1.192676 -0.080324 6 6 0 -3.089065 0.251071 -0.605011 7 1 0 -3.444264 -1.878403 -0.928869 8 1 0 -1.361075 -2.607047 0.229012 9 1 0 -2.515261 2.254834 -0.162495 10 1 0 -4.009017 0.505548 -1.127838 11 8 0 1.648222 1.198854 -0.746886 12 16 0 2.097478 -0.141630 -0.721383 13 8 0 3.233697 -0.783472 -0.179888 14 6 0 -0.248671 1.829144 1.107986 15 1 0 -0.472100 2.880765 0.992729 16 1 0 0.683312 1.656079 1.627330 17 6 0 0.415343 -1.025251 1.373769 18 1 0 1.098409 -0.384649 1.913045 19 1 0 0.678485 -2.069956 1.457528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523487 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089776 2.187452 3.496035 3.921745 9 H 3.440361 3.922666 3.498020 2.186462 1.090756 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 O 4.999403 4.366308 3.306200 3.036536 3.985493 12 S 4.960275 4.071870 3.188227 3.553860 4.622072 13 O 6.004832 4.928674 4.042098 4.643491 5.859044 14 C 4.214292 3.778646 2.485526 1.344890 2.438865 15 H 4.871714 4.660830 3.485988 2.138254 2.696977 16 H 4.921088 4.224736 2.777231 2.146289 3.452353 17 C 3.676568 2.443204 1.346157 2.487179 3.782136 18 H 4.603843 3.454627 2.147469 2.781832 4.228801 19 H 4.046986 2.704383 2.139861 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457998 4.305913 2.494633 0.000000 11 O 4.833251 5.952818 4.949053 4.334882 5.712281 12 S 5.202691 5.811225 4.352370 5.228075 6.154131 13 O 6.420929 6.808451 4.960297 6.502471 7.417350 14 C 3.673215 5.301556 4.657234 2.633015 4.570669 15 H 4.039378 5.930934 5.611562 2.429165 4.759017 16 H 4.603066 6.005297 4.930421 3.713872 5.561710 17 C 4.222019 4.574557 2.639736 4.659132 5.308139 18 H 4.927442 5.562702 3.718075 4.932885 6.010426 19 H 4.882179 4.767457 2.440804 5.615006 5.940540 11 12 13 14 15 11 O 0.000000 12 S 1.413994 0.000000 13 O 2.600929 1.412859 0.000000 14 C 2.726906 3.568607 4.539963 0.000000 15 H 3.217274 4.321549 5.341778 1.081255 0.000000 16 H 2.603269 3.278427 3.965087 1.080861 1.799319 17 C 3.311165 2.828432 3.227294 2.942640 4.023644 18 H 3.144044 2.827969 3.016436 2.713600 3.738504 19 H 4.060166 3.237226 3.296252 4.023031 5.103873 16 17 18 19 16 H 0.000000 17 C 2.706591 0.000000 18 H 2.102026 1.080634 0.000000 19 H 3.729905 1.080586 1.795575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720115 0.6275135 0.5572334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0363212566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833069604E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091377 -0.000085810 -0.000229904 2 6 0.000005057 0.000044904 0.000001485 3 6 -0.000306975 0.000129645 0.000312234 4 6 -0.000501061 0.000093324 0.000368887 5 6 -0.000483645 -0.000066419 0.000244107 6 6 -0.000160518 -0.000128841 -0.000059948 7 1 0.000035540 -0.000005892 -0.000039608 8 1 0.000015449 0.000009665 -0.000005839 9 1 -0.000059027 -0.000013906 0.000033862 10 1 -0.000008030 -0.000019879 -0.000014688 11 8 0.001238799 0.000180151 -0.000717532 12 16 0.001532415 0.000100256 -0.001130993 13 8 -0.000009293 -0.000747818 -0.000197533 14 6 -0.000747578 0.000175728 0.000602730 15 1 -0.000081135 0.000006023 0.000068738 16 1 -0.000063367 0.000022952 0.000056184 17 6 -0.000424844 0.000250995 0.000596540 18 1 -0.000044839 0.000030304 0.000052420 19 1 -0.000028324 0.000024616 0.000058858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532415 RMS 0.000395752 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095097 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.11558 # 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 -2.749748 -1.163306 -0.493104 2 6 0 -1.624050 -1.552922 0.136537 3 6 0 -0.699967 -0.587457 0.755146 4 6 0 -1.045004 0.852649 0.633722 5 6 0 -2.288911 1.191787 -0.076318 6 6 0 -3.091919 0.248845 -0.606041 7 1 0 -3.438699 -1.880934 -0.937219 8 1 0 -1.358068 -2.605809 0.227718 9 1 0 -2.526685 2.253316 -0.155957 10 1 0 -4.011217 0.501557 -1.130901 11 8 0 1.663489 1.201057 -0.755546 12 16 0 2.106535 -0.140844 -0.728379 13 8 0 3.234051 -0.793000 -0.182042 14 6 0 -0.260934 1.831995 1.117870 15 1 0 -0.487870 2.883164 1.005873 16 1 0 0.671243 1.660290 1.637290 17 6 0 0.408461 -1.021130 1.383491 18 1 0 1.090217 -0.378530 1.921929 19 1 0 0.673379 -2.065250 1.468441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832098 2.526220 1.471896 0.000000 6 C 1.457397 2.439759 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958550 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922723 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469234 2.134221 11 O 5.013556 4.380425 3.326695 3.063884 4.010349 12 S 4.968327 4.081582 3.205739 3.574150 4.639077 13 O 6.003310 4.927486 4.049329 4.656602 5.869724 14 C 4.214411 3.778725 2.485572 1.344724 2.438984 15 H 4.872057 4.661063 3.486124 2.138196 2.697340 16 H 4.920818 4.224377 2.776826 2.145912 3.452312 17 C 3.676425 2.443112 1.345921 2.487119 3.782044 18 H 4.603649 3.454572 2.147043 2.781087 4.228166 19 H 4.047093 2.704557 2.139800 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.852109 5.963556 4.958714 4.361686 5.729963 12 S 5.214475 5.815596 4.358170 5.246561 6.164544 13 O 6.425193 6.802903 4.953961 6.516655 7.420924 14 C 3.673242 5.301644 4.657271 2.633206 4.570739 15 H 4.039675 5.931242 5.611737 2.429676 4.759394 16 H 4.602836 6.004998 4.929969 3.714049 5.561563 17 C 4.221816 4.574451 2.639629 4.659075 5.307946 18 H 4.926915 5.562646 3.718228 4.932160 6.009904 19 H 4.882211 4.767637 2.440978 5.615078 5.940582 11 12 13 14 15 11 O 0.000000 12 S 1.413410 0.000000 13 O 2.602275 1.412474 0.000000 14 C 2.758835 3.592442 4.560185 0.000000 15 H 3.249681 4.345480 5.364514 1.081202 0.000000 16 H 2.630801 3.301596 3.987052 1.080849 1.799347 17 C 3.329969 2.849273 3.238348 2.942612 4.023619 18 H 3.161109 2.848426 3.032244 2.712663 3.737400 19 H 4.073720 3.253197 3.301477 4.022980 5.103849 16 17 18 19 16 H 0.000000 17 C 2.706193 0.000000 18 H 2.100796 1.080574 0.000000 19 H 3.729366 1.080549 1.795670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620209 0.6241047 0.5551345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6776123081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110726557622E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083482 -0.000080354 -0.000204396 2 6 0.000010452 0.000043919 -0.000000970 3 6 -0.000282230 0.000123202 0.000283308 4 6 -0.000467716 0.000088107 0.000339418 5 6 -0.000452053 -0.000064727 0.000222377 6 6 -0.000154085 -0.000123160 -0.000047764 7 1 0.000032978 -0.000005301 -0.000035098 8 1 0.000015262 0.000009698 -0.000005871 9 1 -0.000055039 -0.000013609 0.000030615 10 1 -0.000008161 -0.000018990 -0.000012421 11 8 0.001175276 0.000171987 -0.000648629 12 16 0.001418239 0.000084298 -0.001041387 13 8 -0.000027633 -0.000696789 -0.000185961 14 6 -0.000700493 0.000163764 0.000554295 15 1 -0.000075576 0.000005595 0.000062031 16 1 -0.000060429 0.000021698 0.000053307 17 6 -0.000385486 0.000238883 0.000536279 18 1 -0.000042064 0.000028271 0.000048894 19 1 -0.000024725 0.000023508 0.000051975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418239 RMS 0.000367053 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 35 Maximum DWI gradient std dev = 0.006376437 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38485 # 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 -2.748316 -1.164809 -0.496629 2 6 0 -1.623862 -1.552264 0.136452 3 6 0 -0.704697 -0.585260 0.760150 4 6 0 -1.053139 0.854281 0.639663 5 6 0 -2.296732 1.190856 -0.072385 6 6 0 -3.094864 0.246555 -0.606949 7 1 0 -3.433180 -1.883505 -0.945262 8 1 0 -1.354882 -2.604510 0.226332 9 1 0 -2.538153 2.251728 -0.149596 10 1 0 -4.013568 0.497461 -1.133741 11 8 0 1.679070 1.203355 -0.763991 12 16 0 2.115550 -0.140101 -0.735345 13 8 0 3.234206 -0.802606 -0.184198 14 6 0 -0.273296 1.834878 1.127684 15 1 0 -0.503690 2.885561 1.018706 16 1 0 0.658879 1.664605 1.647560 17 6 0 0.401732 -1.016915 1.392938 18 1 0 1.081958 -0.372377 1.930894 19 1 0 0.668565 -2.060434 1.478855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870803 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921877 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 O 5.028064 4.394723 3.347312 3.091451 4.035527 12 S 4.976365 4.091141 3.223114 3.594445 4.656093 13 O 6.001615 4.926015 4.056352 4.669620 5.880279 14 C 4.214527 3.778797 2.485609 1.344578 2.439104 15 H 4.872379 4.661271 3.486237 2.138145 2.697685 16 H 4.920580 4.224050 2.776459 2.145574 3.452288 17 C 3.676294 2.443028 1.345708 2.487056 3.781948 18 H 4.603456 3.454506 2.146647 2.780397 4.227573 19 H 4.047191 2.704719 2.139749 3.487704 4.665857 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012435 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 4.871404 5.974669 4.968445 4.388797 5.748141 12 S 5.226318 5.819960 4.363718 5.265065 6.175054 13 O 6.429354 6.797177 4.947234 6.530719 7.424422 14 C 3.673277 5.301731 4.657299 2.633398 4.570816 15 H 4.039961 5.931532 5.611886 2.430167 4.759757 16 H 4.602636 6.004728 4.929550 3.714229 5.561440 17 C 4.221621 4.574353 2.639530 4.659008 5.307760 18 H 4.926415 5.562576 3.718351 4.931487 6.009408 19 H 4.882231 4.767805 2.441141 5.615126 5.940611 11 12 13 14 15 11 O 0.000000 12 S 1.412873 0.000000 13 O 2.603554 1.412115 0.000000 14 C 2.790876 3.616353 4.580386 0.000000 15 H 3.282114 4.369410 5.387154 1.081153 0.000000 16 H 2.658782 3.325220 4.009337 1.080839 1.799377 17 C 3.348662 2.869768 3.249030 2.942575 4.023575 18 H 3.178346 2.868989 3.048095 2.711796 3.736379 19 H 4.087029 3.268659 3.306114 4.022920 5.103802 16 17 18 19 16 H 0.000000 17 C 2.705828 0.000000 18 H 2.099660 1.080524 0.000000 19 H 3.728870 1.080516 1.795764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522463 0.6207249 0.5530255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3226620746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112484490878E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076151 -0.000075261 -0.000181508 2 6 0.000014452 0.000042634 -0.000002270 3 6 -0.000259790 0.000116559 0.000257901 4 6 -0.000436312 0.000082985 0.000312700 5 6 -0.000421636 -0.000062860 0.000201977 6 6 -0.000147028 -0.000117541 -0.000038050 7 1 0.000030551 -0.000004775 -0.000031073 8 1 0.000014915 0.000009677 -0.000005754 9 1 -0.000051196 -0.000013225 0.000027559 10 1 -0.000008107 -0.000018104 -0.000010569 11 8 0.001114467 0.000163736 -0.000587309 12 16 0.001315292 0.000072246 -0.000962275 13 8 -0.000044592 -0.000648730 -0.000175312 14 6 -0.000656674 0.000151976 0.000511175 15 1 -0.000070471 0.000005104 0.000056216 16 1 -0.000057604 0.000020401 0.000050436 17 6 -0.000351149 0.000226482 0.000484367 18 1 -0.000039553 0.000026289 0.000045624 19 1 -0.000021718 0.000022407 0.000046165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315292 RMS 0.000341052 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702231 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65412 # 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 -2.746911 -1.166329 -0.499998 2 6 0 -1.623596 -1.551581 0.136345 3 6 0 -0.709388 -0.583021 0.765061 4 6 0 -1.061316 0.855907 0.645542 5 6 0 -2.304570 1.189883 -0.068540 6 6 0 -3.097880 0.244207 -0.607754 7 1 0 -3.427717 -1.886110 -0.952997 8 1 0 -1.351546 -2.603160 0.224886 9 1 0 -2.549626 2.250074 -0.143437 10 1 0 -4.016038 0.493274 -1.136397 11 8 0 1.694941 1.205743 -0.772226 12 16 0 2.124528 -0.139384 -0.742299 13 8 0 3.234152 -0.812276 -0.186354 14 6 0 -0.285740 1.837777 1.137435 15 1 0 -0.519548 2.887945 1.031258 16 1 0 0.646253 1.668995 1.658106 17 6 0 0.395134 -1.012627 1.402149 18 1 0 1.073634 -0.366208 1.939942 19 1 0 0.664003 -2.055531 1.488840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524171 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959020 3.391969 8 H 2.130020 1.089803 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186609 1.090719 10 H 2.184025 3.394861 3.963317 3.469465 2.134175 11 O 5.042905 4.409198 3.368045 3.119200 4.060975 12 S 4.984400 4.100578 3.240374 3.614735 4.673094 13 O 5.999737 4.924268 4.063158 4.682513 5.890667 14 C 4.214641 3.778860 2.485639 1.344450 2.439225 15 H 4.872682 4.661457 3.486331 2.138099 2.698014 16 H 4.920370 4.223752 2.776124 2.145272 3.452277 17 C 3.676172 2.442950 1.345516 2.486991 3.781849 18 H 4.603267 3.454435 2.146280 2.779757 4.227018 19 H 4.047282 2.704869 2.139706 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457890 4.305869 2.494529 0.000000 11 O 4.891087 5.986139 4.978259 4.416147 5.766759 12 S 5.238204 5.824334 4.369065 5.283546 6.185637 13 O 6.433378 6.791270 4.940142 6.544610 7.427805 14 C 3.673320 5.301816 4.657318 2.633591 4.570899 15 H 4.040236 5.931806 5.612013 2.430639 4.760107 16 H 4.602464 6.004487 4.929161 3.714412 5.561341 17 C 4.221433 4.574263 2.639439 4.658935 5.307579 18 H 4.925940 5.562496 3.718450 4.930863 6.008937 19 H 4.882239 4.767960 2.441294 5.615156 5.940627 11 12 13 14 15 11 O 0.000000 12 S 1.412377 0.000000 13 O 2.604768 1.411781 0.000000 14 C 2.823008 3.640324 4.600526 0.000000 15 H 3.314562 4.393332 5.409665 1.081108 0.000000 16 H 2.687167 3.349250 4.031868 1.080832 1.799408 17 C 3.367280 2.889985 3.259371 2.942527 4.023515 18 H 3.195764 2.889679 3.063975 2.710989 3.735431 19 H 4.100142 3.283707 3.310230 4.022852 5.103737 16 17 18 19 16 H 0.000000 17 C 2.705489 0.000000 18 H 2.098603 1.080482 0.000000 19 H 3.728412 1.080487 1.795857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426689 0.6173757 0.5509100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9715310769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114118920471E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069528 -0.000070516 -0.000161191 2 6 0.000017112 0.000041082 -0.000002434 3 6 -0.000239624 0.000109743 0.000235854 4 6 -0.000406807 0.000077876 0.000288537 5 6 -0.000392541 -0.000060918 0.000183054 6 6 -0.000139349 -0.000111930 -0.000030590 7 1 0.000028303 -0.000004294 -0.000027513 8 1 0.000014419 0.000009594 -0.000005483 9 1 -0.000047526 -0.000012787 0.000024733 10 1 -0.000007878 -0.000017218 -0.000009087 11 8 0.001056064 0.000155582 -0.000532166 12 16 0.001222357 0.000063481 -0.000892448 13 8 -0.000060317 -0.000603327 -0.000165692 14 6 -0.000615429 0.000140427 0.000472160 15 1 -0.000065720 0.000004581 0.000051087 16 1 -0.000054839 0.000019083 0.000047535 17 6 -0.000321251 0.000213875 0.000439756 18 1 -0.000037277 0.000024363 0.000042615 19 1 -0.000019224 0.000021303 0.000041274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222357 RMS 0.000317399 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 37 Maximum DWI gradient std dev = 0.007082549 at pt 71 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92339 # 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 -2.745533 -1.167863 -0.503217 2 6 0 -1.623269 -1.550878 0.136238 3 6 0 -0.714047 -0.580753 0.769899 4 6 0 -1.069522 0.857519 0.651363 5 6 0 -2.312402 1.188869 -0.064792 6 6 0 -3.100945 0.241808 -0.608480 7 1 0 -3.422312 -1.888741 -0.960439 8 1 0 -1.348094 -2.601767 0.223418 9 1 0 -2.561069 2.248360 -0.137495 10 1 0 -4.018591 0.489009 -1.138911 11 8 0 1.711075 1.208220 -0.780248 12 16 0 2.133473 -0.138678 -0.749261 13 8 0 3.233874 -0.821994 -0.188511 14 6 0 -0.298246 1.840675 1.147122 15 1 0 -0.535420 2.890305 1.043547 16 1 0 0.633405 1.673432 1.668888 17 6 0 0.388644 -1.008290 1.411170 18 1 0 1.065244 -0.360040 1.949081 19 1 0 0.659648 -2.050562 1.498469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959226 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921974 9 H 3.440692 3.922832 3.498391 2.186652 1.090707 10 H 2.184035 3.394806 3.963326 3.469566 2.134155 11 O 5.058051 4.423846 3.388893 3.147097 4.086639 12 S 4.992440 4.109930 3.257552 3.635014 4.690061 13 O 5.997664 4.922252 4.069745 4.695249 5.900851 14 C 4.214752 3.778916 2.485660 1.344336 2.439346 15 H 4.872967 4.661623 3.486407 2.138058 2.698326 16 H 4.920185 4.223478 2.775817 2.145001 3.452277 17 C 3.676059 2.442877 1.345341 2.486925 3.781748 18 H 4.603082 3.454359 2.145941 2.779163 4.226499 19 H 4.047365 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492449 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.911109 5.997941 4.988173 4.443674 5.785757 12 S 5.250116 5.828727 4.374268 5.301974 6.196265 13 O 6.437233 6.785177 4.932718 6.558280 7.431032 14 C 3.673368 5.301900 4.657328 2.633783 4.570986 15 H 4.040501 5.932063 5.612121 2.431092 4.760444 16 H 4.602316 6.004271 4.928798 3.714596 5.561264 17 C 4.221250 4.574178 2.639353 4.658856 5.307403 18 H 4.925491 5.562408 3.718528 4.930283 6.008490 19 H 4.882239 4.768104 2.441437 5.615170 5.940633 11 12 13 14 15 11 O 0.000000 12 S 1.411918 0.000000 13 O 2.605923 1.411469 0.000000 14 C 2.855193 3.664337 4.620562 0.000000 15 H 3.346995 4.417225 5.432007 1.081065 0.000000 16 H 2.715890 3.373632 4.054568 1.080825 1.799439 17 C 3.385860 2.910002 3.269406 2.942472 4.023441 18 H 3.213374 2.910526 3.079879 2.710238 3.734549 19 H 4.113114 3.298447 3.313898 4.022777 5.103656 16 17 18 19 16 H 0.000000 17 C 2.705172 0.000000 18 H 2.097618 1.080446 0.000000 19 H 3.727984 1.080461 1.795946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332686 0.6140579 0.5487912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6242468852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640243162E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063656 -0.000066086 -0.000143299 2 6 0.000018553 0.000039284 -0.000001573 3 6 -0.000221588 0.000102771 0.000216874 4 6 -0.000379104 0.000072753 0.000266649 5 6 -0.000364846 -0.000058963 0.000165621 6 6 -0.000131132 -0.000106336 -0.000025061 7 1 0.000026248 -0.000003843 -0.000024382 8 1 0.000013792 0.000009442 -0.000005071 9 1 -0.000044040 -0.000012321 0.000022147 10 1 -0.000007494 -0.000016329 -0.000007927 11 8 0.000999850 0.000147631 -0.000482012 12 16 0.001138299 0.000057525 -0.000830781 13 8 -0.000074904 -0.000560337 -0.000157156 14 6 -0.000576233 0.000129182 0.000436289 15 1 -0.000061237 0.000004055 0.000046476 16 1 -0.000052102 0.000017762 0.000044595 17 6 -0.000295322 0.000201128 0.000401554 18 1 -0.000035219 0.000022495 0.000039879 19 1 -0.000017178 0.000020189 0.000037177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138299 RMS 0.000295792 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007536554 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19266 # 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 -2.744179 -1.169412 -0.506294 2 6 0 -1.622898 -1.550164 0.136152 3 6 0 -0.718684 -0.578472 0.774687 4 6 0 -1.077743 0.859108 0.657128 5 6 0 -2.320208 1.187817 -0.061145 6 6 0 -3.104037 0.239363 -0.609149 7 1 0 -3.416962 -1.891392 -0.967607 8 1 0 -1.344563 -2.600342 0.221971 9 1 0 -2.572453 2.246589 -0.131777 10 1 0 -4.021193 0.484677 -1.141327 11 8 0 1.727446 1.210785 -0.788049 12 16 0 2.142394 -0.137964 -0.756252 13 8 0 3.233359 -0.831746 -0.190673 14 6 0 -0.310788 1.843559 1.156733 15 1 0 -0.551276 2.892628 1.055571 16 1 0 0.620379 1.677891 1.679851 17 6 0 0.382231 -1.003924 1.420049 18 1 0 1.056778 -0.353893 1.958329 19 1 0 0.655454 -2.045554 1.507820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524521 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959415 3.392060 8 H 2.129989 1.089820 2.187504 3.496906 3.922012 9 H 3.440759 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134138 11 O 5.073476 4.438670 3.409859 3.175106 4.112472 12 S 5.000496 4.119237 3.274689 3.655281 4.706982 13 O 5.995382 4.919977 4.076115 4.707798 5.910797 14 C 4.214861 3.778965 2.485674 1.344235 2.439466 15 H 4.873235 4.661771 3.486468 2.138019 2.698622 16 H 4.920022 4.223226 2.775534 2.144758 3.452289 17 C 3.675953 2.442808 1.345182 2.486858 3.781645 18 H 4.602903 3.454281 2.145625 2.778611 4.226013 19 H 4.047442 2.705137 2.139641 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931419 6.010049 4.998206 4.471322 5.805075 12 S 5.262038 5.833149 4.379394 5.320323 6.206913 13 O 6.440884 6.778883 4.924995 6.571687 7.434059 14 C 3.673421 5.301981 4.657330 2.633974 4.571077 15 H 4.040755 5.932307 5.612211 2.431526 4.760769 16 H 4.602191 6.004077 4.928457 3.714780 5.561205 17 C 4.221074 4.574098 2.639273 4.658772 5.307233 18 H 4.925066 5.562316 3.718590 4.929743 6.008066 19 H 4.882230 4.768236 2.441570 5.615171 5.940629 11 12 13 14 15 11 O 0.000000 12 S 1.411494 0.000000 13 O 2.607022 1.411176 0.000000 14 C 2.887382 3.688366 4.640446 0.000000 15 H 3.379365 4.441063 5.454131 1.081024 0.000000 16 H 2.744871 3.398301 4.077353 1.080820 1.799468 17 C 3.404443 2.929905 3.279177 2.942409 4.023356 18 H 3.231192 2.931575 3.095813 2.709537 3.733726 19 H 4.126006 3.312991 3.317198 4.022696 5.103564 16 17 18 19 16 H 0.000000 17 C 2.704873 0.000000 18 H 2.096697 1.080416 0.000000 19 H 3.727582 1.080439 1.796033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240244 0.6107723 0.5466720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2808030598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057468906E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058498 -0.000061969 -0.000127591 2 6 0.000018946 0.000037268 0.000000124 3 6 -0.000205516 0.000095658 0.000200660 4 6 -0.000353085 0.000067581 0.000246695 5 6 -0.000338581 -0.000057052 0.000149650 6 6 -0.000122511 -0.000100749 -0.000021136 7 1 0.000024391 -0.000003410 -0.000021638 8 1 0.000013062 0.000009222 -0.000004546 9 1 -0.000040745 -0.000011840 0.000019800 10 1 -0.000006986 -0.000015441 -0.000007031 11 8 0.000945664 0.000140025 -0.000435893 12 16 0.001062216 0.000053875 -0.000776203 13 8 -0.000088484 -0.000519545 -0.000149762 14 6 -0.000538692 0.000118325 0.000402821 15 1 -0.000056973 0.000003550 0.000042267 16 1 -0.000049360 0.000016452 0.000041614 17 6 -0.000272950 0.000188305 0.000368993 18 1 -0.000033365 0.000020679 0.000037407 19 1 -0.000015529 0.000019065 0.000033770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062216 RMS 0.000275977 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069104 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46193 # 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 -2.742845 -1.170975 -0.509241 2 6 0 -1.622501 -1.549447 0.136111 3 6 0 -0.723311 -0.576192 0.779454 4 6 0 -1.085969 0.860666 0.662841 5 6 0 -2.327974 1.186725 -0.057603 6 6 0 -3.107135 0.236877 -0.609783 7 1 0 -3.411664 -1.894059 -0.974526 8 1 0 -1.340989 -2.598895 0.220583 9 1 0 -2.583754 2.244765 -0.126282 10 1 0 -4.023809 0.480291 -1.143686 11 8 0 1.744031 1.213440 -0.795615 12 16 0 2.151300 -0.137224 -0.763295 13 8 0 3.232596 -0.841521 -0.192848 14 6 0 -0.323336 1.846414 1.166249 15 1 0 -0.567078 2.894905 1.067318 16 1 0 0.607227 1.682347 1.690934 17 6 0 0.375863 -0.999553 1.428843 18 1 0 1.048221 -0.347789 1.967714 19 1 0 0.651365 -2.040531 1.516975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184049 3.394701 3.963321 3.469745 2.134123 11 O 5.089155 4.453671 3.430947 3.203193 4.138429 12 S 5.008577 4.128544 3.291832 3.675536 4.723847 13 O 5.992874 4.917452 4.082274 4.720132 5.920473 14 C 4.214965 3.779007 2.485681 1.344146 2.439585 15 H 4.873487 4.661902 3.486515 2.137984 2.698903 16 H 4.919878 4.222991 2.775270 2.144539 3.452308 17 C 3.675853 2.442744 1.345036 2.486791 3.781542 18 H 4.602730 3.454202 2.145333 2.778097 4.225557 19 H 4.047511 2.705257 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.951971 6.022437 5.008383 4.499040 5.824657 12 S 5.273960 5.837607 4.384510 5.338576 6.217555 13 O 6.444296 6.772374 4.917007 6.584795 7.436847 14 C 3.673478 5.302059 4.657325 2.634162 4.571170 15 H 4.040998 5.932535 5.612284 2.431943 4.761080 16 H 4.602083 6.003903 4.928134 3.714963 5.561161 17 C 4.220904 4.574023 2.639198 4.658685 5.307067 18 H 4.924663 5.562221 3.718638 4.929239 6.007663 19 H 4.882213 4.768358 2.441695 5.615162 5.940616 11 12 13 14 15 11 O 0.000000 12 S 1.411100 0.000000 13 O 2.608068 1.410902 0.000000 14 C 2.919516 3.712382 4.660128 0.000000 15 H 3.411608 4.464810 5.475986 1.080986 0.000000 16 H 2.774008 3.423191 4.100135 1.080815 1.799496 17 C 3.423073 2.949789 3.288735 2.942340 4.023262 18 H 3.249241 2.952885 3.111799 2.708882 3.732957 19 H 4.138878 3.327464 3.320222 4.022610 5.103462 16 17 18 19 16 H 0.000000 17 C 2.704590 0.000000 18 H 2.095837 1.080390 0.000000 19 H 3.727201 1.080418 1.796117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149151 0.6075192 0.5445552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9411654044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378498192E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053978 -0.000058148 -0.000113814 2 6 0.000018478 0.000035066 0.000002435 3 6 -0.000191207 0.000088416 0.000186858 4 6 -0.000328626 0.000062370 0.000228371 5 6 -0.000313734 -0.000055215 0.000135038 6 6 -0.000113669 -0.000095210 -0.000018454 7 1 0.000022720 -0.000002991 -0.000019234 8 1 0.000012254 0.000008937 -0.000003939 9 1 -0.000037639 -0.000011359 0.000017679 10 1 -0.000006389 -0.000014558 -0.000006344 11 8 0.000893461 0.000132861 -0.000393080 12 16 0.000993271 0.000052125 -0.000727764 13 8 -0.000101129 -0.000480799 -0.000143525 14 6 -0.000502545 0.000107933 0.000371228 15 1 -0.000052886 0.000003085 0.000038369 16 1 -0.000046603 0.000015172 0.000038612 17 6 -0.000253794 0.000175469 0.000341389 18 1 -0.000031715 0.000018920 0.000035212 19 1 -0.000014226 0.000017926 0.000030962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993271 RMS 0.000257753 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008692919 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73120 # 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 -2.741527 -1.172550 -0.512068 2 6 0 -1.622095 -1.548736 0.136133 3 6 0 -0.727940 -0.573927 0.784227 4 6 0 -1.094188 0.862184 0.668503 5 6 0 -2.335682 1.185593 -0.054167 6 6 0 -3.110219 0.234357 -0.610403 7 1 0 -3.406410 -1.896735 -0.981223 8 1 0 -1.337405 -2.597439 0.219293 9 1 0 -2.594951 2.242889 -0.121008 10 1 0 -4.026408 0.475864 -1.146026 11 8 0 1.760806 1.216188 -0.802926 12 16 0 2.160203 -0.136437 -0.770415 13 8 0 3.231569 -0.851308 -0.195045 14 6 0 -0.335856 1.849228 1.175644 15 1 0 -0.582783 2.897126 1.078759 16 1 0 0.594003 1.686778 1.702069 17 6 0 0.369502 -0.995201 1.437610 18 1 0 1.039551 -0.341750 1.977271 19 1 0 0.647324 -2.035519 1.526023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498519 2.186771 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 O 5.105063 4.468854 3.452162 3.231317 4.164467 12 S 5.016696 4.137898 3.309030 3.695780 4.740649 13 O 5.990124 4.914686 4.088231 4.732224 5.929848 14 C 4.215065 3.779041 2.485683 1.344067 2.439703 15 H 4.873723 4.662017 3.486551 2.137952 2.699171 16 H 4.919748 4.222771 2.775024 2.144342 3.452333 17 C 3.675759 2.442684 1.344902 2.486723 3.781439 18 H 4.602564 3.454123 2.145061 2.777620 4.225128 19 H 4.047573 2.705368 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 O 4.972719 6.035081 5.018725 4.526781 5.844454 12 S 5.285872 5.842112 4.389683 5.356717 6.228174 13 O 6.447439 6.765631 4.908786 6.597566 7.439354 14 C 3.673536 5.302133 4.657312 2.634348 4.571264 15 H 4.041231 5.932748 5.612342 2.432343 4.761379 16 H 4.601990 6.003743 4.927827 3.715144 5.561129 17 C 4.220738 4.573951 2.639128 4.658595 5.306904 18 H 4.924281 5.562125 3.718674 4.928766 6.007280 19 H 4.882191 4.768470 2.441812 5.615144 5.940595 11 12 13 14 15 11 O 0.000000 12 S 1.410734 0.000000 13 O 2.609062 1.410644 0.000000 14 C 2.951520 3.736351 4.679552 0.000000 15 H 3.443646 4.488421 5.497510 1.080949 0.000000 16 H 2.803191 3.448227 4.122824 1.080810 1.799523 17 C 3.441797 2.969757 3.298135 2.942266 4.023162 18 H 3.267548 2.974524 3.127867 2.708271 3.732239 19 H 4.151800 3.341997 3.323064 4.022520 5.103352 16 17 18 19 16 H 0.000000 17 C 2.704321 0.000000 18 H 2.095036 1.080369 0.000000 19 H 3.726840 1.080400 1.796197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059202 0.6042986 0.5424429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052769459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610388536E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050009 -0.000054618 -0.000101733 2 6 0.000017325 0.000032700 0.000005178 3 6 -0.000178460 0.000081092 0.000175127 4 6 -0.000305628 0.000057117 0.000211420 5 6 -0.000290294 -0.000053469 0.000121698 6 6 -0.000104786 -0.000089760 -0.000016715 7 1 0.000021218 -0.000002585 -0.000017120 8 1 0.000011399 0.000008595 -0.000003279 9 1 -0.000034716 -0.000010885 0.000015768 10 1 -0.000005735 -0.000013686 -0.000005815 11 8 0.000843251 0.000126197 -0.000353061 12 16 0.000930810 0.000051945 -0.000684590 13 8 -0.000112932 -0.000444001 -0.000138449 14 6 -0.000467620 0.000098072 0.000341127 15 1 -0.000048960 0.000002669 0.000034729 16 1 -0.000043823 0.000013937 0.000035606 17 6 -0.000237569 0.000162689 0.000318156 18 1 -0.000030256 0.000017219 0.000033276 19 1 -0.000013234 0.000016771 0.000028678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930810 RMS 0.000240963 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009415744 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00048 # 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 -2.740223 -1.174139 -0.514786 2 6 0 -1.621698 -1.548040 0.136238 3 6 0 -0.732588 -0.571695 0.789032 4 6 0 -1.102387 0.863651 0.674113 5 6 0 -2.343318 1.184420 -0.050838 6 6 0 -3.113272 0.231805 -0.611025 7 1 0 -3.401195 -1.899416 -0.987722 8 1 0 -1.333845 -2.595988 0.218134 9 1 0 -2.606025 2.240963 -0.115953 10 1 0 -4.028964 0.471406 -1.148375 11 8 0 1.777749 1.219037 -0.809957 12 16 0 2.169115 -0.135583 -0.777634 13 8 0 3.230267 -0.861097 -0.197276 14 6 0 -0.348311 1.851987 1.184885 15 1 0 -0.598340 2.899284 1.089857 16 1 0 0.580764 1.691165 1.713179 17 6 0 0.363109 -0.990894 1.446413 18 1 0 1.030738 -0.335801 1.987046 19 1 0 0.643269 -2.030549 1.535055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 1.089302 2.133861 3.470038 3.959893 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440930 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963293 3.469894 2.134098 11 O 5.121180 4.484221 3.473511 3.259440 4.190544 12 S 5.024866 4.147343 3.326337 3.716014 4.757383 13 O 5.987116 4.911688 4.093993 4.744045 5.938892 14 C 4.215158 3.779068 2.485679 1.343997 2.439817 15 H 4.873942 4.662117 3.486576 2.137922 2.699424 16 H 4.919629 4.222561 2.774793 2.144163 3.452362 17 C 3.675670 2.442627 1.344779 2.486657 3.781336 18 H 4.602404 3.454045 2.144808 2.777175 4.224725 19 H 4.047629 2.705471 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 4.993625 6.047960 5.029254 4.554497 5.864417 12 S 5.297768 5.846674 4.394982 5.374733 6.238755 13 O 6.450280 6.758639 4.900360 6.609969 7.441544 14 C 3.673594 5.302202 4.657291 2.634530 4.571357 15 H 4.041451 5.932946 5.612386 2.432727 4.761664 16 H 4.601908 6.003594 4.927531 3.715323 5.561105 17 C 4.220577 4.573883 2.639062 4.658502 5.306745 18 H 4.923918 5.562029 3.718702 4.928322 6.006915 19 H 4.882161 4.768572 2.441921 5.615117 5.940566 11 12 13 14 15 11 O 0.000000 12 S 1.410393 0.000000 13 O 2.610008 1.410400 0.000000 14 C 2.983312 3.760233 4.698661 0.000000 15 H 3.475388 4.511846 5.518642 1.080914 0.000000 16 H 2.832295 3.473330 4.145329 1.080805 1.799547 17 C 3.460666 2.989917 3.307440 2.942191 4.023059 18 H 3.286148 2.996572 3.144062 2.707703 3.731571 19 H 4.164845 3.356729 3.325830 4.022429 5.103238 16 17 18 19 16 H 0.000000 17 C 2.704067 0.000000 18 H 2.094295 1.080352 0.000000 19 H 3.726498 1.080383 1.796273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970202 0.6011106 0.5403371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730704533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759593220E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046492 -0.000051374 -0.000091107 2 6 0.000015660 0.000030209 0.000008165 3 6 -0.000167097 0.000073710 0.000165176 4 6 -0.000283998 0.000051843 0.000195605 5 6 -0.000268237 -0.000051824 0.000109524 6 6 -0.000096044 -0.000084456 -0.000015630 7 1 0.000019869 -0.000002192 -0.000015263 8 1 0.000010521 0.000008206 -0.000002603 9 1 -0.000031976 -0.000010421 0.000014048 10 1 -0.000005054 -0.000012832 -0.000005400 11 8 0.000795127 0.000120081 -0.000315505 12 16 0.000874275 0.000053016 -0.000645922 13 8 -0.000123979 -0.000409069 -0.000134518 14 6 -0.000433842 0.000088802 0.000312313 15 1 -0.000045176 0.000002316 0.000031294 16 1 -0.000041032 0.000012759 0.000032629 17 6 -0.000224003 0.000150045 0.000298751 18 1 -0.000028989 0.000015578 0.000031593 19 1 -0.000012516 0.000015601 0.000026851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874275 RMS 0.000225492 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010250588 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26975 # 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 -2.738930 -1.175742 -0.517404 2 6 0 -1.621325 -1.547369 0.136444 3 6 0 -0.737269 -0.569510 0.793898 4 6 0 -1.110552 0.865058 0.679666 5 6 0 -2.350869 1.183205 -0.047618 6 6 0 -3.116279 0.229225 -0.611664 7 1 0 -3.396013 -1.902099 -0.994047 8 1 0 -1.330338 -2.594554 0.217132 9 1 0 -2.616954 2.238988 -0.111112 10 1 0 -4.031453 0.466927 -1.150756 11 8 0 1.794840 1.221994 -0.816679 12 16 0 2.178046 -0.134641 -0.784976 13 8 0 3.228674 -0.870879 -0.199557 14 6 0 -0.360660 1.854681 1.193930 15 1 0 -0.613695 2.901370 1.100564 16 1 0 0.567571 1.695488 1.724188 17 6 0 0.356638 -0.986658 1.455317 18 1 0 1.021747 -0.329971 1.997091 19 1 0 0.639130 -2.025648 1.544165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470080 3.960025 3.392219 8 H 2.129953 1.089853 2.187508 3.497307 3.922122 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 O 5.137487 4.499778 3.494999 3.287515 4.216618 12 S 5.033104 4.156926 3.343803 3.736235 4.774044 13 O 5.983833 4.908464 4.099570 4.755564 5.947575 14 C 4.215245 3.779087 2.485671 1.343934 2.439929 15 H 4.874145 4.662202 3.486592 2.137894 2.699664 16 H 4.919517 4.222360 2.774574 2.144000 3.452394 17 C 3.675585 2.442573 1.344664 2.486591 3.781232 18 H 4.602250 3.453968 2.144572 2.776761 4.224343 19 H 4.047678 2.705566 2.139560 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014650 6.061054 5.039994 4.582143 5.884508 12 S 5.309644 5.851303 4.400472 5.392610 6.249285 13 O 6.452789 6.751377 4.891755 6.621968 7.443383 14 C 3.673651 5.302263 4.657262 2.634708 4.571447 15 H 4.041660 5.933127 5.612415 2.433096 4.761935 16 H 4.601835 6.003451 4.927244 3.715497 5.561087 17 C 4.220419 4.573817 2.639000 4.658406 5.306588 18 H 4.923572 5.561933 3.718722 4.927902 6.006565 19 H 4.882126 4.768665 2.442023 5.615083 5.940529 11 12 13 14 15 11 O 0.000000 12 S 1.410075 0.000000 13 O 2.610907 1.410170 0.000000 14 C 3.014800 3.783980 4.717393 0.000000 15 H 3.506731 4.535024 5.539312 1.080880 0.000000 16 H 2.861186 3.498415 4.167554 1.080800 1.799568 17 C 3.479732 3.010378 3.316715 2.942116 4.022954 18 H 3.305082 3.019119 3.160438 2.707179 3.730951 19 H 4.178089 3.371805 3.328632 4.022338 5.103123 16 17 18 19 16 H 0.000000 17 C 2.703830 0.000000 18 H 2.093618 1.080337 0.000000 19 H 3.726176 1.080368 1.796346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881972 0.5979555 0.5382397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444802423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121832159662E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043350 -0.000048415 -0.000081742 2 6 0.000013626 0.000027623 0.000011245 3 6 -0.000156933 0.000066312 0.000156751 4 6 -0.000263687 0.000046584 0.000180781 5 6 -0.000247547 -0.000050278 0.000098436 6 6 -0.000087593 -0.000079351 -0.000014993 7 1 0.000018656 -0.000001815 -0.000013622 8 1 0.000009639 0.000007779 -0.000001931 9 1 -0.000029412 -0.000009966 0.000012502 10 1 -0.000004378 -0.000012005 -0.000005061 11 8 0.000749220 0.000114529 -0.000280238 12 16 0.000823187 0.000055078 -0.000611085 13 8 -0.000134342 -0.000375957 -0.000131702 14 6 -0.000401196 0.000080161 0.000284649 15 1 -0.000041536 0.000002032 0.000028046 16 1 -0.000038242 0.000011647 0.000029715 17 6 -0.000212861 0.000137630 0.000282685 18 1 -0.000027913 0.000013995 0.000030146 19 1 -0.000012038 0.000014418 0.000025419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823187 RMS 0.000211259 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011206596 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53902 # 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 -2.737646 -1.177361 -0.519930 2 6 0 -1.620991 -1.546735 0.136763 3 6 0 -0.741997 -0.567390 0.798848 4 6 0 -1.118667 0.866396 0.685155 5 6 0 -2.358321 1.181946 -0.044507 6 6 0 -3.119228 0.226620 -0.612327 7 1 0 -3.390860 -1.904778 -1.000219 8 1 0 -1.326913 -2.593151 0.216311 9 1 0 -2.627721 2.236965 -0.106483 10 1 0 -4.033859 0.462437 -1.153186 11 8 0 1.812058 1.225069 -0.823061 12 16 0 2.187009 -0.133588 -0.792460 13 8 0 3.226776 -0.880645 -0.201903 14 6 0 -0.372858 1.857298 1.202734 15 1 0 -0.628784 2.903379 1.110822 16 1 0 0.554489 1.699731 1.735012 17 6 0 0.350046 -0.982522 1.464388 18 1 0 1.012540 -0.324287 2.007463 19 1 0 0.634840 -2.020850 1.553449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960146 3.392254 8 H 2.129948 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922890 3.498569 2.186869 1.090634 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 O 5.153966 4.515528 3.516632 3.315496 4.242649 12 S 5.041425 4.166691 3.361477 3.756436 4.790625 13 O 5.980260 4.905020 4.104972 4.766749 5.955868 14 C 4.215323 3.779097 2.485659 1.343877 2.440036 15 H 4.874330 4.662272 3.486600 2.137868 2.699892 16 H 4.919408 4.222163 2.774368 2.143851 3.452427 17 C 3.675503 2.442522 1.344558 2.486527 3.781128 18 H 4.602102 3.453894 2.144353 2.776376 4.223981 19 H 4.047720 2.705653 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 5.035761 6.074347 5.050964 4.609670 5.904688 12 S 5.321499 5.856014 4.406213 5.410334 6.259758 13 O 6.454940 6.743831 4.882997 6.633531 7.444839 14 C 3.673705 5.302316 4.657225 2.634882 4.571534 15 H 4.041855 5.933290 5.612430 2.433452 4.762191 16 H 4.601766 6.003312 4.926963 3.715667 5.561072 17 C 4.220264 4.573753 2.638941 4.658307 5.306432 18 H 4.923241 5.561837 3.718737 4.927502 6.006228 19 H 4.882083 4.768747 2.442118 5.615040 5.940483 11 12 13 14 15 11 O 0.000000 12 S 1.409778 0.000000 13 O 2.611761 1.409953 0.000000 14 C 3.045885 3.807538 4.735683 0.000000 15 H 3.537561 4.557888 5.559445 1.080848 0.000000 16 H 2.889727 3.523393 4.189403 1.080795 1.799587 17 C 3.499052 3.031252 3.326031 2.942045 4.022852 18 H 3.324395 3.042255 3.177054 2.706700 3.730380 19 H 4.191615 3.387371 3.331586 4.022249 5.103009 16 17 18 19 16 H 0.000000 17 C 2.703612 0.000000 18 H 2.093010 1.080325 0.000000 19 H 3.725876 1.080354 1.796417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794354 0.5948335 0.5361523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6194560166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833877930E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040518 -0.000045743 -0.000073456 2 6 0.000011338 0.000024971 0.000014292 3 6 -0.000147809 0.000058957 0.000149647 4 6 -0.000244637 0.000041371 0.000166819 5 6 -0.000228212 -0.000048829 0.000088352 6 6 -0.000079553 -0.000074492 -0.000014628 7 1 0.000017563 -0.000001456 -0.000012174 8 1 0.000008777 0.000007324 -0.000001288 9 1 -0.000027022 -0.000009525 0.000011121 10 1 -0.000003729 -0.000011213 -0.000004769 11 8 0.000705693 0.000109523 -0.000247202 12 16 0.000777116 0.000057899 -0.000579486 13 8 -0.000144089 -0.000344629 -0.000129944 14 6 -0.000369733 0.000072177 0.000258128 15 1 -0.000038042 0.000001816 0.000024971 16 1 -0.000035475 0.000010608 0.000026892 17 6 -0.000203919 0.000125530 0.000269494 18 1 -0.000027017 0.000012476 0.000028905 19 1 -0.000011769 0.000013234 0.000024327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777116 RMS 0.000198200 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297029 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.80828 # 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 -2.736373 -1.178998 -0.522370 2 6 0 -1.620711 -1.546149 0.137208 3 6 0 -0.746787 -0.565353 0.803906 4 6 0 -1.126714 0.867654 0.690570 5 6 0 -2.365658 1.180640 -0.041507 6 6 0 -3.122107 0.223994 -0.613023 7 1 0 -3.385735 -1.907452 -1.006257 8 1 0 -1.323594 -2.591794 0.215688 9 1 0 -2.638305 2.234895 -0.102062 10 1 0 -4.036168 0.457945 -1.155671 11 8 0 1.829383 1.228271 -0.829073 12 16 0 2.196014 -0.132402 -0.800101 13 8 0 3.224560 -0.890384 -0.204333 14 6 0 -0.384854 1.859828 1.211248 15 1 0 -0.643541 2.905305 1.120570 16 1 0 0.541584 1.703878 1.745570 17 6 0 0.343285 -0.978513 1.473690 18 1 0 1.003073 -0.318782 2.018221 19 1 0 0.630326 -2.016188 1.563000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 1.089249 2.133860 3.470153 3.960253 3.392287 8 H 2.129945 1.089868 2.187503 3.497436 3.922156 9 H 3.441066 3.922886 3.498572 2.186898 1.090622 10 H 2.184060 3.394460 3.963220 3.470071 2.134070 11 O 5.170603 4.531474 3.538412 3.343331 4.268594 12 S 5.049845 4.176676 3.379402 3.776603 4.807119 13 O 5.976383 4.901360 4.110204 4.777565 5.963739 14 C 4.215392 3.779098 2.485644 1.343827 2.440138 15 H 4.874497 4.662328 3.486603 2.137844 2.700107 16 H 4.919301 4.221969 2.774174 2.143715 3.452460 17 C 3.675424 2.442473 1.344458 2.486465 3.781023 18 H 4.601959 3.453822 2.144147 2.776018 4.223635 19 H 4.047754 2.705732 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305763 2.494326 0.000000 11 O 5.056926 6.087824 5.062182 4.637032 5.924926 12 S 5.333332 5.860820 4.412264 5.427890 6.270170 13 O 6.456705 6.735985 4.874106 6.644622 7.445885 14 C 3.673754 5.302359 4.657178 2.635052 4.571616 15 H 4.042037 5.933434 5.612431 2.433796 4.762432 16 H 4.601701 6.003173 4.926685 3.715834 5.561058 17 C 4.220111 4.573691 2.638888 4.658204 5.306276 18 H 4.922922 5.561741 3.718748 4.927119 6.005901 19 H 4.882033 4.768820 2.442207 5.614988 5.940427 11 12 13 14 15 11 O 0.000000 12 S 1.409500 0.000000 13 O 2.612569 1.409746 0.000000 14 C 3.076463 3.830847 4.753462 0.000000 15 H 3.567759 4.580361 5.578962 1.080816 0.000000 16 H 2.917775 3.548169 4.210780 1.080790 1.799603 17 C 3.518679 3.052644 3.335456 2.941979 4.022755 18 H 3.344136 3.066070 3.193975 2.706268 3.729859 19 H 4.205505 3.403568 3.334809 4.022166 5.102898 16 17 18 19 16 H 0.000000 17 C 2.703417 0.000000 18 H 2.092478 1.080315 0.000000 19 H 3.725601 1.080342 1.796484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707218 0.5917454 0.5340769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2979798055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770373818E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037939 -0.000043348 -0.000066102 2 6 0.000008938 0.000022304 0.000017217 3 6 -0.000139604 0.000051681 0.000143667 4 6 -0.000226831 0.000036227 0.000153697 5 6 -0.000210203 -0.000047472 0.000079190 6 6 -0.000072034 -0.000069923 -0.000014395 7 1 0.000016575 -0.000001119 -0.000010891 8 1 0.000007940 0.000006854 -0.000000678 9 1 -0.000024799 -0.000009091 0.000009880 10 1 -0.000003116 -0.000010459 -0.000004517 11 8 0.000664735 0.000105026 -0.000216408 12 16 0.000735591 0.000061288 -0.000550583 13 8 -0.000153246 -0.000315075 -0.000129192 14 6 -0.000339521 0.000064866 0.000232765 15 1 -0.000034703 0.000001665 0.000022064 16 1 -0.000032756 0.000009648 0.000024192 17 6 -0.000196926 0.000113850 0.000258730 18 1 -0.000026296 0.000011023 0.000027845 19 1 -0.000011683 0.000012054 0.000023519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735591 RMS 0.000186264 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013520974 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07755 # 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 -2.735111 -1.180653 -0.524727 2 6 0 -1.620499 -1.545621 0.137789 3 6 0 -0.751650 -0.563416 0.809090 4 6 0 -1.134673 0.868823 0.695898 5 6 0 -2.372866 1.179286 -0.038621 6 6 0 -3.124909 0.221348 -0.613755 7 1 0 -3.380638 -1.910116 -1.012173 8 1 0 -1.320404 -2.590498 0.215276 9 1 0 -2.648685 2.232778 -0.097849 10 1 0 -4.038370 0.453459 -1.158215 11 8 0 1.846793 1.231611 -0.834687 12 16 0 2.205066 -0.131062 -0.807910 13 8 0 3.222012 -0.900086 -0.206865 14 6 0 -0.396599 1.862261 1.219421 15 1 0 -0.657897 2.907143 1.129741 16 1 0 0.528924 1.707913 1.755780 17 6 0 0.336312 -0.974662 1.483281 18 1 0 0.993305 -0.313486 2.029422 19 1 0 0.625518 -2.011695 1.572906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960349 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 H 3.441106 3.922880 3.498569 2.186925 1.090610 10 H 2.184059 3.394414 3.963187 3.470118 2.134062 11 O 5.187382 4.547619 3.560341 3.370971 4.294412 12 S 5.058377 4.186916 3.397615 3.796717 4.823513 13 O 5.972191 4.897490 4.115276 4.787976 5.971159 14 C 4.215450 3.779090 2.485628 1.343781 2.440237 15 H 4.874645 4.662368 3.486601 2.137822 2.700311 16 H 4.919192 4.221776 2.773991 2.143589 3.452492 17 C 3.675347 2.442428 1.344366 2.486404 3.780916 18 H 4.601820 3.453752 2.143955 2.775686 4.223302 19 H 4.047780 2.705804 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 5.078115 6.101474 5.073665 4.664181 5.945194 12 S 5.345140 5.865735 4.418673 5.445257 6.280515 13 O 6.458062 6.727827 4.865104 6.655208 7.446495 14 C 3.673799 5.302389 4.657122 2.635218 4.571692 15 H 4.042204 5.933557 5.612416 2.434129 4.762658 16 H 4.601636 6.003030 4.926408 3.715995 5.561042 17 C 4.219959 4.573630 2.638839 4.658095 5.306117 18 H 4.922613 5.561646 3.718757 4.926747 6.005580 19 H 4.881974 4.768882 2.442291 5.614925 5.940359 11 12 13 14 15 11 O 0.000000 12 S 1.409239 0.000000 13 O 2.613335 1.409549 0.000000 14 C 3.106426 3.853838 4.770660 0.000000 15 H 3.597201 4.602362 5.597784 1.080785 0.000000 16 H 2.945193 3.572644 4.231590 1.080785 1.799616 17 C 3.538668 3.074647 3.345059 2.941923 4.022667 18 H 3.364356 3.090646 3.211263 2.705885 3.729389 19 H 4.219840 3.420531 3.338419 4.022091 5.102795 16 17 18 19 16 H 0.000000 17 C 2.703250 0.000000 18 H 2.092029 1.080306 0.000000 19 H 3.725354 1.080329 1.796549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620464 0.5886926 0.5320154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9800745175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647142891E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035584 -0.000041231 -0.000059560 2 6 0.000006476 0.000019640 0.000019974 3 6 -0.000132135 0.000044569 0.000138657 4 6 -0.000210222 0.000031224 0.000141331 5 6 -0.000193516 -0.000046196 0.000070930 6 6 -0.000065069 -0.000065677 -0.000014246 7 1 0.000015684 -0.000000809 -0.000009752 8 1 0.000007146 0.000006373 -0.000000121 9 1 -0.000022747 -0.000008671 0.000008778 10 1 -0.000002560 -0.000009752 -0.000004281 11 8 0.000626453 0.000100955 -0.000187906 12 16 0.000698224 0.000065068 -0.000523917 13 8 -0.000161867 -0.000287262 -0.000129330 14 6 -0.000310681 0.000058208 0.000208655 15 1 -0.000031526 0.000001574 0.000019323 16 1 -0.000030101 0.000008765 0.000021627 17 6 -0.000191661 0.000102687 0.000249967 18 1 -0.000025738 0.000009641 0.000026934 19 1 -0.000011743 0.000010895 0.000022936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698224 RMS 0.000175403 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014888104 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34681 # 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 -2.733862 -1.182330 -0.527006 2 6 0 -1.620364 -1.545162 0.138512 3 6 0 -0.756597 -0.561596 0.814415 4 6 0 -1.142524 0.869895 0.701125 5 6 0 -2.379930 1.177883 -0.035850 6 6 0 -3.127625 0.218685 -0.614522 7 1 0 -3.375572 -1.912768 -1.017980 8 1 0 -1.317363 -2.589275 0.215085 9 1 0 -2.658841 2.230616 -0.093841 10 1 0 -4.040458 0.448988 -1.160816 11 8 0 1.864268 1.235098 -0.839878 12 16 0 2.214170 -0.129549 -0.815889 13 8 0 3.219120 -0.909737 -0.209519 14 6 0 -0.408040 1.864589 1.227200 15 1 0 -0.671780 2.908889 1.138270 16 1 0 0.516574 1.711822 1.765565 17 6 0 0.329087 -0.970994 1.493215 18 1 0 0.983198 -0.308431 2.041116 19 1 0 0.620353 -2.007405 1.583244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960434 3.392345 8 H 2.129944 1.089882 2.187495 3.497521 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184058 3.394370 3.963150 3.470159 2.134054 11 O 5.204291 4.563962 3.582419 3.398361 4.320063 12 S 5.067033 4.197438 3.416140 3.816754 4.839792 13 O 5.967671 4.893413 4.120190 4.797948 5.978100 14 C 4.215496 3.779070 2.485610 1.343740 2.440330 15 H 4.874772 4.662393 3.486595 2.137802 2.700504 16 H 4.919078 4.221581 2.773820 2.143473 3.452524 17 C 3.675271 2.442386 1.344279 2.486346 3.780805 18 H 4.601683 3.453685 2.143776 2.775378 4.222978 19 H 4.047797 2.705869 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099301 6.115284 5.085425 4.691069 5.965464 12 S 5.356919 5.870768 4.425481 5.462413 6.290791 13 O 6.458989 6.719348 4.856008 6.665255 7.446648 14 C 3.673837 5.302405 4.657053 2.635380 4.571762 15 H 4.042358 5.933657 5.612384 2.434454 4.762867 16 H 4.601571 6.002880 4.926129 3.716153 5.561024 17 C 4.219805 4.573569 2.638796 4.657979 5.305955 18 H 4.922310 5.561550 3.718766 4.926383 6.005262 19 H 4.881904 4.768934 2.442371 5.614850 5.940277 11 12 13 14 15 11 O 0.000000 12 S 1.408996 0.000000 13 O 2.614058 1.409363 0.000000 14 C 3.135674 3.876440 4.787206 0.000000 15 H 3.625766 4.623803 5.615830 1.080755 0.000000 16 H 2.971847 3.596718 4.251739 1.080780 1.799626 17 C 3.559065 3.097342 3.354898 2.941879 4.022589 18 H 3.385099 3.116050 3.228974 2.705553 3.728972 19 H 4.234698 3.438377 3.342523 4.022026 5.102701 16 17 18 19 16 H 0.000000 17 C 2.703115 0.000000 18 H 2.091671 1.080300 0.000000 19 H 3.725138 1.080318 1.796612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534033 0.5856769 0.5299700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6658250754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469528371E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033426 -0.000039372 -0.000053718 2 6 0.000004051 0.000017025 0.000022514 3 6 -0.000125296 0.000037671 0.000134470 4 6 -0.000194790 0.000026383 0.000129766 5 6 -0.000178095 -0.000044992 0.000063464 6 6 -0.000058718 -0.000061780 -0.000014083 7 1 0.000014877 -0.000000527 -0.000008742 8 1 0.000006402 0.000005895 0.000000385 9 1 -0.000020854 -0.000008260 0.000007795 10 1 -0.000002063 -0.000009095 -0.000004061 11 8 0.000590985 0.000097265 -0.000161747 12 16 0.000664459 0.000069048 -0.000499014 13 8 -0.000169918 -0.000261185 -0.000130268 14 6 -0.000283310 0.000052190 0.000185842 15 1 -0.000028525 0.000001521 0.000016756 16 1 -0.000027538 0.000007961 0.000019226 17 6 -0.000187851 0.000092142 0.000242745 18 1 -0.000025322 0.000008337 0.000026141 19 1 -0.000011919 0.000009773 0.000022529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664459 RMS 0.000165551 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016392815 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.61606 # 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 -2.732630 -1.184030 -0.529207 2 6 0 -1.620316 -1.544783 0.139381 3 6 0 -0.761635 -0.559908 0.819891 4 6 0 -1.150246 0.870861 0.706236 5 6 0 -2.386835 1.176429 -0.033197 6 6 0 -3.130250 0.216007 -0.615325 7 1 0 -3.370539 -1.915405 -1.023684 8 1 0 -1.314487 -2.588138 0.215119 9 1 0 -2.668752 2.228410 -0.090038 10 1 0 -4.042430 0.444539 -1.163464 11 8 0 1.881789 1.238741 -0.844627 12 16 0 2.223323 -0.127846 -0.824034 13 8 0 3.215875 -0.919327 -0.212313 14 6 0 -0.419128 1.866803 1.234539 15 1 0 -0.685124 2.910542 1.146098 16 1 0 0.504597 1.715592 1.774854 17 6 0 0.321576 -0.967536 1.503530 18 1 0 0.972719 -0.303643 2.053343 19 1 0 0.614773 -2.003346 1.594078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 1.089195 2.133862 3.470234 3.960506 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394325 3.963108 3.470196 2.134048 11 O 5.221319 4.580503 3.604643 3.425456 4.345510 12 S 5.075817 4.208259 3.434988 3.836680 4.855936 13 O 5.962818 4.889133 4.124950 4.807444 5.984533 14 C 4.215527 3.779039 2.485592 1.343703 2.440419 15 H 4.874879 4.662401 3.486586 2.137783 2.700686 16 H 4.918957 4.221382 2.773661 2.143366 3.452554 17 C 3.675196 2.442347 1.344198 2.486291 3.780689 18 H 4.601549 3.453622 2.143609 2.775092 4.222661 19 H 4.047805 2.705928 2.139481 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442364 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 5.120459 6.129246 5.097474 4.717655 5.985715 12 S 5.368664 5.875928 4.432717 5.479333 6.300992 13 O 6.459467 6.710540 4.846835 6.674731 7.446328 14 C 3.673868 5.302405 4.656972 2.635540 4.571823 15 H 4.042496 5.933732 5.612335 2.434772 4.763061 16 H 4.601503 6.002719 4.925844 3.716308 5.561002 17 C 4.219648 4.573509 2.638761 4.657853 5.305786 18 H 4.922010 5.561454 3.718777 4.926021 6.004943 19 H 4.881823 4.768976 2.442449 5.614761 5.940179 11 12 13 14 15 11 O 0.000000 12 S 1.408768 0.000000 13 O 2.614739 1.409185 0.000000 14 C 3.164113 3.898576 4.803035 0.000000 15 H 3.653347 4.644597 5.633025 1.080725 0.000000 16 H 2.997620 3.620290 4.271143 1.080774 1.799632 17 C 3.579911 3.120781 3.365027 2.941849 4.022524 18 H 3.406404 3.142327 3.247155 2.705275 3.728608 19 H 4.250146 3.457196 3.347220 4.021973 5.102618 16 17 18 19 16 H 0.000000 17 C 2.703016 0.000000 18 H 2.091412 1.080295 0.000000 19 H 3.724959 1.080307 1.796675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447911 0.5827008 0.5279431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3553688700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242648066E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031455 -0.000037759 -0.000048487 2 6 0.000001730 0.000014488 0.000024821 3 6 -0.000118945 0.000031056 0.000130957 4 6 -0.000180461 0.000021769 0.000118965 5 6 -0.000163924 -0.000043849 0.000056773 6 6 -0.000052972 -0.000058245 -0.000013902 7 1 0.000014142 -0.000000277 -0.000007841 8 1 0.000005709 0.000005424 0.000000839 9 1 -0.000019120 -0.000007859 0.000006925 10 1 -0.000001629 -0.000008490 -0.000003848 11 8 0.000558379 0.000093768 -0.000137959 12 16 0.000633787 0.000073136 -0.000475395 13 8 -0.000177431 -0.000236791 -0.000131906 14 6 -0.000257518 0.000046769 0.000164422 15 1 -0.000025705 0.000001500 0.000014363 16 1 -0.000025091 0.000007229 0.000016991 17 6 -0.000185190 0.000082316 0.000236636 18 1 -0.000025028 0.000007111 0.000025402 19 1 -0.000012189 0.000008706 0.000022243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633787 RMS 0.000156633 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018039888 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88531 # 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 -2.731415 -1.185755 -0.531330 2 6 0 -1.620361 -1.544490 0.140400 3 6 0 -0.766767 -0.558363 0.825524 4 6 0 -1.157819 0.871716 0.711218 5 6 0 -2.393570 1.174924 -0.030663 6 6 0 -3.132782 0.213316 -0.616159 7 1 0 -3.365546 -1.918027 -1.029288 8 1 0 -1.311788 -2.587099 0.215379 9 1 0 -2.678402 2.226163 -0.086436 10 1 0 -4.044284 0.440118 -1.166151 11 8 0 1.899342 1.242544 -0.848926 12 16 0 2.232520 -0.125939 -0.832332 13 8 0 3.212269 -0.928841 -0.215267 14 6 0 -0.429817 1.868897 1.241395 15 1 0 -0.697869 2.912099 1.153172 16 1 0 0.493050 1.719215 1.783586 17 6 0 0.313756 -0.964307 1.514252 18 1 0 0.961845 -0.299143 2.066125 19 1 0 0.608736 -1.999542 1.605454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470255 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963061 3.470226 2.134041 11 O 5.238455 4.597242 3.627007 3.452215 4.370723 12 S 5.084729 4.219383 3.454157 3.856457 4.871923 13 O 5.957624 4.884654 4.129555 4.816435 5.990437 14 C 4.215544 3.778995 2.485574 1.343669 2.440503 15 H 4.874963 4.662391 3.486576 2.137766 2.700860 16 H 4.918827 4.221177 2.773514 2.143268 3.452582 17 C 3.675121 2.442313 1.344123 2.486238 3.780567 18 H 4.601416 3.453563 2.143452 2.774827 4.222346 19 H 4.047803 2.705980 2.139462 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141572 6.143352 5.109820 4.743905 6.005931 12 S 5.380362 5.881217 4.440397 5.495990 6.311112 13 O 6.459482 6.701401 4.837600 6.683611 7.445522 14 C 3.673892 5.302387 4.656876 2.635699 4.571878 15 H 4.042619 5.933781 5.612267 2.435087 4.763240 16 H 4.601431 6.002545 4.925551 3.716461 5.560975 17 C 4.219487 4.573449 2.638734 4.657715 5.305609 18 H 4.921711 5.561356 3.718792 4.925657 6.004619 19 H 4.881728 4.769007 2.442528 5.614655 5.940062 11 12 13 14 15 11 O 0.000000 12 S 1.408556 0.000000 13 O 2.615380 1.409017 0.000000 14 C 3.191667 3.920173 4.818090 0.000000 15 H 3.679852 4.664664 5.649303 1.080697 0.000000 16 H 3.022415 3.643265 4.289728 1.080768 1.799634 17 C 3.601234 3.144992 3.375481 2.941836 4.022473 18 H 3.428297 3.169490 3.265834 2.705052 3.728299 19 H 4.266235 3.477048 3.352582 4.021935 5.102548 16 17 18 19 16 H 0.000000 17 C 2.702957 0.000000 18 H 2.091260 1.080290 0.000000 19 H 3.724818 1.080297 1.796736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362130 0.5797672 0.5259370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0489021109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126971284548E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029654 -0.000036374 -0.000043767 2 6 -0.000000442 0.000012060 0.000026876 3 6 -0.000112947 0.000024809 0.000127955 4 6 -0.000167174 0.000017437 0.000108933 5 6 -0.000150942 -0.000042758 0.000050786 6 6 -0.000047819 -0.000055076 -0.000013667 7 1 0.000013469 -0.000000062 -0.000007034 8 1 0.000005075 0.000004966 0.000001241 9 1 -0.000017537 -0.000007471 0.000006154 10 1 -0.000001256 -0.000007938 -0.000003646 11 8 0.000528617 0.000090385 -0.000116520 12 16 0.000605587 0.000077152 -0.000452610 13 8 -0.000184352 -0.000214045 -0.000134110 14 6 -0.000233395 0.000041894 0.000144438 15 1 -0.000023074 0.000001485 0.000012149 16 1 -0.000022773 0.000006566 0.000014928 17 6 -0.000183356 0.000073285 0.000231184 18 1 -0.000024822 0.000005971 0.000024688 19 1 -0.000012512 0.000007714 0.000022023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605587 RMS 0.000148547 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019811972 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15456 # 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 -2.730222 -1.187507 -0.533374 2 6 0 -1.620504 -1.544292 0.141568 3 6 0 -0.771993 -0.556971 0.831311 4 6 0 -1.165227 0.872456 0.716055 5 6 0 -2.400125 1.173367 -0.028247 6 6 0 -3.135218 0.210611 -0.617019 7 1 0 -3.360596 -1.920633 -1.034793 8 1 0 -1.309272 -2.586167 0.215865 9 1 0 -2.687779 2.223876 -0.083032 10 1 0 -4.046025 0.435726 -1.168864 11 8 0 1.916916 1.246511 -0.852771 12 16 0 2.241749 -0.123822 -0.840759 13 8 0 3.208297 -0.938270 -0.218397 14 6 0 -0.440071 1.870869 1.247735 15 1 0 -0.709968 2.913562 1.159457 16 1 0 0.481977 1.722682 1.791714 17 6 0 0.305613 -0.961320 1.525389 18 1 0 0.950568 -0.294946 2.079464 19 1 0 0.602215 -1.996011 1.617392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872930 2.525468 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469007 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 H 3.441241 3.922832 3.498481 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134035 11 O 5.255697 4.614178 3.649508 3.478611 4.395684 12 S 5.093761 4.230804 3.473625 3.876044 4.887726 13 O 5.952087 4.879976 4.134003 4.824898 5.995796 14 C 4.215543 3.778936 2.485556 1.343638 2.440585 15 H 4.875024 4.662364 3.486563 2.137750 2.701027 16 H 4.918684 4.220963 2.773379 2.143177 3.452610 17 C 3.675046 2.442283 1.344052 2.486187 3.780436 18 H 4.601283 3.453508 2.143306 2.774581 4.222030 19 H 4.047791 2.706028 2.139441 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494261 0.000000 11 O 5.162628 6.157603 5.122470 4.769797 6.026106 12 S 5.392001 5.886632 4.448522 5.512357 6.321143 13 O 6.459026 6.691928 4.828311 6.691876 7.444222 14 C 3.673906 5.302348 4.656762 2.635859 4.571924 15 H 4.042728 5.933802 5.612178 2.435402 4.763404 16 H 4.601354 6.002354 4.925246 3.716615 5.560942 17 C 4.219320 4.573390 2.638718 4.657563 5.305421 18 H 4.921408 5.561258 3.718813 4.925284 6.004287 19 H 4.881617 4.769028 2.442610 5.614530 5.939924 11 12 13 14 15 11 O 0.000000 12 S 1.408358 0.000000 13 O 2.615982 1.408857 0.000000 14 C 3.218281 3.941161 4.832328 0.000000 15 H 3.705218 4.683929 5.664618 1.080669 0.000000 16 H 3.046160 3.665554 4.307440 1.080761 1.799632 17 C 3.623046 3.169965 3.386281 2.941842 4.022440 18 H 3.450785 3.197519 3.285022 2.704885 3.728044 19 H 4.283001 3.497952 3.358661 4.021911 5.102493 16 17 18 19 16 H 0.000000 17 C 2.702943 0.000000 18 H 2.091220 1.080287 0.000000 19 H 3.724718 1.080288 1.796798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276771 0.5768794 0.5239542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7466622698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659757143E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028008 -0.000035195 -0.000039470 2 6 -0.000002411 0.000009763 0.000028677 3 6 -0.000107181 0.000018999 0.000125280 4 6 -0.000154849 0.000013439 0.000099650 5 6 -0.000139075 -0.000041712 0.000045434 6 6 -0.000043234 -0.000052252 -0.000013363 7 1 0.000012850 0.000000118 -0.000006305 8 1 0.000004499 0.000004529 0.000001591 9 1 -0.000016097 -0.000007100 0.000005472 10 1 -0.000000944 -0.000007440 -0.000003446 11 8 0.000501605 0.000087005 -0.000097363 12 16 0.000579211 0.000080955 -0.000430190 13 8 -0.000190624 -0.000192902 -0.000136750 14 6 -0.000211005 0.000037510 0.000125910 15 1 -0.000020641 0.000001457 0.000010119 16 1 -0.000020600 0.000005967 0.000013032 17 6 -0.000181990 0.000065118 0.000225952 18 1 -0.000024666 0.000004926 0.000023955 19 1 -0.000012855 0.000006815 0.000021816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579211 RMS 0.000141172 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021693479 at pt 191 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42381 # 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 -2.729052 -1.189289 -0.535336 2 6 0 -1.620744 -1.544193 0.142882 3 6 0 -0.777307 -0.555736 0.837243 4 6 0 -1.172455 0.873081 0.720737 5 6 0 -2.406495 1.171759 -0.025950 6 6 0 -3.137560 0.207892 -0.617900 7 1 0 -3.355693 -1.923228 -1.040193 8 1 0 -1.306941 -2.585346 0.216574 9 1 0 -2.696878 2.221549 -0.079823 10 1 0 -4.047657 0.431364 -1.171588 11 8 0 1.934513 1.250645 -0.856168 12 16 0 2.250990 -0.121489 -0.849284 13 8 0 3.203956 -0.947607 -0.221722 14 6 0 -0.449864 1.872717 1.253537 15 1 0 -0.721392 2.914930 1.164932 16 1 0 0.471411 1.725992 1.799205 17 6 0 0.297150 -0.958579 1.536929 18 1 0 0.938893 -0.291054 2.093338 19 1 0 0.595201 -1.992760 1.629891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487021 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 1.089140 2.133866 3.470284 3.960650 3.392434 8 H 2.129963 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498439 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 O 5.273049 4.631315 3.672142 3.504631 4.420389 12 S 5.102899 4.242500 3.493355 3.895396 4.903319 13 O 5.946204 4.875099 4.138288 4.832816 6.000600 14 C 4.215524 3.778861 2.485539 1.343610 2.440663 15 H 4.875061 4.662317 3.486550 2.137736 2.701188 16 H 4.918527 4.220738 2.773257 2.143093 3.452638 17 C 3.674970 2.442259 1.343987 2.486139 3.780295 18 H 4.601148 3.453459 2.143169 2.774352 4.221709 19 H 4.047768 2.706071 2.139417 3.487723 4.665423 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183631 6.172003 5.135429 4.795326 6.046245 12 S 5.403564 5.892165 4.457075 5.528408 6.331073 13 O 6.458093 6.682120 4.818972 6.699517 7.442426 14 C 3.673912 5.302286 4.656630 2.636021 4.571963 15 H 4.042822 5.933792 5.612066 2.435721 4.763556 16 H 4.601271 6.002142 4.924926 3.716770 5.560904 17 C 4.219144 4.573332 2.638715 4.657393 5.305219 18 H 4.921100 5.561158 3.718843 4.924899 6.003941 19 H 4.881489 4.769041 2.442697 5.614384 5.939764 11 12 13 14 15 11 O 0.000000 12 S 1.408175 0.000000 13 O 2.616547 1.408705 0.000000 14 C 3.243931 3.961481 4.845722 0.000000 15 H 3.729413 4.702336 5.678940 1.080642 0.000000 16 H 3.068815 3.687083 4.324243 1.080754 1.799627 17 C 3.645346 3.195658 3.397426 2.941867 4.022423 18 H 3.473857 3.226357 3.304706 2.704776 3.727844 19 H 4.300455 3.519886 3.365474 4.021904 5.102453 16 17 18 19 16 H 0.000000 17 C 2.702976 0.000000 18 H 2.091298 1.080285 0.000000 19 H 3.724662 1.080280 1.796861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191956 0.5740406 0.5219966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4489073192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311801763E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026493 -0.000034202 -0.000035506 2 6 -0.000004138 0.000007621 0.000030211 3 6 -0.000101544 0.000013703 0.000122744 4 6 -0.000143389 0.000009827 0.000091076 5 6 -0.000128250 -0.000040703 0.000040648 6 6 -0.000039175 -0.000049758 -0.000012976 7 1 0.000012271 0.000000262 -0.000005637 8 1 0.000003982 0.000004117 0.000001895 9 1 -0.000014790 -0.000006747 0.000004869 10 1 -0.000000689 -0.000006995 -0.000003249 11 8 0.000477207 0.000083493 -0.000080349 12 16 0.000553991 0.000084403 -0.000407687 13 8 -0.000196199 -0.000173271 -0.000139708 14 6 -0.000190378 0.000033562 0.000108837 15 1 -0.000018406 0.000001402 0.000008269 16 1 -0.000018584 0.000005427 0.000011300 17 6 -0.000180706 0.000057853 0.000220523 18 1 -0.000024517 0.000003980 0.000023167 19 1 -0.000013181 0.000006025 0.000021573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553991 RMS 0.000134370 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023672147 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.69306 # 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 -2.727905 -1.191106 -0.537211 2 6 0 -1.621078 -1.544196 0.144340 3 6 0 -0.782702 -0.554657 0.843307 4 6 0 -1.179496 0.873591 0.725254 5 6 0 -2.412680 1.170099 -0.023770 6 6 0 -3.139811 0.205156 -0.618792 7 1 0 -3.350843 -1.925816 -1.045479 8 1 0 -1.304790 -2.584640 0.217499 9 1 0 -2.705700 2.219184 -0.076804 10 1 0 -4.049191 0.427026 -1.174308 11 8 0 1.952145 1.254945 -0.859130 12 16 0 2.260222 -0.118942 -0.857871 13 8 0 3.199244 -0.956850 -0.225262 14 6 0 -0.459184 1.874444 1.258790 15 1 0 -0.732130 2.916209 1.169592 16 1 0 0.461371 1.729148 1.806038 17 6 0 0.288380 -0.956080 1.548843 18 1 0 0.926838 -0.287458 2.107705 19 1 0 0.587708 -1.989783 1.642924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960673 3.392452 8 H 2.129973 1.089915 2.187474 3.497553 3.922206 9 H 3.441300 3.922797 3.498388 2.187056 1.090529 10 H 2.184042 3.394154 3.962880 3.470289 2.134025 11 O 5.290526 4.648662 3.694907 3.530281 4.444853 12 S 5.112121 4.254441 3.513295 3.914469 4.918675 13 O 5.939974 4.870019 4.142401 4.840182 6.004848 14 C 4.215485 3.778769 2.485523 1.343583 2.440739 15 H 4.875073 4.662251 3.486536 2.137723 2.701344 16 H 4.918352 4.220499 2.773145 2.143016 3.452666 17 C 3.674892 2.442240 1.343926 2.486092 3.780141 18 H 4.601012 3.453414 2.143041 2.774139 4.221379 19 H 4.047735 2.706111 2.139391 3.487698 4.665302 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494256 0.000000 11 O 5.204598 6.186570 5.148705 4.820510 6.066368 12 S 5.415031 5.897800 4.466027 5.544122 6.340892 13 O 6.456682 6.671978 4.809580 6.706534 7.440135 14 C 3.673908 5.302200 4.656476 2.636188 4.571995 15 H 4.042902 5.933752 5.611931 2.436047 4.763695 16 H 4.601181 6.001907 4.924586 3.716930 5.560859 17 C 4.218957 4.573275 2.638726 4.657203 5.305002 18 H 4.920782 5.561056 3.718883 4.924496 6.003579 19 H 4.881343 4.769045 2.442793 5.614214 5.939578 11 12 13 14 15 11 O 0.000000 12 S 1.408005 0.000000 13 O 2.617075 1.408562 0.000000 14 C 3.268619 3.981082 4.858264 0.000000 15 H 3.752445 4.719843 5.692267 1.080616 0.000000 16 H 3.090372 3.707791 4.340128 1.080747 1.799618 17 C 3.668116 3.221992 3.408897 2.941912 4.022424 18 H 3.497481 3.255910 3.324853 2.704724 3.727696 19 H 4.318590 3.542785 3.373009 4.021914 5.102428 16 17 18 19 16 H 0.000000 17 C 2.703058 0.000000 18 H 2.091497 1.080283 0.000000 19 H 3.724649 1.080273 1.796926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107848 0.5712541 0.5200656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1558946763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930485699E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025087 -0.000033366 -0.000031789 2 6 -0.000005599 0.000005647 0.000031461 3 6 -0.000095943 0.000008985 0.000120153 4 6 -0.000132701 0.000006642 0.000083140 5 6 -0.000118375 -0.000039715 0.000036350 6 6 -0.000035608 -0.000047578 -0.000012483 7 1 0.000011722 0.000000368 -0.000005016 8 1 0.000003522 0.000003733 0.000002156 9 1 -0.000013602 -0.000006416 0.000004330 10 1 -0.000000484 -0.000006601 -0.000003048 11 8 0.000455218 0.000079742 -0.000065295 12 16 0.000529298 0.000087356 -0.000384697 13 8 -0.000201019 -0.000155056 -0.000142863 14 6 -0.000171510 0.000030007 0.000093197 15 1 -0.000016370 0.000001310 0.000006601 16 1 -0.000016729 0.000004941 0.000009721 17 6 -0.000179124 0.000051509 0.000214534 18 1 -0.000024333 0.000003139 0.000022297 19 1 -0.000013451 0.000005353 0.000021251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529298 RMS 0.000128001 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025738028 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96231 # 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 -2.726785 -1.192963 -0.538995 2 6 0 -1.621499 -1.544300 0.145935 3 6 0 -0.788163 -0.553729 0.849482 4 6 0 -1.186347 0.873993 0.729599 5 6 0 -2.418685 1.168386 -0.021704 6 6 0 -3.141979 0.202396 -0.619689 7 1 0 -3.346050 -1.928407 -1.050638 8 1 0 -1.302807 -2.584049 0.218636 9 1 0 -2.714255 2.216779 -0.073969 10 1 0 -4.050638 0.422702 -1.177010 11 8 0 1.969837 1.259410 -0.861672 12 16 0 2.269419 -0.116186 -0.866474 13 8 0 3.194158 -0.966005 -0.229035 14 6 0 -0.468032 1.876056 1.263493 15 1 0 -0.742190 2.917404 1.173450 16 1 0 0.451858 1.732157 1.812212 17 6 0 0.279331 -0.953807 1.561084 18 1 0 0.914439 -0.284137 2.122501 19 1 0 0.579765 -1.987065 1.656443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469031 1.346802 7 H 1.089104 2.133870 3.470300 3.960683 3.392468 8 H 2.129985 1.089921 2.187471 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962805 3.470300 2.134021 11 O 5.308155 4.666235 3.717806 3.555585 4.469111 12 S 5.121400 4.266582 3.533377 3.933220 4.933769 13 O 5.933393 4.864728 4.146330 4.846999 6.008545 14 C 4.215425 3.778659 2.485507 1.343559 2.440815 15 H 4.875059 4.662165 3.486521 2.137711 2.701498 16 H 4.918157 4.220245 2.773045 2.142945 3.452695 17 C 3.674814 2.442229 1.343869 2.486047 3.779975 18 H 4.600873 3.453376 2.142922 2.773940 4.221037 19 H 4.047693 2.706148 2.139362 3.487670 4.665164 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225561 6.201334 5.162310 4.845383 6.086512 12 S 5.426382 5.903520 4.475334 5.559477 6.350586 13 O 6.454797 6.661499 4.800122 6.712935 7.437354 14 C 3.673895 5.302088 4.656299 2.636363 4.572019 15 H 4.042969 5.933679 5.611769 2.436384 4.763825 16 H 4.601084 6.001646 4.924223 3.717096 5.560808 17 C 4.218760 4.573218 2.638753 4.656991 5.304768 18 H 4.920452 5.560953 3.718935 4.924071 6.003197 19 H 4.881177 4.769041 2.442899 5.614018 5.939365 11 12 13 14 15 11 O 0.000000 12 S 1.407848 0.000000 13 O 2.617569 1.408426 0.000000 14 C 3.292383 3.999928 4.869968 0.000000 15 H 3.774355 4.736428 5.704618 1.080591 0.000000 16 H 3.110852 3.727634 4.355109 1.080739 1.799605 17 C 3.691325 3.248861 3.420657 2.941978 4.022442 18 H 3.521603 3.286054 3.345412 2.704729 3.727598 19 H 4.337372 3.566543 3.381218 4.021940 5.102418 16 17 18 19 16 H 0.000000 17 C 2.703190 0.000000 18 H 2.091818 1.080282 0.000000 19 H 3.724680 1.080267 1.796992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024639 0.5685228 0.5181618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8678643630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518177142E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023757 -0.000032663 -0.000028248 2 6 -0.000006766 0.000003853 0.000032428 3 6 -0.000090319 0.000004891 0.000117309 4 6 -0.000122699 0.000003910 0.000075779 5 6 -0.000109357 -0.000038742 0.000032471 6 6 -0.000032490 -0.000045683 -0.000011874 7 1 0.000011189 0.000000437 -0.000004426 8 1 0.000003119 0.000003382 0.000002374 9 1 -0.000012523 -0.000006107 0.000003844 10 1 -0.000000326 -0.000006258 -0.000002843 11 8 0.000435408 0.000075607 -0.000051976 12 16 0.000504585 0.000089711 -0.000360887 13 8 -0.000205056 -0.000138119 -0.000146121 14 6 -0.000154359 0.000026808 0.000078936 15 1 -0.000014531 0.000001178 0.000005110 16 1 -0.000015037 0.000004507 0.000008286 17 6 -0.000176897 0.000046075 0.000207700 18 1 -0.000024070 0.000002408 0.000021323 19 1 -0.000013632 0.000004803 0.000020817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504585 RMS 0.000121933 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027898136 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23156 # 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 -2.725691 -1.194868 -0.540678 2 6 0 -1.621997 -1.544505 0.147662 3 6 0 -0.793676 -0.552940 0.855743 4 6 0 -1.193009 0.874292 0.733765 5 6 0 -2.424519 1.166618 -0.019751 6 6 0 -3.144072 0.199604 -0.620580 7 1 0 -3.341318 -1.931015 -1.055650 8 1 0 -1.300977 -2.583571 0.219977 9 1 0 -2.722558 2.214331 -0.071315 10 1 0 -4.052014 0.418376 -1.179676 11 8 0 1.987627 1.264040 -0.863808 12 16 0 2.278549 -0.113229 -0.875047 13 8 0 3.188696 -0.975083 -0.233063 14 6 0 -0.476422 1.877563 1.267656 15 1 0 -0.751601 2.918523 1.176531 16 1 0 0.442861 1.735035 1.817733 17 6 0 0.270042 -0.951737 1.573593 18 1 0 0.901743 -0.281062 2.137644 19 1 0 0.571423 -1.984583 1.670382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873106 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960680 3.392483 8 H 2.130001 1.089927 2.187468 3.497492 3.922210 9 H 3.441358 3.922759 3.498258 2.187094 1.090499 10 H 2.184035 3.394070 3.962720 3.470307 2.134018 11 O 5.325974 4.684057 3.740845 3.580585 4.493212 12 S 5.130707 4.278872 3.553526 3.951605 4.948574 13 O 5.926458 4.859214 4.150059 4.853276 6.011703 14 C 4.215342 3.778529 2.485491 1.343536 2.440890 15 H 4.875020 4.662058 3.486506 2.137700 2.701651 16 H 4.917942 4.219972 2.772954 2.142880 3.452726 17 C 3.674733 2.442225 1.343816 2.486003 3.779793 18 H 4.600731 3.453344 2.142810 2.773752 4.220681 19 H 4.047641 2.706185 2.139330 3.487640 4.665006 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246572 6.216336 5.176256 4.870004 6.106733 12 S 5.437594 5.909303 4.484939 5.574459 6.360144 13 O 6.452442 6.650680 4.790579 6.718739 7.434090 14 C 3.673872 5.301947 4.656097 2.636548 4.572037 15 H 4.043024 5.933573 5.611581 2.436735 4.763945 16 H 4.600979 6.001355 4.923835 3.717271 5.560751 17 C 4.218549 4.573163 2.638798 4.656754 5.304514 18 H 4.920107 5.560849 3.719001 4.923621 6.002794 19 H 4.880992 4.769031 2.443019 5.613795 5.939126 11 12 13 14 15 11 O 0.000000 12 S 1.407705 0.000000 13 O 2.618030 1.408299 0.000000 14 C 3.315280 4.017996 4.880864 0.000000 15 H 3.795216 4.752083 5.716036 1.080567 0.000000 16 H 3.130303 3.746584 4.369223 1.080731 1.799589 17 C 3.714928 3.276131 3.432651 2.942065 4.022477 18 H 3.546153 3.316636 3.366315 2.704788 3.727549 19 H 4.356754 3.591024 3.390031 4.021981 5.102423 16 17 18 19 16 H 0.000000 17 C 2.703371 0.000000 18 H 2.092262 1.080281 0.000000 19 H 3.724754 1.080263 1.797061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942540 0.5658495 0.5162854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5850322055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076581573E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022473 -0.000032069 -0.000024825 2 6 -0.000007630 0.000002245 0.000033103 3 6 -0.000084631 0.000001456 0.000114055 4 6 -0.000113302 0.000001640 0.000068904 5 6 -0.000101107 -0.000037776 0.000028934 6 6 -0.000029779 -0.000044040 -0.000011141 7 1 0.000010662 0.000000468 -0.000003859 8 1 0.000002767 0.000003066 0.000002554 9 1 -0.000011541 -0.000005821 0.000003403 10 1 -0.000000210 -0.000005960 -0.000002627 11 8 0.000417522 0.000070944 -0.000040140 12 16 0.000479431 0.000091409 -0.000336045 13 8 -0.000208294 -0.000122310 -0.000149398 14 6 -0.000138853 0.000023944 0.000065992 15 1 -0.000012882 0.000001009 0.000003791 16 1 -0.000013506 0.000004120 0.000006985 17 6 -0.000173730 0.000041518 0.000199825 18 1 -0.000023695 0.000001788 0.000020239 19 1 -0.000013695 0.000004370 0.000020250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479431 RMS 0.000116055 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030170005 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50081 # 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 -2.724625 -1.196828 -0.542251 2 6 0 -1.622561 -1.544808 0.149515 3 6 0 -0.799220 -0.552277 0.862063 4 6 0 -1.199487 0.874498 0.737746 5 6 0 -2.430197 1.164793 -0.017909 6 6 0 -3.146102 0.196771 -0.621456 7 1 0 -3.336651 -1.933656 -1.060493 8 1 0 -1.299279 -2.583200 0.221518 9 1 0 -2.730632 2.211837 -0.068839 10 1 0 -4.053339 0.414030 -1.182290 11 8 0 2.005568 1.268835 -0.865552 12 16 0 2.287579 -0.110081 -0.883542 13 8 0 3.182854 -0.984102 -0.237369 14 6 0 -0.484375 1.878976 1.271291 15 1 0 -0.760403 2.919573 1.178870 16 1 0 0.434359 1.737799 1.822616 17 6 0 0.260561 -0.949842 1.586299 18 1 0 0.888807 -0.278191 2.153041 19 1 0 0.562743 -1.982301 1.684663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469020 1.346795 7 H 1.089067 2.133876 3.470300 3.960665 3.392496 8 H 2.130019 1.089933 2.187466 3.497446 3.922213 9 H 3.441388 3.922739 3.498179 2.187112 1.090484 10 H 2.184032 3.394030 3.962627 3.470308 2.134015 11 O 5.344037 4.702155 3.764032 3.605335 4.517226 12 S 5.140008 4.291252 3.573655 3.969585 4.963067 13 O 5.919165 4.853461 4.153570 4.859029 6.014338 14 C 4.215237 3.778379 2.485475 1.343514 2.440966 15 H 4.874955 4.661930 3.486491 2.137690 2.701804 16 H 4.917703 4.219679 2.772873 2.142821 3.452759 17 C 3.674651 2.442228 1.343768 2.485960 3.779595 18 H 4.600585 3.453317 2.142704 2.773575 4.220309 19 H 4.047579 2.706220 2.139295 3.487608 4.664830 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442325 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 O 5.267694 6.231633 5.190560 4.894445 6.127100 12 S 5.448646 5.915125 4.494778 5.589051 6.369552 13 O 6.449626 6.639513 4.780922 6.723969 7.430353 14 C 3.673839 5.301779 4.655869 2.636743 4.572048 15 H 4.043067 5.933434 5.611366 2.437103 4.764058 16 H 4.600865 6.001034 4.923419 3.717456 5.560688 17 C 4.218324 4.573109 2.638861 4.656493 5.304240 18 H 4.919747 5.560742 3.719082 4.923142 6.002366 19 H 4.880786 4.769016 2.443154 5.613544 5.938858 11 12 13 14 15 11 O 0.000000 12 S 1.407574 0.000000 13 O 2.618462 1.408180 0.000000 14 C 3.337392 4.035268 4.890997 0.000000 15 H 3.815127 4.766817 5.726578 1.080544 0.000000 16 H 3.148789 3.764622 4.382524 1.080723 1.799570 17 C 3.738870 3.303652 3.444814 2.942171 4.022528 18 H 3.571043 3.347486 3.387481 2.704900 3.727546 19 H 4.376668 3.616068 3.399352 4.022039 5.102442 16 17 18 19 16 H 0.000000 17 C 2.703602 0.000000 18 H 2.092826 1.080280 0.000000 19 H 3.724870 1.080260 1.797133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861782 0.5632368 0.5144357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3075975455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606840181E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021204 -0.000031565 -0.000021471 2 6 -0.000008187 0.000000820 0.000033479 3 6 -0.000078864 -0.000001312 0.000110272 4 6 -0.000104447 -0.000000170 0.000062441 5 6 -0.000093542 -0.000036801 0.000025681 6 6 -0.000027441 -0.000042620 -0.000010276 7 1 0.000010131 0.000000463 -0.000003305 8 1 0.000002466 0.000002784 0.000002695 9 1 -0.000010643 -0.000005560 0.000002996 10 1 -0.000000131 -0.000005705 -0.000002402 11 8 0.000401295 0.000065595 -0.000029530 12 16 0.000453557 0.000092443 -0.000310105 13 8 -0.000210736 -0.000107471 -0.000152614 14 6 -0.000124903 0.000021399 0.000054291 15 1 -0.000011417 0.000000812 0.000002636 16 1 -0.000012128 0.000003779 0.000005804 17 6 -0.000169417 0.000037783 0.000190826 18 1 -0.000023179 0.000001281 0.000019045 19 1 -0.000013619 0.000004046 0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453557 RMS 0.000110287 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032583689 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.77006 # 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 -2.723588 -1.198855 -0.543703 2 6 0 -1.623176 -1.545206 0.151488 3 6 0 -0.804775 -0.551723 0.868409 4 6 0 -1.205789 0.874622 0.741536 5 6 0 -2.435734 1.162908 -0.016176 6 6 0 -3.148084 0.193881 -0.622307 7 1 0 -3.332055 -1.936350 -1.065139 8 1 0 -1.297689 -2.582931 0.223250 9 1 0 -2.738503 2.209290 -0.066541 10 1 0 -4.054633 0.409640 -1.184834 11 8 0 2.023719 1.273793 -0.866908 12 16 0 2.296475 -0.106753 -0.891910 13 8 0 3.176625 -0.993084 -0.241981 14 6 0 -0.491924 1.880311 1.274416 15 1 0 -0.768651 2.920566 1.180507 16 1 0 0.426320 1.740473 1.826881 17 6 0 0.250943 -0.948084 1.599125 18 1 0 0.875697 -0.275479 2.168588 19 1 0 0.553801 -1.980180 1.699195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 1.089049 2.133880 3.470295 3.960637 3.392509 8 H 2.130040 1.089939 2.187465 3.497391 3.922217 9 H 3.441418 3.922720 3.498090 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 O 5.362404 4.720564 3.787376 3.629897 4.541229 12 S 5.149268 4.303659 3.593671 3.987117 4.977223 13 O 5.911506 4.847447 4.156840 4.864277 6.016467 14 C 4.215109 3.778209 2.485459 1.343493 2.441043 15 H 4.874865 4.661782 3.486475 2.137680 2.701959 16 H 4.917442 4.219367 2.772801 2.142767 3.452795 17 C 3.674566 2.442239 1.343722 2.485917 3.779381 18 H 4.600434 3.453297 2.142606 2.773408 4.219920 19 H 4.047510 2.706257 2.139257 3.487572 4.664635 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493323 0.000000 9 H 2.130377 4.305326 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 5.289006 6.247290 5.205240 4.918790 6.147699 12 S 5.459514 5.920961 4.504781 5.603240 6.378796 13 O 6.446354 6.627991 4.771116 6.728650 7.426150 14 C 3.673797 5.301581 4.655614 2.636951 4.572054 15 H 4.043100 5.933263 5.611124 2.437491 4.764165 16 H 4.600742 6.000682 4.922973 3.717653 5.560619 17 C 4.218084 4.573057 2.638943 4.656205 5.303945 18 H 4.919370 5.560634 3.719178 4.922633 6.001914 19 H 4.880560 4.768997 2.443304 5.613266 5.938562 11 12 13 14 15 11 O 0.000000 12 S 1.407455 0.000000 13 O 2.618866 1.408068 0.000000 14 C 3.358808 4.051736 4.900420 0.000000 15 H 3.834201 4.780645 5.736318 1.080522 0.000000 16 H 3.166382 3.781739 4.395078 1.080715 1.799549 17 C 3.763082 3.331260 3.457067 2.942296 4.022595 18 H 3.596169 3.378421 3.408823 2.705062 3.727585 19 H 4.397031 3.641492 3.409066 4.022110 5.102473 16 17 18 19 16 H 0.000000 17 C 2.703880 0.000000 18 H 2.093505 1.080278 0.000000 19 H 3.725026 1.080259 1.797207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782606 0.5606872 0.5126118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0357604843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109674876E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019927 -0.000031118 -0.000018174 2 6 -0.000008431 -0.000000421 0.000033565 3 6 -0.000073035 -0.000003427 0.000105893 4 6 -0.000096089 -0.000001541 0.000056311 5 6 -0.000086577 -0.000035809 0.000022669 6 6 -0.000025446 -0.000041402 -0.000009283 7 1 0.000009588 0.000000421 -0.000002765 8 1 0.000002211 0.000002538 0.000002800 9 1 -0.000009822 -0.000005320 0.000002618 10 1 -0.000000088 -0.000005489 -0.000002165 11 8 0.000386467 0.000059385 -0.000019890 12 16 0.000426859 0.000092874 -0.000283148 13 8 -0.000212401 -0.000093443 -0.000155710 14 6 -0.000112397 0.000019170 0.000043752 15 1 -0.000010123 0.000000598 0.000001631 16 1 -0.000010898 0.000003481 0.000004738 17 6 -0.000163842 0.000034800 0.000180720 18 1 -0.000022509 0.000000881 0.000017753 19 1 -0.000013394 0.000003821 0.000018685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426859 RMS 0.000104589 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035182697 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03932 # 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 -2.722583 -1.200960 -0.545018 2 6 0 -1.623826 -1.545693 0.153573 3 6 0 -0.810316 -0.551259 0.874749 4 6 0 -1.211925 0.874675 0.745129 5 6 0 -2.441149 1.160958 -0.014553 6 6 0 -3.150033 0.190920 -0.623120 7 1 0 -3.327537 -1.939120 -1.069556 8 1 0 -1.296180 -2.582757 0.225169 9 1 0 -2.746199 2.206685 -0.064424 10 1 0 -4.055921 0.405178 -1.187288 11 8 0 2.042147 1.278912 -0.867873 12 16 0 2.305197 -0.103258 -0.900102 13 8 0 3.170001 -1.002055 -0.246926 14 6 0 -0.499104 1.881584 1.277048 15 1 0 -0.776404 2.921514 1.181480 16 1 0 0.418710 1.743083 1.830548 17 6 0 0.241252 -0.946424 1.611990 18 1 0 0.862486 -0.272874 2.184176 19 1 0 0.544679 -1.978176 1.713883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 1.089031 2.133884 3.470285 3.960597 3.392521 8 H 2.130065 1.089945 2.187464 3.497326 3.922222 9 H 3.441449 3.922701 3.497992 2.187150 1.090453 10 H 2.184028 3.393949 3.962414 3.470299 2.134011 11 O 5.381139 4.739314 3.810879 3.654335 4.565305 12 S 5.158450 4.316025 3.613478 4.004158 4.991016 13 O 5.903471 4.841148 4.159843 4.869041 6.018108 14 C 4.214958 3.778019 2.485443 1.343473 2.441122 15 H 4.874752 4.661615 3.486458 2.137670 2.702116 16 H 4.917157 4.219034 2.772736 2.142718 3.452834 17 C 3.674479 2.442257 1.343680 2.485875 3.779151 18 H 4.600279 3.453283 2.142513 2.773248 4.219513 19 H 4.047432 2.706293 2.139217 3.487535 4.664421 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457668 4.305689 2.494319 0.000000 11 O 5.310590 6.263378 5.220312 4.943131 6.168620 12 S 5.470173 5.926786 4.514872 5.617009 6.387864 13 O 6.442635 6.616102 4.761120 6.732811 7.421491 14 C 3.673746 5.301355 4.655333 2.637172 4.572054 15 H 4.043123 5.933060 5.610855 2.437899 4.764268 16 H 4.600612 6.000299 4.922498 3.717862 5.560544 17 C 4.217829 4.573006 2.639044 4.655892 5.303629 18 H 4.918976 5.560525 3.719289 4.922095 6.001437 19 H 4.880314 4.768974 2.443471 5.612960 5.938240 11 12 13 14 15 11 O 0.000000 12 S 1.407348 0.000000 13 O 2.619244 1.407963 0.000000 14 C 3.379623 4.067392 4.909195 0.000000 15 H 3.852560 4.793589 5.745333 1.080501 0.000000 16 H 3.183155 3.797928 4.406959 1.080707 1.799524 17 C 3.787488 3.358780 3.469327 2.942439 4.022675 18 H 3.621414 3.409245 3.430245 2.705272 3.727663 19 H 4.417748 3.667105 3.419049 4.022196 5.102517 16 17 18 19 16 H 0.000000 17 C 2.704202 0.000000 18 H 2.094295 1.080277 0.000000 19 H 3.725218 1.080260 1.797285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705270 0.5582036 0.5108127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7697492654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585556178E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018628 -0.000030711 -0.000014928 2 6 -0.000008382 -0.000001487 0.000033361 3 6 -0.000067169 -0.000004909 0.000100902 4 6 -0.000088191 -0.000002498 0.000050480 5 6 -0.000080159 -0.000034795 0.000019862 6 6 -0.000023757 -0.000040355 -0.000008179 7 1 0.000009029 0.000000344 -0.000002237 8 1 0.000002000 0.000002326 0.000002871 9 1 -0.000009068 -0.000005101 0.000002265 10 1 -0.000000076 -0.000005307 -0.000001916 11 8 0.000372789 0.000052107 -0.000010990 12 16 0.000399400 0.000092845 -0.000255392 13 8 -0.000213338 -0.000080066 -0.000158635 14 6 -0.000101219 0.000017249 0.000034280 15 1 -0.000008993 0.000000378 0.000000771 16 1 -0.000009803 0.000003228 0.000003773 17 6 -0.000156996 0.000032488 0.000169628 18 1 -0.000021680 0.000000587 0.000016384 19 1 -0.000013015 0.000003678 0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399400 RMS 0.000098958 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038030216 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30857 # 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 -2.721613 -1.203156 -0.546183 2 6 0 -1.624495 -1.546265 0.155764 3 6 0 -0.815816 -0.550864 0.881046 4 6 0 -1.217903 0.874669 0.748514 5 6 0 -2.446460 1.158940 -0.013042 6 6 0 -3.151966 0.187872 -0.623883 7 1 0 -3.323105 -1.941988 -1.073710 8 1 0 -1.294723 -2.582668 0.227267 9 1 0 -2.753749 2.204014 -0.062490 10 1 0 -4.057228 0.400615 -1.189632 11 8 0 2.060918 1.284187 -0.868431 12 16 0 2.313706 -0.099606 -0.908072 13 8 0 3.162969 -1.011042 -0.252233 14 6 0 -0.505949 1.882815 1.279202 15 1 0 -0.783727 2.922430 1.181830 16 1 0 0.411495 1.745661 1.833635 17 6 0 0.231554 -0.944822 1.624809 18 1 0 0.849254 -0.270321 2.199692 19 1 0 0.535469 -1.976241 1.728629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438904 2.875438 2.468960 1.346788 7 H 1.089014 2.133888 3.470273 3.960547 3.392533 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 H 3.441482 3.922683 3.497885 2.187169 1.090437 10 H 2.184027 3.393910 3.962294 3.470288 2.134010 11 O 5.400307 4.758435 3.834538 3.678707 4.589535 12 S 5.167516 4.328278 3.632972 4.020665 5.004417 13 O 5.895050 4.834535 4.162549 4.873340 6.019279 14 C 4.214785 3.777809 2.485426 1.343453 2.441203 15 H 4.874616 4.661430 3.486441 2.137661 2.702276 16 H 4.916850 4.218682 2.772678 2.142674 3.452877 17 C 3.674389 2.442282 1.343640 2.485833 3.778905 18 H 4.600119 3.453274 2.142426 2.773096 4.219088 19 H 4.047346 2.706331 2.139174 3.487496 4.664190 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442340 2.493460 0.000000 9 H 2.130391 4.305353 5.012489 0.000000 10 H 1.088499 2.457675 4.305695 2.494345 0.000000 11 O 5.332529 6.279972 5.235785 4.967559 6.189958 12 S 5.480600 5.932575 4.524969 5.630344 6.396741 13 O 6.438472 6.603835 4.750889 6.736479 7.416383 14 C 3.673686 5.301102 4.655026 2.637407 4.572050 15 H 4.043137 5.932829 5.610562 2.438327 4.764367 16 H 4.600473 5.999887 4.921994 3.718084 5.560465 17 C 4.217561 4.572957 2.639163 4.655553 5.303294 18 H 4.918565 5.560414 3.719414 4.921528 6.000936 19 H 4.880049 4.768948 2.443654 5.612628 5.937892 11 12 13 14 15 11 O 0.000000 12 S 1.407252 0.000000 13 O 2.619598 1.407866 0.000000 14 C 3.399925 4.082231 4.917383 0.000000 15 H 3.870324 4.805671 5.753707 1.080482 0.000000 16 H 3.199174 3.813184 4.418242 1.080699 1.799497 17 C 3.811995 3.386035 3.481504 2.942598 4.022768 18 H 3.646643 3.439761 3.451649 2.705526 3.727778 19 H 4.438706 3.692706 3.429166 4.022293 5.102572 16 17 18 19 16 H 0.000000 17 C 2.704567 0.000000 18 H 2.095188 1.080275 0.000000 19 H 3.725446 1.080263 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630045 0.5557895 0.5090375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5098496614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034870505E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017303 -0.000030324 -0.000011757 2 6 -0.000008056 -0.000002387 0.000032882 3 6 -0.000061313 -0.000005797 0.000095348 4 6 -0.000080735 -0.000003072 0.000044900 5 6 -0.000074238 -0.000033755 0.000017242 6 6 -0.000022344 -0.000039453 -0.000006975 7 1 0.000008455 0.000000236 -0.000001725 8 1 0.000001829 0.000002147 0.000002905 9 1 -0.000008372 -0.000004903 0.000001934 10 1 -0.000000091 -0.000005156 -0.000001657 11 8 0.000360008 0.000043578 -0.000002633 12 16 0.000371411 0.000092531 -0.000227154 13 8 -0.000213612 -0.000067204 -0.000161361 14 6 -0.000091257 0.000015632 0.000025794 15 1 -0.000008011 0.000000163 0.000000039 16 1 -0.000008833 0.000003015 0.000002898 17 6 -0.000148950 0.000030757 0.000157749 18 1 -0.000020698 0.000000391 0.000014961 19 1 -0.000012494 0.000003602 0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371411 RMS 0.000093426 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041197906 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57782 # 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 -2.720678 -1.205454 -0.547182 2 6 0 -1.625162 -1.546916 0.158053 3 6 0 -0.821247 -0.550517 0.887264 4 6 0 -1.223731 0.874619 0.751680 5 6 0 -2.451684 1.156848 -0.011643 6 6 0 -3.153900 0.184720 -0.624584 7 1 0 -3.318766 -1.944980 -1.077564 8 1 0 -1.293286 -2.582655 0.229537 9 1 0 -2.761183 2.201270 -0.060744 10 1 0 -4.058580 0.395922 -1.191843 11 8 0 2.080093 1.289610 -0.868556 12 16 0 2.321961 -0.095810 -0.915774 13 8 0 3.155519 -1.020072 -0.257934 14 6 0 -0.512496 1.884023 1.280890 15 1 0 -0.790683 2.923327 1.181588 16 1 0 0.404640 1.748237 1.836153 17 6 0 0.221919 -0.943233 1.637496 18 1 0 0.836084 -0.267766 2.215023 19 1 0 0.526266 -1.974324 1.743333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 1.088997 2.133893 3.470256 3.960485 3.392544 8 H 2.130123 1.089958 2.187467 3.497172 3.922236 9 H 3.441516 3.922666 3.497771 2.187189 1.090421 10 H 2.184027 3.393871 3.962166 3.470274 2.134009 11 O 5.419966 4.777941 3.858335 3.703058 4.613994 12 S 5.176425 4.340345 3.652048 4.036591 5.017399 13 O 5.886231 4.827579 4.164928 4.877192 6.019997 14 C 4.214592 3.777583 2.485408 1.343434 2.441286 15 H 4.874460 4.661229 3.486424 2.137652 2.702439 16 H 4.916522 4.218311 2.772627 2.142635 3.452923 17 C 3.674297 2.442313 1.343603 2.485791 3.778644 18 H 4.599956 3.453271 2.142344 2.772951 4.218647 19 H 4.047254 2.706369 2.139129 3.487455 4.663943 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 O 5.354903 6.297138 5.251660 4.992158 6.211804 12 S 5.490768 5.938300 4.534991 5.643226 6.405413 13 O 6.433873 6.591177 4.740375 6.739680 7.410833 14 C 3.673619 5.300823 4.654695 2.637655 4.572042 15 H 4.043145 5.932570 5.610245 2.438776 4.764463 16 H 4.600328 5.999446 4.921463 3.718318 5.560382 17 C 4.217278 4.572909 2.639299 4.655192 5.302939 18 H 4.918138 5.560302 3.719554 4.920933 6.000413 19 H 4.879767 4.768920 2.443852 5.612272 5.937519 11 12 13 14 15 11 O 0.000000 12 S 1.407167 0.000000 13 O 2.619930 1.407776 0.000000 14 C 3.419790 4.096244 4.925046 0.000000 15 H 3.887606 4.816915 5.761521 1.080464 0.000000 16 H 3.214488 3.827497 4.429004 1.080691 1.799468 17 C 3.836495 3.412842 3.493503 2.942772 4.022872 18 H 3.671708 3.469768 3.472932 2.705821 3.727926 19 H 4.459777 3.718089 3.439278 4.022403 5.102636 16 17 18 19 16 H 0.000000 17 C 2.704970 0.000000 18 H 2.096177 1.080274 0.000000 19 H 3.725705 1.080268 1.797448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557219 0.5534490 0.5072861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2564316409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458063892E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015969 -0.000029935 -0.000008686 2 6 -0.000007474 -0.000003127 0.000032146 3 6 -0.000055536 -0.000006143 0.000089287 4 6 -0.000073713 -0.000003301 0.000039571 5 6 -0.000068776 -0.000032686 0.000014808 6 6 -0.000021184 -0.000038670 -0.000005687 7 1 0.000007865 0.000000099 -0.000001240 8 1 0.000001694 0.000002001 0.000002909 9 1 -0.000007732 -0.000004724 0.000001623 10 1 -0.000000128 -0.000005034 -0.000001390 11 8 0.000347893 0.000033617 0.000005344 12 16 0.000343202 0.000092194 -0.000198877 13 8 -0.000213262 -0.000054782 -0.000163831 14 6 -0.000082396 0.000014303 0.000018196 15 1 -0.000007163 -0.000000038 -0.000000580 16 1 -0.000007978 0.000002842 0.000002106 17 6 -0.000139853 0.000029522 0.000145337 18 1 -0.000019583 0.000000282 0.000013522 19 1 -0.000011846 0.000003580 0.000015443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347893 RMS 0.000088052 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044755990 at pt 286 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.84707 # 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 -2.719781 -1.207868 -0.547999 2 6 0 -1.625807 -1.547640 0.160429 3 6 0 -0.826576 -0.550194 0.893362 4 6 0 -1.229414 0.874538 0.754613 5 6 0 -2.456841 1.154677 -0.010359 6 6 0 -3.155851 0.181448 -0.625208 7 1 0 -3.314531 -1.948121 -1.081081 8 1 0 -1.291834 -2.582708 0.231968 9 1 0 -2.768529 2.198444 -0.059191 10 1 0 -4.060007 0.391067 -1.193893 11 8 0 2.099723 1.295166 -0.868205 12 16 0 2.329921 -0.091881 -0.923169 13 8 0 3.147638 -1.029170 -0.264060 14 6 0 -0.518777 1.885230 1.282118 15 1 0 -0.797333 2.924222 1.180785 16 1 0 0.398116 1.750848 1.838107 17 6 0 0.212423 -0.941613 1.649965 18 1 0 0.823064 -0.265152 2.230055 19 1 0 0.517170 -1.972377 1.757893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 1.088980 2.133898 3.470237 3.960415 3.392556 8 H 2.130157 1.089965 2.187470 3.497085 3.922246 9 H 3.441551 3.922651 3.497649 2.187208 1.090405 10 H 2.184028 3.393833 3.962030 3.470256 2.134009 11 O 5.440159 4.797834 3.882228 3.727415 4.638741 12 S 5.185140 4.352150 3.670600 4.051886 5.029932 13 O 5.877003 4.820247 4.166943 4.880613 6.020277 14 C 4.214380 3.777340 2.485390 1.343416 2.441371 15 H 4.874286 4.661013 3.486407 2.137644 2.702606 16 H 4.916176 4.217925 2.772582 2.142599 3.452973 17 C 3.674202 2.442351 1.343568 2.485750 3.778370 18 H 4.599788 3.453273 2.142267 2.772812 4.218192 19 H 4.047155 2.706408 2.139082 3.487413 4.663682 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377776 6.314933 5.267917 5.017001 6.234239 12 S 5.500653 5.943938 4.544851 5.655638 6.413868 13 O 6.428841 6.578117 4.729528 6.742440 7.404850 14 C 3.673544 5.300522 4.654343 2.637915 4.572031 15 H 4.043146 5.932288 5.609908 2.439243 4.764558 16 H 4.600176 5.998981 4.920907 3.718565 5.560296 17 C 4.216983 4.572863 2.639451 4.654809 5.302568 18 H 4.917697 5.560189 3.719706 4.920315 5.999869 19 H 4.879469 4.768888 2.444064 5.611895 5.937126 11 12 13 14 15 11 O 0.000000 12 S 1.407093 0.000000 13 O 2.620239 1.407692 0.000000 14 C 3.439275 4.109421 4.932240 0.000000 15 H 3.904500 4.827340 5.768854 1.080446 0.000000 16 H 3.229124 3.840855 4.439311 1.080683 1.799437 17 C 3.860863 3.439020 3.505231 2.942959 4.022986 18 H 3.696439 3.499066 3.493991 2.706154 3.728104 19 H 4.480815 3.743050 3.449245 4.022522 5.102710 16 17 18 19 16 H 0.000000 17 C 2.705407 0.000000 18 H 2.097251 1.080271 0.000000 19 H 3.725992 1.080275 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487096 0.5511870 0.5055588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0099769045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855748796E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014641 -0.000029523 -0.000005763 2 6 -0.000006659 -0.000003712 0.000031184 3 6 -0.000049900 -0.000006018 0.000082858 4 6 -0.000067121 -0.000003230 0.000034488 5 6 -0.000063752 -0.000031595 0.000012564 6 6 -0.000020233 -0.000037989 -0.000004352 7 1 0.000007267 -0.000000060 -0.000000785 8 1 0.000001593 0.000001889 0.000002881 9 1 -0.000007147 -0.000004563 0.000001340 10 1 -0.000000185 -0.000004935 -0.000001117 11 8 0.000336224 0.000022083 0.000013065 12 16 0.000315245 0.000092016 -0.000170967 13 8 -0.000212406 -0.000042661 -0.000166062 14 6 -0.000074529 0.000013256 0.000011392 15 1 -0.000006439 -0.000000216 -0.000001101 16 1 -0.000007226 0.000002704 0.000001389 17 6 -0.000129931 0.000028707 0.000132681 18 1 -0.000018355 0.000000247 0.000012085 19 1 -0.000011086 0.000003601 0.000014222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336224 RMS 0.000082918 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048825051 at pt 381 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11631 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -2.766558 -1.137280 -0.432179 2 6 0 -1.612156 -1.553251 0.144160 3 6 0 -0.632327 -0.603998 0.661539 4 6 0 -0.931668 0.813426 0.528716 5 6 0 -2.175168 1.198051 -0.124525 6 6 0 -3.057713 0.272137 -0.573723 7 1 0 -3.505104 -1.847644 -0.804338 8 1 0 -1.384229 -2.612418 0.255936 9 1 0 -2.372731 2.265501 -0.228815 10 1 0 -3.994788 0.555327 -1.047607 11 8 0 1.399382 1.190563 -0.523186 12 16 0 1.930257 -0.169355 -0.579521 13 8 0 3.206339 -0.647394 -0.148243 14 6 0 0.011667 1.761342 0.853734 15 1 0 -0.093605 2.799067 0.557736 16 1 0 0.818464 1.591806 1.558761 17 6 0 0.594643 -1.039145 1.109761 18 1 0 1.197608 -0.470554 1.810965 19 1 0 0.849724 -2.091258 1.130192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355670 0.000000 3 C 2.456735 1.459050 0.000000 4 C 2.845240 2.492410 1.454764 0.000000 5 C 2.428614 2.821141 2.499127 1.456349 0.000000 6 C 1.446120 2.436603 2.859367 2.455287 1.355722 7 H 1.090216 2.137655 3.456631 3.934578 3.392217 8 H 2.135502 1.089164 2.182572 3.466356 3.910244 9 H 3.431526 3.911579 3.472140 2.181522 1.090576 10 H 2.179958 3.397550 3.946056 3.454579 2.139204 11 O 4.773069 4.128345 2.958355 2.585057 3.596720 12 S 4.797776 3.871379 2.880274 3.222524 4.351015 13 O 5.999675 4.911616 3.923390 4.440199 5.689187 14 C 4.215935 3.758567 2.458963 1.376249 2.461002 15 H 4.859983 4.628144 3.447006 2.155449 2.713233 16 H 4.925864 4.219052 2.780533 2.174818 3.456925 17 C 3.699308 2.463058 1.376849 2.469667 3.768337 18 H 4.603349 3.441692 2.165098 2.797603 4.231546 19 H 4.053217 2.706024 2.151291 3.460104 4.641534 6 7 8 9 10 6 C 0.000000 7 H 2.178719 0.000000 8 H 3.436501 2.491420 0.000000 9 H 2.135805 4.304818 5.000621 0.000000 10 H 1.087599 2.464394 4.306837 2.495233 0.000000 11 O 4.551017 5.776135 4.776838 3.933316 5.456704 12 S 5.007474 5.693009 4.201471 4.956533 5.987523 13 O 6.345465 6.849419 5.009790 6.294241 7.356061 14 C 3.698170 5.304872 4.629866 2.666728 4.595786 15 H 4.056046 5.923301 5.571441 2.469366 4.778151 16 H 4.616684 6.008935 4.921861 3.719277 5.570893 17 C 4.230046 4.596235 2.668359 4.638726 5.315962 18 H 4.934175 5.554430 3.697510 4.939030 6.015383 19 H 4.874118 4.771403 2.454889 5.586811 5.934350 11 12 13 14 15 11 O 0.000000 12 S 1.460952 0.000000 13 O 2.604566 1.429303 0.000000 14 C 2.036529 3.076166 4.124548 0.000000 15 H 2.446361 3.768408 4.823498 1.084237 0.000000 16 H 2.198400 2.984966 3.691859 1.084771 1.814222 17 C 2.878492 2.322514 2.925235 2.871957 3.938310 18 H 2.871982 2.518316 2.811542 2.702611 3.732055 19 H 3.715660 2.790050 3.045122 3.952378 5.013267 16 17 18 19 16 H 0.000000 17 C 2.678358 0.000000 18 H 2.112034 1.085610 0.000000 19 H 3.708046 1.082786 1.791970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252729 0.6935044 0.5933590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6690095557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.021079 -0.003764 -0.017993 Rot= 0.999996 -0.000244 -0.001393 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392394989410E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161688 0.000282066 0.000022033 2 6 0.000267933 0.000150707 0.000262108 3 6 -0.000447378 0.000341397 -0.000527213 4 6 -0.000239414 -0.000752858 -0.000501027 5 6 0.000482798 -0.000001248 0.000212043 6 6 -0.000015907 -0.000254325 0.000087106 7 1 0.000005393 0.000003221 0.000008079 8 1 0.000004154 0.000008801 0.000009711 9 1 0.000025829 -0.000005780 0.000006105 10 1 0.000005654 0.000011750 0.000019064 11 8 -0.002289509 0.001041684 0.002074450 12 16 -0.001714191 -0.001073734 0.001861474 13 8 -0.000127574 0.000377970 0.000181511 14 6 0.002608222 -0.000545251 -0.001914342 15 1 0.000153687 -0.000075125 -0.000174490 16 1 -0.000187543 0.000057314 0.000054206 17 6 0.001700659 0.000530708 -0.001637593 18 1 -0.000116965 -0.000116781 0.000042755 19 1 0.000045841 0.000019485 -0.000085980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608222 RMS 0.000808190 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 = 0.000003749 at pt 42 Maximum DWI gradient std dev = 0.071913481 at pt 41 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767143 -1.135856 -0.431781 2 6 0 -1.611101 -1.552123 0.145614 3 6 0 -0.633459 -0.602292 0.658379 4 6 0 -0.931344 0.809658 0.525510 5 6 0 -2.172500 1.197568 -0.123359 6 6 0 -3.057579 0.271148 -0.572918 7 1 0 -3.504608 -1.847601 -0.803615 8 1 0 -1.383774 -2.611335 0.257103 9 1 0 -2.370402 2.264863 -0.227723 10 1 0 -3.994378 0.556553 -1.045854 11 8 0 1.386488 1.195078 -0.510766 12 16 0 1.924829 -0.171648 -0.573996 13 8 0 3.205756 -0.645329 -0.147172 14 6 0 0.029091 1.755691 0.838069 15 1 0 -0.075634 2.792229 0.535929 16 1 0 0.814843 1.591160 1.568589 17 6 0 0.605544 -1.034616 1.096234 18 1 0 1.193238 -0.474546 1.817442 19 1 0 0.855526 -2.088127 1.119440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357608 0.000000 3 C 2.454740 1.456327 0.000000 4 C 2.841054 2.486845 1.449136 0.000000 5 C 2.427672 2.819276 2.493844 1.453263 0.000000 6 C 1.443583 2.435756 2.855757 2.453041 1.357837 7 H 1.090273 2.138624 3.454232 3.930558 3.392686 8 H 2.136659 1.089053 2.181799 3.461203 3.908271 9 H 3.429859 3.909642 3.467381 2.180796 1.090493 10 H 2.178861 3.397958 3.942475 3.451872 2.140359 11 O 4.763627 4.118675 2.945781 2.568027 3.580012 12 S 4.792132 3.863464 2.872115 3.213970 4.343493 13 O 5.999762 4.910204 3.923052 4.436787 5.685285 14 C 4.218114 3.756509 2.455880 1.383874 2.466343 15 H 4.859067 4.624219 3.442229 2.159384 2.715594 16 H 4.926329 4.217853 2.781599 2.178974 3.455694 17 C 3.704065 2.466780 1.383383 2.467610 3.766641 18 H 4.602277 3.438095 2.167157 2.798592 4.229760 19 H 4.054237 2.705528 2.153452 3.455837 4.637810 6 7 8 9 10 6 C 0.000000 7 H 2.177649 0.000000 8 H 3.435006 2.491254 0.000000 9 H 2.136883 4.304700 4.998579 0.000000 10 H 1.087528 2.465464 4.306793 2.494987 0.000000 11 O 4.539520 5.767710 4.769984 3.916475 5.444975 12 S 5.002046 5.686856 4.194002 4.950304 5.982470 13 O 6.344332 6.848748 5.009232 6.290408 7.354867 14 C 3.704360 5.307153 4.626513 2.674460 4.601674 15 H 4.059235 5.922860 5.566640 2.475326 4.780883 16 H 4.617806 6.009166 4.920861 3.718386 5.570846 17 C 4.231968 4.600404 2.673493 4.636343 5.317861 18 H 4.933490 5.552024 3.693442 4.938278 6.014399 19 H 4.872642 4.771452 2.455980 5.583008 5.933329 11 12 13 14 15 11 O 0.000000 12 S 1.470289 0.000000 13 O 2.613241 1.430847 0.000000 14 C 1.994033 3.049982 4.102047 0.000000 15 H 2.405050 3.744110 4.801141 1.084743 0.000000 16 H 2.192573 2.988349 3.696239 1.085420 1.817114 17 C 2.857247 2.296715 2.908386 2.860902 3.927174 18 H 2.871505 2.519116 2.817641 2.699698 3.731506 19 H 3.703907 2.772007 3.034725 3.941712 5.002541 16 17 18 19 16 H 0.000000 17 C 2.676121 0.000000 18 H 2.114770 1.085912 0.000000 19 H 3.706823 1.083011 1.790223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384339 0.6958933 0.5946124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9858233387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464409646713E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318531 0.000586311 0.000061024 2 6 0.000513284 0.000378107 0.000574906 3 6 -0.000803445 0.000662277 -0.001171955 4 6 -0.000319100 -0.001528695 -0.001144614 5 6 0.001004709 -0.000076878 0.000499174 6 6 -0.000019670 -0.000514044 0.000223042 7 1 0.000016128 0.000003587 0.000015898 8 1 0.000011831 0.000025529 0.000026079 9 1 0.000060120 -0.000016160 0.000024256 10 1 0.000012135 0.000030965 0.000040221 11 8 -0.005690708 0.002446837 0.005284247 12 16 -0.004315675 -0.002402614 0.004563590 13 8 -0.000240506 0.000822271 0.000457863 14 6 0.006156151 -0.001624311 -0.004912293 15 1 0.000425746 -0.000160623 -0.000502751 16 1 -0.000297311 0.000064510 0.000184012 17 6 0.003889485 0.001430187 -0.004114849 18 1 -0.000218996 -0.000199701 0.000138053 19 1 0.000134352 0.000072444 -0.000245905 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156151 RMS 0.001969024 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 = 0.000005266 at pt 68 Maximum DWI gradient std dev = 0.038565572 at pt 20 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53833 # 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 -2.767918 -1.134275 -0.431537 2 6 0 -1.609915 -1.550951 0.147199 3 6 0 -0.635240 -0.600468 0.655090 4 6 0 -0.931674 0.805549 0.522266 5 6 0 -2.169846 1.197132 -0.121925 6 6 0 -3.057572 0.269835 -0.572213 7 1 0 -3.503984 -1.847646 -0.803180 8 1 0 -1.383266 -2.610255 0.258028 9 1 0 -2.368263 2.264189 -0.226737 10 1 0 -3.993870 0.557720 -1.044512 11 8 0 1.373375 1.200675 -0.498516 12 16 0 1.919830 -0.174288 -0.568829 13 8 0 3.205423 -0.643635 -0.146080 14 6 0 0.047104 1.750203 0.822490 15 1 0 -0.059671 2.786088 0.516609 16 1 0 0.809609 1.591665 1.579481 17 6 0 0.616670 -1.030029 1.083321 18 1 0 1.187473 -0.479337 1.825397 19 1 0 0.860365 -2.085186 1.110345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359972 0.000000 3 C 2.452350 1.453052 0.000000 4 C 2.836274 2.480681 1.443052 0.000000 5 C 2.426728 2.817429 2.487998 1.449617 0.000000 6 C 1.440561 2.434856 2.851559 2.450371 1.360403 7 H 1.090325 2.139801 3.451332 3.925943 3.393332 8 H 2.138054 1.088935 2.180928 3.455644 3.906311 9 H 3.428006 3.907712 3.462261 2.180006 1.090397 10 H 2.177509 3.398516 3.938330 3.448661 2.141747 11 O 4.754659 4.109551 2.934188 2.551738 3.563179 12 S 4.787004 3.855774 2.864960 3.206500 4.336585 13 O 6.000251 4.908840 3.923574 4.434229 5.681770 14 C 4.221036 3.754909 2.453420 1.393022 2.472382 15 H 4.858274 4.620565 3.437909 2.164014 2.717599 16 H 4.926829 4.216819 2.783440 2.183517 3.453634 17 C 3.709596 2.470904 1.391109 2.466070 3.765307 18 H 4.600849 3.433669 2.169464 2.799976 4.227789 19 H 4.055375 2.704688 2.156033 3.451606 4.634034 6 7 8 9 10 6 C 0.000000 7 H 2.176317 0.000000 8 H 3.433295 2.491019 0.000000 9 H 2.138211 4.304571 4.996541 0.000000 10 H 1.087474 2.466579 4.306730 2.494673 0.000000 11 O 4.528264 5.759662 4.763887 3.899330 5.433122 12 S 4.997178 5.680916 4.186654 4.944789 5.977789 13 O 6.343588 6.848179 5.008689 6.287123 7.353928 14 C 3.711562 5.310136 4.623653 2.683106 4.608382 15 H 4.062569 5.922552 5.562310 2.480834 4.783372 16 H 4.618669 6.009410 4.920475 3.716663 5.570260 17 C 4.234441 4.605125 2.679174 4.634431 5.320311 18 H 4.932565 5.549005 3.688653 4.937757 6.013167 19 H 4.871073 4.771325 2.456832 5.579327 5.932281 11 12 13 14 15 11 O 0.000000 12 S 1.481243 0.000000 13 O 2.623374 1.432393 0.000000 14 C 1.950906 3.024325 4.079653 0.000000 15 H 2.365932 3.722959 4.781526 1.085367 0.000000 16 H 2.188328 2.994398 3.703249 1.086086 1.819888 17 C 2.837402 2.271589 2.891776 2.849935 3.916804 18 H 2.873599 2.522245 2.825922 2.697612 3.732465 19 H 3.694387 2.755653 3.025883 3.931216 4.992825 16 17 18 19 16 H 0.000000 17 C 2.675197 0.000000 18 H 2.119506 1.086165 0.000000 19 H 3.707007 1.083269 1.788030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507687 0.6981117 0.5957409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2740970374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610557284290E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-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 -0.000591726 0.001038599 0.000069214 2 6 0.000863323 0.000709085 0.001040657 3 6 -0.001425458 0.001083499 -0.002070185 4 6 -0.000579772 -0.002605328 -0.002014829 5 6 0.001679811 -0.000181768 0.000981368 6 6 -0.000063085 -0.000962941 0.000377039 7 1 0.000035692 0.000000446 0.000016062 8 1 0.000025094 0.000049254 0.000039390 9 1 0.000103011 -0.000032933 0.000044930 10 1 0.000024799 0.000056059 0.000055770 11 8 -0.010450120 0.004920691 0.009597322 12 16 -0.007484685 -0.004552539 0.007891077 13 8 -0.000232826 0.001238904 0.000859447 14 6 0.011136048 -0.003102031 -0.009039400 15 1 0.000732831 -0.000277730 -0.000868665 16 1 -0.000465822 0.000104623 0.000414033 17 6 0.006856392 0.002701625 -0.007312519 18 1 -0.000385075 -0.000323818 0.000333184 19 1 0.000221567 0.000136303 -0.000413895 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136048 RMS 0.003553415 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 = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016223226 at pt 11 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80752 # 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 -2.768868 -1.132571 -0.431420 2 6 0 -1.608607 -1.549759 0.148902 3 6 0 -0.637524 -0.598683 0.651685 4 6 0 -0.932535 0.801285 0.518957 5 6 0 -2.167203 1.196764 -0.120259 6 6 0 -3.057673 0.268244 -0.571585 7 1 0 -3.503252 -1.847764 -0.802989 8 1 0 -1.382745 -2.609218 0.258732 9 1 0 -2.366289 2.263509 -0.225858 10 1 0 -3.993285 0.558845 -1.043519 11 8 0 1.360119 1.207187 -0.486411 12 16 0 1.915191 -0.177221 -0.563969 13 8 0 3.205286 -0.642226 -0.144970 14 6 0 0.065571 1.744865 0.807013 15 1 0 -0.045407 2.780585 0.499481 16 1 0 0.803058 1.593173 1.590774 17 6 0 0.627913 -1.025453 1.071016 18 1 0 1.180673 -0.484730 1.834203 19 1 0 0.864525 -2.082433 1.102443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362727 0.000000 3 C 2.449649 1.449255 0.000000 4 C 2.831101 2.474151 1.436858 0.000000 5 C 2.425824 2.815647 2.481823 1.445477 0.000000 6 C 1.437128 2.433933 2.846941 2.447371 1.363371 7 H 1.090360 2.141164 3.447996 3.920917 3.394156 8 H 2.139657 1.088820 2.179912 3.449919 3.904421 9 H 3.426030 3.905834 3.457000 2.179104 1.090290 10 H 2.175948 3.399231 3.933792 3.445039 2.143344 11 O 4.746159 4.100940 2.923526 2.536096 3.546291 12 S 4.782330 3.848273 2.858637 3.199961 4.330203 13 O 6.001084 4.907499 3.924761 4.432391 5.678568 14 C 4.224618 3.753736 2.451670 1.403401 2.479018 15 H 4.857634 4.617183 3.434126 2.169102 2.719299 16 H 4.927231 4.215821 2.785928 2.188187 3.450685 17 C 3.715765 2.475321 1.399751 2.465105 3.764314 18 H 4.599089 3.428499 2.171905 2.801670 4.225590 19 H 4.056663 2.703583 2.158899 3.447566 4.630281 6 7 8 9 10 6 C 0.000000 7 H 2.174759 0.000000 8 H 3.431413 2.490705 0.000000 9 H 2.139771 4.304454 4.994562 0.000000 10 H 1.087447 2.467742 4.306669 2.494306 0.000000 11 O 4.517273 5.751985 4.758517 3.881986 5.421222 12 S 4.992782 5.675154 4.179454 4.939894 5.973429 13 O 6.343155 6.847685 5.008200 6.284289 7.353189 14 C 3.719623 5.313717 4.621285 2.692537 4.615780 15 H 4.066053 5.922393 5.558454 2.485956 4.785679 16 H 4.619142 6.009530 4.920585 3.714063 5.569043 17 C 4.237373 4.610273 2.685305 4.632968 5.323226 18 H 4.931364 5.545430 3.683296 4.937368 6.011669 19 H 4.869464 4.771081 2.457554 5.575818 5.931257 11 12 13 14 15 11 O 0.000000 12 S 1.493554 0.000000 13 O 2.634683 1.433923 0.000000 14 C 1.907328 2.999184 4.057375 0.000000 15 H 2.328748 3.704522 4.764238 1.086098 0.000000 16 H 2.184948 3.002341 3.712212 1.086820 1.822296 17 C 2.818933 2.247167 2.875472 2.839118 3.907165 18 H 2.877504 2.526917 2.835664 2.696232 3.734573 19 H 3.686688 2.740559 3.018178 3.920946 4.984022 16 17 18 19 16 H 0.000000 17 C 2.675449 0.000000 18 H 2.125918 1.086453 0.000000 19 H 3.708412 1.083595 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623163 0.7001817 0.5967543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5385346836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852152695353E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000996448 0.001633014 0.000042942 2 6 0.001323212 0.001102446 0.001653161 3 6 -0.002308675 0.001480672 -0.003214799 4 6 -0.001053549 -0.003864030 -0.003120429 5 6 0.002479527 -0.000269656 0.001655839 6 6 -0.000151944 -0.001613622 0.000547251 7 1 0.000063314 -0.000006428 0.000008724 8 1 0.000040282 0.000075476 0.000046760 9 1 0.000150407 -0.000053010 0.000063812 10 1 0.000044231 0.000086284 0.000062565 11 8 -0.016341100 0.008542588 0.014791972 12 16 -0.010984044 -0.007589889 0.011620536 13 8 -0.000103486 0.001618014 0.001369506 14 6 0.017357797 -0.004866391 -0.014071099 15 1 0.001037899 -0.000401175 -0.001223833 16 1 -0.000708392 0.000194594 0.000707436 17 6 0.010459287 0.004221054 -0.010958924 18 1 -0.000615196 -0.000493576 0.000601551 19 1 0.000306879 0.000203635 -0.000582971 ------------------------------------------------------------------- Cartesian Forces: Max 0.017357797 RMS 0.005488530 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 = 0.000003984 at pt 69 Maximum DWI gradient std dev = 0.008376806 at pt 15 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07673 # 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 -2.769963 -1.130789 -0.431385 2 6 0 -1.607210 -1.548577 0.150697 3 6 0 -0.640076 -0.597106 0.648184 4 6 0 -0.933728 0.797102 0.515561 5 6 0 -2.164588 1.196473 -0.118413 6 6 0 -3.057854 0.266451 -0.570999 7 1 0 -3.502436 -1.847941 -0.802976 8 1 0 -1.382249 -2.608254 0.259251 9 1 0 -2.364442 2.262847 -0.225084 10 1 0 -3.992634 0.559953 -1.042808 11 8 0 1.346769 1.214467 -0.474390 12 16 0 1.910810 -0.180404 -0.559339 13 8 0 3.205299 -0.641007 -0.143838 14 6 0 0.084345 1.739598 0.791589 15 1 0 -0.032532 2.775601 0.484217 16 1 0 0.795470 1.595540 1.601867 17 6 0 0.639145 -1.020921 1.059233 18 1 0 1.173190 -0.490544 1.843292 19 1 0 0.868298 -2.079841 1.095237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365783 0.000000 3 C 2.446774 1.445039 0.000000 4 C 2.825816 2.467573 1.430957 0.000000 5 C 2.424990 2.813964 2.475627 1.440985 0.000000 6 C 1.433406 2.433010 2.842144 2.444200 1.366638 7 H 1.090368 2.142660 3.444351 3.915745 3.395132 8 H 2.141409 1.088718 2.178716 3.444317 3.902644 9 H 3.423999 3.904045 3.451864 2.178051 1.090172 10 H 2.174251 3.400088 3.929107 3.441172 2.145091 11 O 4.738097 4.092816 2.913679 2.520885 3.529401 12 S 4.777996 3.840901 2.852854 3.194108 4.324243 13 O 6.002194 4.906188 3.926339 4.431084 5.675620 14 C 4.228695 3.752892 2.450620 1.414553 2.486119 15 H 4.857132 4.614039 3.430910 2.174302 2.720747 16 H 4.927403 4.214764 2.788907 2.192644 3.446819 17 C 3.722369 2.479913 1.408896 2.464694 3.763589 18 H 4.597013 3.422709 2.174298 2.803570 4.223159 19 H 4.058106 2.702321 2.161841 3.443854 4.626616 6 7 8 9 10 6 C 0.000000 7 H 2.173044 0.000000 8 H 3.429416 2.490301 0.000000 9 H 2.141512 4.304366 4.992686 0.000000 10 H 1.087457 2.468960 4.306623 2.493898 0.000000 11 O 4.506525 5.744658 4.753837 3.864498 5.409317 12 S 4.988731 5.669504 4.172384 4.935482 5.969298 13 O 6.342951 6.847252 5.007808 6.281798 7.352598 14 C 3.728300 5.317713 4.619318 2.702586 4.623671 15 H 4.069629 5.922350 5.555019 2.490749 4.787829 16 H 4.619082 6.009395 4.921073 3.710538 5.567107 17 C 4.240611 4.615677 2.691770 4.631862 5.326454 18 H 4.929865 5.541366 3.677519 4.937022 6.009896 19 H 4.867864 4.770777 2.458263 5.572504 5.930296 11 12 13 14 15 11 O 0.000000 12 S 1.506992 0.000000 13 O 2.646919 1.435443 0.000000 14 C 1.863378 2.974456 4.035177 0.000000 15 H 2.293150 3.688299 4.748812 1.086940 0.000000 16 H 2.181740 3.011440 3.722486 1.087659 1.824081 17 C 2.801730 2.223371 2.859521 2.828410 3.898124 18 H 2.882506 2.532372 2.846189 2.695403 3.737452 19 H 3.680371 2.726227 3.011167 3.910870 4.975958 16 17 18 19 16 H 0.000000 17 C 2.676707 0.000000 18 H 2.133707 1.086855 0.000000 19 H 3.710850 1.084029 1.782810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731764 0.7021395 0.5976703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7856219285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120243812987E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483645 0.002271229 0.000005529 2 6 0.001828686 0.001482361 0.002335332 3 6 -0.003212294 0.001655132 -0.004485591 4 6 -0.001580566 -0.004978538 -0.004377747 5 6 0.003293169 -0.000305894 0.002437177 6 6 -0.000269510 -0.002359916 0.000735447 7 1 0.000094811 -0.000016716 -0.000003484 8 1 0.000051778 0.000097596 0.000047914 9 1 0.000196148 -0.000071552 0.000079041 10 1 0.000068826 0.000119297 0.000061291 11 8 -0.022637501 0.012882733 0.020323205 12 16 -0.014530009 -0.011171844 0.015417244 13 8 0.000090534 0.001984489 0.001932065 14 6 0.024047087 -0.006767432 -0.019457142 15 1 0.001309249 -0.000513042 -0.001525573 16 1 -0.000991358 0.000325169 0.000980469 17 6 0.014193551 0.005780772 -0.014613863 18 1 -0.000867457 -0.000682553 0.000868178 19 1 0.000398501 0.000268710 -0.000759493 ------------------------------------------------------------------- Cartesian Forces: Max 0.024047087 RMS 0.007555770 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 = 0.000001688 at pt 25 Maximum DWI gradient std dev = 0.005516256 at pt 12 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34597 # 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 -2.771160 -1.128988 -0.431386 2 6 0 -1.605775 -1.547435 0.152550 3 6 0 -0.642634 -0.595876 0.644605 4 6 0 -0.935011 0.793222 0.512061 5 6 0 -2.162028 1.196259 -0.116442 6 6 0 -3.058082 0.264549 -0.570416 7 1 0 -3.501559 -1.848166 -0.803075 8 1 0 -1.381814 -2.607385 0.259635 9 1 0 -2.362691 2.262223 -0.224388 10 1 0 -3.991927 0.561069 -1.042301 11 8 0 1.333363 1.222356 -0.462375 12 16 0 1.906566 -0.183795 -0.554840 13 8 0 3.205405 -0.639877 -0.142681 14 6 0 0.103282 1.734283 0.776131 15 1 0 -0.020708 2.770982 0.470435 16 1 0 0.787167 1.598591 1.612212 17 6 0 0.650246 -1.016436 1.047831 18 1 0 1.165394 -0.496585 1.852121 19 1 0 0.871986 -2.077358 1.088240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369015 0.000000 3 C 2.443888 1.440564 0.000000 4 C 2.820714 2.461270 1.425709 0.000000 5 C 2.424253 2.812407 2.469717 1.436324 0.000000 6 C 1.429545 2.432112 2.837429 2.441041 1.370069 7 H 1.090345 2.144215 3.440562 3.910714 3.396223 8 H 2.143234 1.088632 2.177329 3.439111 3.901010 9 H 3.421989 3.902371 3.447097 2.176830 1.090045 10 H 2.172506 3.401056 3.924530 3.437247 2.146907 11 O 4.730422 4.085145 2.904468 2.505834 3.512565 12 S 4.773862 3.833596 2.847262 3.188637 4.318588 13 O 6.003491 4.904923 3.927997 4.430069 5.672867 14 C 4.233064 3.752253 2.450169 1.425967 2.493550 15 H 4.856751 4.611096 3.428244 2.179269 2.722027 16 H 4.927238 4.213581 2.792182 2.196554 3.442074 17 C 3.729178 2.484576 1.418097 2.464742 3.763036 18 H 4.594648 3.416460 2.176445 2.805542 4.220510 19 H 4.059702 2.701042 2.164642 3.440560 4.623102 6 7 8 9 10 6 C 0.000000 7 H 2.171260 0.000000 8 H 3.427371 2.489796 0.000000 9 H 2.143363 4.304324 4.990941 0.000000 10 H 1.087503 2.470244 4.306603 2.493455 0.000000 11 O 4.495983 5.737653 4.749779 3.846918 5.397437 12 S 4.984876 5.663883 4.165406 4.931405 5.965288 13 O 6.342887 6.846856 5.007546 6.279534 7.352086 14 C 3.737316 5.321909 4.617614 2.713076 4.631831 15 H 4.073232 5.922388 5.551926 2.495295 4.789850 16 H 4.618385 6.008903 4.921807 3.706091 5.564407 17 C 4.243978 4.621159 2.698451 4.630976 5.329816 18 H 4.928059 5.536902 3.671478 4.936628 6.007850 19 H 4.866324 4.770482 2.459091 5.569389 5.929430 11 12 13 14 15 11 O 0.000000 12 S 1.521305 0.000000 13 O 2.659822 1.436965 0.000000 14 C 1.819084 2.949973 4.012981 0.000000 15 H 2.258736 3.673728 4.734731 1.087919 0.000000 16 H 2.178026 3.020939 3.733399 1.088642 1.825052 17 C 2.785599 2.200043 2.843932 2.817701 3.889485 18 H 2.887882 2.537841 2.856819 2.694922 3.740707 19 H 3.674967 2.712130 3.004390 3.900887 4.968398 16 17 18 19 16 H 0.000000 17 C 2.678739 0.000000 18 H 2.142517 1.087430 0.000000 19 H 3.714074 1.084600 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835126 0.7040293 0.5985132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0233030445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165997978144E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001954763 0.002807517 -0.000001549 2 6 0.002264849 0.001761496 0.002964376 3 6 -0.003787808 0.001472828 -0.005700288 4 6 -0.001885923 -0.005607097 -0.005634781 5 6 0.003968766 -0.000282008 0.003185956 6 6 -0.000382242 -0.003021555 0.000946157 7 1 0.000124037 -0.000029083 -0.000015857 8 1 0.000054227 0.000109954 0.000045468 9 1 0.000233753 -0.000083802 0.000091203 10 1 0.000095221 0.000151681 0.000055982 11 8 -0.028362478 0.017211181 0.025465886 12 16 -0.017855969 -0.014735257 0.018938237 13 8 0.000263689 0.002378774 0.002472625 14 6 0.030125275 -0.008640620 -0.024482912 15 1 0.001518788 -0.000601350 -0.001742366 16 1 -0.001256856 0.000468537 0.001144131 17 6 0.017417552 0.007163470 -0.017834522 18 1 -0.001083551 -0.000852473 0.001050336 19 1 0.000503436 0.000327809 -0.000948083 ------------------------------------------------------------------- Cartesian Forces: Max 0.030125275 RMS 0.009462611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004945 at pt 27 Maximum DWI gradient std dev = 0.004459929 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61521 # 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 -2.772414 -1.127224 -0.431378 2 6 0 -1.604352 -1.546361 0.154429 3 6 0 -0.644967 -0.595062 0.640957 4 6 0 -0.936165 0.789793 0.508437 5 6 0 -2.159554 1.196115 -0.114395 6 6 0 -3.058333 0.262629 -0.569802 7 1 0 -3.500646 -1.848434 -0.803228 8 1 0 -1.381473 -2.606626 0.259937 9 1 0 -2.361010 2.261651 -0.223729 10 1 0 -3.991169 0.562213 -1.041919 11 8 0 1.319951 1.230707 -0.450304 12 16 0 1.902343 -0.187357 -0.550371 13 8 0 3.205547 -0.638750 -0.141497 14 6 0 0.122250 1.728814 0.760567 15 1 0 -0.009667 2.766606 0.457805 16 1 0 0.778471 1.602142 1.621379 17 6 0 0.661137 -1.011982 1.036654 18 1 0 1.157603 -0.502692 1.860255 19 1 0 0.875841 -2.074918 1.081059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372302 0.000000 3 C 2.441133 1.436001 0.000000 4 C 2.816028 2.455486 1.421331 0.000000 5 C 2.423629 2.810994 2.464314 1.431676 0.000000 6 C 1.425693 2.431258 2.833003 2.438052 1.373534 7 H 1.090293 2.145760 3.436789 3.906055 3.397396 8 H 2.145056 1.088564 2.175778 3.434490 3.899535 9 H 3.420065 3.900832 3.442862 2.175457 1.089911 10 H 2.170788 3.402091 3.920258 3.433430 2.148708 11 O 4.723097 4.077911 2.895719 2.490713 3.495853 12 S 4.769786 3.826297 2.841527 3.183242 4.313128 13 O 6.004886 4.903719 3.929453 4.429100 5.670253 14 C 4.237543 3.751710 2.450169 1.437210 2.501191 15 H 4.856473 4.608334 3.426071 2.183747 2.723209 16 H 4.926666 4.212227 2.795551 2.199666 3.436534 17 C 3.735996 2.489241 1.426991 2.465113 3.762566 18 H 4.592020 3.409909 2.178182 2.807454 4.217667 19 H 4.061447 2.699884 2.167145 3.437707 4.619782 6 7 8 9 10 6 C 0.000000 7 H 2.169496 0.000000 8 H 3.425339 2.489190 0.000000 9 H 2.145255 4.304346 4.989344 0.000000 10 H 1.087579 2.471599 4.306609 2.492979 0.000000 11 O 4.485624 5.730953 4.746290 3.829316 5.385619 12 S 4.981081 5.658216 4.158475 4.927526 5.961288 13 O 6.342879 6.846477 5.007439 6.277391 7.351584 14 C 3.746424 5.326119 4.616044 2.723846 4.640057 15 H 4.076794 5.922477 5.549111 2.499657 4.791751 16 H 4.616995 6.007998 4.922664 3.700773 5.560942 17 C 4.247327 4.626581 2.705261 4.630185 5.333151 18 H 4.925952 5.532129 3.665306 4.936114 6.005538 19 H 4.864894 4.770269 2.460167 5.566463 5.928682 11 12 13 14 15 11 O 0.000000 12 S 1.536261 0.000000 13 O 2.673144 1.438497 0.000000 14 C 1.774488 2.925577 3.990714 0.000000 15 H 2.225204 3.660341 4.721568 1.089073 0.000000 16 H 2.173254 3.030164 3.744332 1.089803 1.825115 17 C 2.770331 2.176982 2.828669 2.806882 3.881078 18 H 2.893045 2.542675 2.866984 2.694604 3.744021 19 H 3.670076 2.697806 2.997458 3.890886 4.961141 16 17 18 19 16 H 0.000000 17 C 2.681289 0.000000 18 H 2.152005 1.088197 0.000000 19 H 3.717821 1.085312 1.777197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935022 0.7058924 0.5993070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2590501234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220812312622E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 -0.002318546 0.003132655 0.000056661 2 6 0.002537984 0.001881433 0.003435877 3 6 -0.003811985 0.000962079 -0.006719042 4 6 -0.001770246 -0.005620673 -0.006752085 5 6 0.004400225 -0.000210662 0.003780298 6 6 -0.000460165 -0.003449263 0.001181047 7 1 0.000145622 -0.000041430 -0.000023597 8 1 0.000045092 0.000109996 0.000043626 9 1 0.000258958 -0.000087474 0.000102715 10 1 0.000119478 0.000180182 0.000051912 11 8 -0.032673850 0.020840318 0.029568753 12 16 -0.020776879 -0.017785852 0.021949055 13 8 0.000336852 0.002834268 0.002929825 14 6 0.034682847 -0.010300020 -0.028515137 15 1 0.001646946 -0.000658803 -0.001859747 16 1 -0.001451409 0.000594002 0.001152484 17 6 0.019686223 0.008215400 -0.020340822 18 1 -0.001218500 -0.000973795 0.001101516 19 1 0.000621353 0.000377639 -0.001143337 ------------------------------------------------------------------- Cartesian Forces: Max 0.034682847 RMS 0.010966262 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 = 0.000006887 at pt 28 Maximum DWI gradient std dev = 0.003720373 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88446 # 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 -2.773690 -1.125538 -0.431321 2 6 0 -1.602981 -1.545379 0.156307 3 6 0 -0.646915 -0.594670 0.637222 4 6 0 -0.937019 0.786873 0.504660 5 6 0 -2.157180 1.196032 -0.112304 6 6 0 -3.058585 0.260759 -0.569124 7 1 0 -3.499723 -1.848738 -0.803389 8 1 0 -1.381258 -2.605988 0.260208 9 1 0 -2.359386 2.261141 -0.223062 10 1 0 -3.990363 0.563398 -1.041593 11 8 0 1.306605 1.239402 -0.438154 12 16 0 1.898036 -0.191073 -0.545837 13 8 0 3.205674 -0.637546 -0.140278 14 6 0 0.141123 1.723139 0.744869 15 1 0 0.000745 2.762411 0.446089 16 1 0 0.769665 1.606025 1.629086 17 6 0 0.671791 -1.007542 1.025546 18 1 0 1.150060 -0.508757 1.867394 19 1 0 0.880053 -2.072467 1.073413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375548 0.000000 3 C 2.438602 1.431499 0.000000 4 C 2.811892 2.450358 1.417883 0.000000 5 C 2.423127 2.809737 2.459533 1.427182 0.000000 6 C 1.421961 2.430467 2.828990 2.435334 1.376936 7 H 1.090218 2.147247 3.433156 3.901908 3.398625 8 H 2.146815 1.088507 2.174121 3.430541 3.898228 9 H 3.418276 3.899444 3.439230 2.173977 1.089776 10 H 2.169154 3.403160 3.916400 3.429832 2.150434 11 O 4.716121 4.071128 2.887298 2.475385 3.479348 12 S 4.765644 3.818936 2.835364 3.177650 4.307759 13 O 6.006300 4.902580 3.930494 4.427959 5.667715 14 C 4.241994 3.751201 2.450475 1.447993 2.508940 15 H 4.856283 4.605753 3.424322 2.187598 2.724332 16 H 4.925656 4.210686 2.798848 2.201844 3.430299 17 C 3.742690 2.493880 1.435355 2.465668 3.762117 18 H 4.589153 3.403180 2.179408 2.809199 4.214658 19 H 4.063342 2.698957 2.169281 3.435267 4.616687 6 7 8 9 10 6 C 0.000000 7 H 2.167824 0.000000 8 H 3.423369 2.488485 0.000000 9 H 2.147129 4.304446 4.987908 0.000000 10 H 1.087671 2.473029 4.306637 2.492470 0.000000 11 O 4.475465 5.724578 4.743347 3.811786 5.373918 12 S 4.977227 5.652432 4.151541 4.923736 5.957201 13 O 6.342855 6.846097 5.007505 6.275280 7.351027 14 C 3.755431 5.330212 4.614529 2.734754 4.648185 15 H 4.080248 5.922598 5.546548 2.503848 4.793517 16 H 4.614907 6.006663 4.923551 3.694671 5.556750 17 C 4.250561 4.631862 2.712155 4.629401 5.336348 18 H 4.923562 5.527124 3.659097 4.935438 6.002972 19 H 4.863615 4.770207 2.461600 5.563720 5.928069 11 12 13 14 15 11 O 0.000000 12 S 1.551658 0.000000 13 O 2.686657 1.440047 0.000000 14 C 1.729709 2.901185 3.968349 0.000000 15 H 2.192421 3.647834 4.709044 1.090441 0.000000 16 H 2.167071 3.038597 3.754783 1.091156 1.824266 17 C 2.755751 2.153960 2.813646 2.795891 3.872805 18 H 2.897605 2.546385 2.876262 2.694323 3.747208 19 H 3.665414 2.682891 2.990077 3.880797 4.954065 16 17 18 19 16 H 0.000000 17 C 2.684134 0.000000 18 H 2.161896 1.089144 0.000000 19 H 3.721863 1.086154 1.774401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032993 0.7077631 0.6000721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4987235553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281994650363E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002528106 0.003214258 0.000194449 2 6 0.002617432 0.001830048 0.003701539 3 6 -0.003275456 0.000273735 -0.007493390 4 6 -0.001206360 -0.005128039 -0.007652832 5 6 0.004565664 -0.000113270 0.004159080 6 6 -0.000488585 -0.003583629 0.001436903 7 1 0.000156313 -0.000051582 -0.000023422 8 1 0.000025047 0.000098419 0.000046195 9 1 0.000270484 -0.000083058 0.000116338 10 1 0.000138477 0.000202506 0.000053426 11 8 -0.035059551 0.023336566 0.032188439 12 16 -0.023194606 -0.020062870 0.024339188 13 8 0.000265615 0.003362748 0.003274717 14 6 0.037212806 -0.011541795 -0.031123624 15 1 0.001683462 -0.000680116 -0.001878112 16 1 -0.001545610 0.000680272 0.001015554 17 6 0.020874181 0.008866814 -0.022045926 18 1 -0.001255437 -0.001035537 0.001022640 19 1 0.000744230 0.000414532 -0.001331163 ------------------------------------------------------------------- Cartesian Forces: Max 0.037212806 RMS 0.011932752 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 = 0.000007634 at pt 19 Maximum DWI gradient std dev = 0.003119760 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15371 # 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 -2.774967 -1.123954 -0.431179 2 6 0 -1.601685 -1.544510 0.158171 3 6 0 -0.648374 -0.594663 0.633350 4 6 0 -0.937452 0.784445 0.500687 5 6 0 -2.154904 1.196004 -0.110186 6 6 0 -3.058825 0.258989 -0.568348 7 1 0 -3.498814 -1.849072 -0.803509 8 1 0 -1.381195 -2.605479 0.260502 9 1 0 -2.357810 2.260698 -0.222335 10 1 0 -3.989514 0.564636 -1.041254 11 8 0 1.293431 1.248350 -0.425948 12 16 0 1.893544 -0.194949 -0.541146 13 8 0 3.205739 -0.636192 -0.139014 14 6 0 0.159769 1.717264 0.729064 15 1 0 0.010579 2.758387 0.435138 16 1 0 0.760971 1.610111 1.635190 17 6 0 0.682243 -1.003100 1.014344 18 1 0 1.142936 -0.514731 1.873353 19 1 0 0.884770 -2.069971 1.065092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378692 0.000000 3 C 2.436344 1.427167 0.000000 4 C 2.808349 2.445925 1.415311 0.000000 5 C 2.422751 2.808645 2.455396 1.422932 0.000000 6 C 1.418423 2.429753 2.825434 2.432933 1.380212 7 H 1.090128 2.148648 3.429740 3.898322 3.399894 8 H 2.148474 1.088460 2.172424 3.427271 3.897091 9 H 3.416651 3.898219 3.436197 2.172441 1.089642 10 H 2.167638 3.404240 3.912990 3.426511 2.152047 11 O 4.709535 4.064844 2.879134 2.459817 3.463157 12 S 4.761317 3.811428 2.828525 3.171619 4.302372 13 O 6.007672 4.901498 3.930961 4.426450 5.665180 14 C 4.246335 3.750707 2.450971 1.458150 2.516697 15 H 4.856166 4.603371 3.422930 2.190778 2.725387 16 H 4.924211 4.208961 2.801957 2.203058 3.423470 17 C 3.749193 2.498496 1.443093 2.466288 3.761653 18 H 4.586064 3.396356 2.180089 2.810709 4.211507 19 H 4.065396 2.698346 2.171051 3.433181 4.613836 6 7 8 9 10 6 C 0.000000 7 H 2.166290 0.000000 8 H 3.421493 2.487686 0.000000 9 H 2.148950 4.304632 4.986641 0.000000 10 H 1.087769 2.474529 4.306684 2.491929 0.000000 11 O 4.465562 5.718582 4.740975 3.794452 5.362422 12 S 4.973204 5.646457 4.144540 4.919944 5.952936 13 O 6.342748 6.845704 5.007761 6.273117 7.350354 14 C 3.764199 5.334113 4.613050 2.745667 4.656085 15 H 4.083530 5.922733 5.544240 2.507834 4.795104 16 H 4.612153 6.004912 4.924413 3.687880 5.551890 17 C 4.253631 4.636971 2.719131 4.628572 5.339344 18 H 4.920909 5.521947 3.652910 4.934586 6.000168 19 H 4.862522 4.770353 2.463479 5.561158 5.927604 11 12 13 14 15 11 O 0.000000 12 S 1.567329 0.000000 13 O 2.700140 1.441618 0.000000 14 C 1.684969 2.876797 3.945915 0.000000 15 H 2.160414 3.636053 4.697006 1.092057 0.000000 16 H 2.159322 3.045882 3.764381 1.092698 1.822567 17 C 2.741719 2.130706 2.798730 2.784734 3.864634 18 H 2.901360 2.548623 2.884360 2.694033 3.750199 19 H 3.660800 2.667083 2.982028 3.870618 4.947129 16 17 18 19 16 H 0.000000 17 C 2.687102 0.000000 18 H 2.171997 1.090247 0.000000 19 H 3.726035 1.087109 1.771639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130290 0.7096694 0.6008245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7465221760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346400309268E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002578337 0.003079446 0.000408638 2 6 0.002525979 0.001630433 0.003761961 3 6 -0.002311040 -0.000422505 -0.008044298 4 6 -0.000302862 -0.004348279 -0.008316491 5 6 0.004503706 -0.000010421 0.004315350 6 6 -0.000466516 -0.003441904 0.001706937 7 1 0.000154970 -0.000057733 -0.000013568 8 1 -0.000003050 0.000077928 0.000055706 9 1 0.000269211 -0.000072634 0.000134246 10 1 0.000150284 0.000217378 0.000063213 11 8 -0.035287779 0.024512834 0.033064368 12 16 -0.025060729 -0.021516505 0.026064756 13 8 0.000042340 0.003956605 0.003508147 14 6 0.037538489 -0.012162790 -0.032051277 15 1 0.001625909 -0.000660951 -0.001805878 16 1 -0.001535724 0.000718755 0.000779853 17 6 0.021076460 0.009107290 -0.022980651 18 1 -0.001200872 -0.001042055 0.000843872 19 1 0.000859562 0.000435107 -0.001494883 ------------------------------------------------------------------- Cartesian Forces: Max 0.037538489 RMS 0.012315673 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 = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780122 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42296 # 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 -2.776232 -1.122483 -0.430913 2 6 0 -1.600468 -1.543768 0.160018 3 6 0 -0.649272 -0.594989 0.629254 4 6 0 -0.937377 0.782449 0.496445 5 6 0 -2.152707 1.196025 -0.108045 6 6 0 -3.059042 0.257350 -0.567436 7 1 0 -3.497946 -1.849423 -0.803539 8 1 0 -1.381310 -2.605110 0.260876 9 1 0 -2.356271 2.260325 -0.221483 10 1 0 -3.988623 0.565941 -1.040832 11 8 0 1.280578 1.257487 -0.413756 12 16 0 1.888758 -0.199023 -0.536197 13 8 0 3.205695 -0.634607 -0.137681 14 6 0 0.178037 1.711259 0.713240 15 1 0 0.019808 2.754575 0.424868 16 1 0 0.752546 1.614303 1.639672 17 6 0 0.692579 -0.998634 1.002856 18 1 0 1.136349 -0.520621 1.878024 19 1 0 0.890115 -2.067407 1.055902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381702 0.000000 3 C 2.434371 1.423074 0.000000 4 C 2.805378 2.442163 1.413498 0.000000 5 C 2.422500 2.807720 2.451868 1.418972 0.000000 6 C 1.415119 2.429126 2.822329 2.430851 1.383327 7 H 1.090029 2.149951 3.426579 3.895282 3.401196 8 H 2.150015 1.088416 2.170753 3.424635 3.896124 9 H 3.415204 3.897166 3.433717 2.170898 1.089515 10 H 2.166257 3.405318 3.910014 3.423477 2.153528 11 O 4.703430 4.059147 2.871212 2.444064 3.447417 12 S 4.756678 3.803650 2.820755 3.164913 4.296849 13 O 6.008948 4.900450 3.930717 4.424388 5.662559 14 C 4.250515 3.750245 2.451585 1.467595 2.524350 15 H 4.856107 4.601216 3.421844 2.193309 2.726334 16 H 4.922357 4.207073 2.804819 2.203359 3.416134 17 C 3.755487 2.503121 1.450198 2.466873 3.761154 18 H 4.582762 3.389475 2.180229 2.811955 4.208234 19 H 4.067628 2.698113 2.172501 3.431385 4.611239 6 7 8 9 10 6 C 0.000000 7 H 2.164919 0.000000 8 H 3.419732 2.486803 0.000000 9 H 2.150693 4.304909 4.985547 0.000000 10 H 1.087866 2.476097 4.306749 2.491354 0.000000 11 O 4.456029 5.713065 4.739244 3.777475 5.351256 12 S 4.968901 5.640201 4.137381 4.916066 5.948397 13 O 6.342493 6.845287 5.008228 6.270815 7.349504 14 C 3.772620 5.337783 4.611641 2.756428 4.663644 15 H 4.086577 5.922869 5.542224 2.511533 4.796448 16 H 4.608780 6.002779 4.925227 3.680487 5.546427 17 C 4.256522 4.641919 2.726228 4.627667 5.342116 18 H 4.918010 5.516628 3.646761 4.933557 5.997138 19 H 4.861643 4.770757 2.465880 5.558777 5.927301 11 12 13 14 15 11 O 0.000000 12 S 1.583128 0.000000 13 O 2.713359 1.443216 0.000000 14 C 1.640617 2.852513 3.923502 0.000000 15 H 2.129344 3.624964 4.685392 1.093939 0.000000 16 H 2.150047 3.051808 3.772866 1.094412 1.820131 17 C 2.728115 2.106871 2.783719 2.773472 3.856587 18 H 2.904260 2.549119 2.891064 2.693765 3.753030 19 H 3.656129 2.650080 2.973124 3.860413 4.940359 16 17 18 19 16 H 0.000000 17 C 2.690087 0.000000 18 H 2.182204 1.091488 0.000000 19 H 3.730241 1.088169 1.768915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227937 0.7116378 0.6015776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0053161007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410794773886E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002486077 0.002780950 0.000688143 2 6 0.002310513 0.001321645 0.003641240 3 6 -0.001092208 -0.001002386 -0.008420180 4 6 0.000774670 -0.003493012 -0.008748282 5 6 0.004272219 0.000081076 0.004268747 6 6 -0.000400124 -0.003079131 0.001982736 7 1 0.000141650 -0.000058642 0.000006984 8 1 -0.000035399 0.000051831 0.000073471 9 1 0.000256861 -0.000058570 0.000157877 10 1 0.000153840 0.000224178 0.000082702 11 8 -0.033285517 0.024333688 0.032048143 12 16 -0.026337342 -0.022212377 0.027088507 13 8 -0.000316004 0.004597841 0.003648945 14 6 0.035656968 -0.011982015 -0.031144776 15 1 0.001477689 -0.000598869 -0.001654026 16 1 -0.001435394 0.000710445 0.000504076 17 6 0.020463074 0.008952688 -0.023208766 18 1 -0.001073310 -0.001005452 0.000603804 19 1 0.000953891 0.000436111 -0.001619343 ------------------------------------------------------------------- Cartesian Forces: Max 0.035656968 RMS 0.012115537 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= -0.0011036305 Current lowest Hessian eigenvalue = 0.0002120676 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569654 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69220 # 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 -2.777480 -1.121126 -0.430473 2 6 0 -1.599326 -1.543170 0.161854 3 6 0 -0.649540 -0.595598 0.624790 4 6 0 -0.936718 0.780797 0.491821 5 6 0 -2.150556 1.196087 -0.105868 6 6 0 -3.059225 0.255863 -0.566333 7 1 0 -3.497150 -1.849778 -0.803404 8 1 0 -1.381633 -2.604893 0.261409 9 1 0 -2.354756 2.260024 -0.220420 10 1 0 -3.987695 0.567329 -1.040235 11 8 0 1.268277 1.266766 -0.401709 12 16 0 1.883536 -0.203377 -0.530866 13 8 0 3.205487 -0.632684 -0.136237 14 6 0 0.195710 1.705267 0.697564 15 1 0 0.028330 2.751062 0.415244 16 1 0 0.744481 1.618545 1.642615 17 6 0 0.702942 -0.994115 0.990833 18 1 0 1.130378 -0.526496 1.881326 19 1 0 0.896223 -2.064770 1.045616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384564 0.000000 3 C 2.432671 1.419259 0.000000 4 C 2.802917 2.439006 1.412308 0.000000 5 C 2.422370 2.806966 2.448887 1.415310 0.000000 6 C 1.412069 2.428597 2.819635 2.429050 1.386264 7 H 1.089925 2.151156 3.423681 3.892730 3.402523 8 H 2.151430 1.088374 2.169164 3.422563 3.895328 9 H 3.413941 3.896292 3.431722 2.169385 1.089395 10 H 2.165020 3.406396 3.907427 3.420706 2.154868 11 O 4.697978 4.054193 2.863585 2.428284 3.432337 12 S 4.751570 3.795423 2.811735 3.157264 4.291040 13 O 6.010079 4.899395 3.929602 4.421566 5.659729 14 C 4.254506 3.749864 2.452289 1.476268 2.531745 15 H 4.856094 4.599336 3.421045 2.195250 2.727096 16 H 4.920132 4.205059 2.807435 2.202856 3.408358 17 C 3.761593 2.507809 1.456712 2.467349 3.760610 18 H 4.579230 3.382527 2.179854 2.812938 4.204849 19 H 4.070061 2.698308 2.173694 3.429812 4.608901 6 7 8 9 10 6 C 0.000000 7 H 2.163725 0.000000 8 H 3.418099 2.485848 0.000000 9 H 2.152346 4.305277 4.984631 0.000000 10 H 1.087957 2.477727 4.306835 2.490744 0.000000 11 O 4.447055 5.708196 4.738300 3.761089 5.340615 12 S 4.964177 5.633534 4.129928 4.912010 5.943467 13 O 6.342013 6.844836 5.008932 6.268265 7.348409 14 C 3.780583 5.341205 4.610393 2.766826 4.670731 15 H 4.089317 5.922993 5.540570 2.514813 4.797455 16 H 4.604838 6.000309 4.926004 3.672555 5.540418 17 C 4.259239 4.646743 2.733518 4.626669 5.344663 18 H 4.914864 5.511158 3.640613 4.932361 5.993883 19 H 4.860997 4.771460 2.468875 5.556577 5.927173 11 12 13 14 15 11 O 0.000000 12 S 1.598920 0.000000 13 O 2.726017 1.444850 0.000000 14 C 1.597211 2.828554 3.901282 0.000000 15 H 2.099527 3.614640 4.674205 1.096087 0.000000 16 H 2.139479 3.056282 3.780066 1.096263 1.817114 17 C 2.714840 2.081979 2.768330 2.762237 3.848733 18 H 2.906381 2.547611 2.896190 2.693634 3.755834 19 H 3.651342 2.631514 2.963165 3.850329 4.933846 16 17 18 19 16 H 0.000000 17 C 2.693053 0.000000 18 H 2.192510 1.092861 0.000000 19 H 3.734466 1.089340 1.766218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326805 0.7136981 0.6023432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2768850977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472033006958E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002274793 0.002373521 0.001020574 2 6 0.002021785 0.000944925 0.003366980 3 6 0.000224374 -0.001401364 -0.008667683 4 6 0.001857957 -0.002712344 -0.008953063 5 6 0.003921133 0.000147955 0.004043433 6 6 -0.000298704 -0.002559281 0.002254434 7 1 0.000116819 -0.000053551 0.000039352 8 1 -0.000068028 0.000023301 0.000099832 9 1 0.000235083 -0.000042902 0.000188036 10 1 0.000148289 0.000222459 0.000112680 11 8 -0.029074254 0.022845419 0.029075954 12 16 -0.026969257 -0.022248791 0.027340022 13 8 -0.000778684 0.005264067 0.003724256 14 6 0.031654255 -0.010865456 -0.028329354 15 1 0.001246899 -0.000493915 -0.001434020 16 1 -0.001266986 0.000661892 0.000243661 17 6 0.019184811 0.008419611 -0.022771994 18 1 -0.000894623 -0.000939862 0.000338470 19 1 0.001013924 0.000414315 -0.001691569 ------------------------------------------------------------------- Cartesian Forces: Max 0.031654255 RMS 0.011360546 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002594956 at pt 36 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96141 # 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 -2.778712 -1.119878 -0.429779 2 6 0 -1.598237 -1.542735 0.163691 3 6 0 -0.649069 -0.596454 0.619725 4 6 0 -0.935385 0.779386 0.486643 5 6 0 -2.148404 1.196185 -0.103633 6 6 0 -3.059361 0.254548 -0.564956 7 1 0 -3.496477 -1.850112 -0.802983 8 1 0 -1.382204 -2.604848 0.262210 9 1 0 -2.353252 2.259797 -0.219008 10 1 0 -3.986741 0.568828 -1.039328 11 8 0 1.256908 1.276151 -0.390041 12 16 0 1.877682 -0.208151 -0.524990 13 8 0 3.205040 -0.630259 -0.134612 14 6 0 0.212439 1.699542 0.682337 15 1 0 0.035951 2.748000 0.406297 16 1 0 0.736805 1.622819 1.644191 17 6 0 0.713529 -0.989516 0.977935 18 1 0 1.125095 -0.532503 1.883154 19 1 0 0.903258 -2.062072 1.033911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387276 0.000000 3 C 2.431216 1.415745 0.000000 4 C 2.800873 2.436374 1.411604 0.000000 5 C 2.422356 2.806390 2.446386 1.411936 0.000000 6 C 1.409285 2.428175 2.817300 2.427466 1.389008 7 H 1.089821 2.152267 3.421036 3.890578 3.403868 8 H 2.152724 1.088330 2.167706 3.420974 3.894709 9 H 3.412865 3.895607 3.430143 2.167927 1.089287 10 H 2.163935 3.407477 3.905175 3.418143 2.156058 11 O 4.693481 4.050258 2.856401 2.412777 3.418270 12 S 4.745768 3.786477 2.801004 3.148328 4.284748 13 O 6.011002 4.898272 3.927381 4.417711 5.656520 14 C 4.258276 3.749653 2.453103 1.484076 2.538640 15 H 4.856113 4.597808 3.420552 2.196677 2.727557 16 H 4.917581 4.202979 2.809867 2.201707 3.400196 17 C 3.767546 2.512630 1.462698 2.467651 3.760018 18 H 4.575410 3.375449 2.178991 2.813694 4.201366 19 H 4.072716 2.698976 2.174696 3.428410 4.606830 6 7 8 9 10 6 C 0.000000 7 H 2.162712 0.000000 8 H 3.416607 2.484836 0.000000 9 H 2.153902 4.305734 4.983902 0.000000 10 H 1.088041 2.479413 4.306952 2.490098 0.000000 11 O 4.438969 5.704271 4.738407 3.745673 5.330828 12 S 4.958839 5.626269 4.121978 4.907667 5.937987 13 O 6.341199 6.844347 5.009918 6.265314 7.346975 14 C 3.787932 5.344369 4.609465 2.776523 4.677153 15 H 4.091650 5.923094 5.539396 2.517467 4.797987 16 H 4.600367 5.997549 4.926788 3.664110 5.533901 17 C 4.261797 4.651500 2.741105 4.625565 5.346992 18 H 4.911452 5.505484 3.634367 4.931016 5.990384 19 H 4.860602 4.772502 2.472542 5.554567 5.927229 11 12 13 14 15 11 O 0.000000 12 S 1.614535 0.000000 13 O 2.737675 1.446531 0.000000 14 C 1.555690 2.805346 3.879567 0.000000 15 H 2.071528 3.605287 4.663511 1.098458 0.000000 16 H 2.128094 3.059313 3.785853 1.098184 1.813728 17 C 2.701826 2.055375 2.752172 2.751273 3.841212 18 H 2.907924 2.543767 2.899501 2.693868 3.758862 19 H 3.646428 2.610881 2.951904 3.840647 4.927769 16 17 18 19 16 H 0.000000 17 C 2.696059 0.000000 18 H 2.203018 1.094380 0.000000 19 H 3.738792 1.090645 1.763520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427568 0.7158879 0.6031332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5616455200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527221993738E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001967651 0.001905156 0.001394431 2 6 0.001706593 0.000538460 0.002959539 3 6 0.001508915 -0.001601315 -0.008816508 4 6 0.002798406 -0.002087477 -0.008919658 5 6 0.003482382 0.000180222 0.003657314 6 6 -0.000174672 -0.001944832 0.002508957 7 1 0.000080793 -0.000042226 0.000085379 8 1 -0.000096930 -0.000004821 0.000134117 9 1 0.000204909 -0.000027233 0.000224734 10 1 0.000132385 0.000211489 0.000153713 11 8 -0.022813487 0.020168684 0.024228642 12 16 -0.026860826 -0.021701847 0.026686773 13 8 -0.001305879 0.005929065 0.003764528 14 6 0.025741415 -0.008769193 -0.023669593 15 1 0.000947925 -0.000351404 -0.001158553 16 1 -0.001056019 0.000582665 0.000043225 17 6 0.017332831 0.007507799 -0.021656864 18 1 -0.000686854 -0.000858967 0.000078764 19 1 0.001025765 0.000365776 -0.001698939 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860826 RMS 0.010118796 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002956708 at pt 36 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23054 # 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 -2.779928 -1.118738 -0.428693 2 6 0 -1.597168 -1.542500 0.165533 3 6 0 -0.647675 -0.597540 0.613686 4 6 0 -0.933247 0.778101 0.480655 5 6 0 -2.146196 1.196308 -0.101317 6 6 0 -3.059434 0.253433 -0.563169 7 1 0 -3.496021 -1.850389 -0.802044 8 1 0 -1.383082 -2.605014 0.263460 9 1 0 -2.351757 2.259651 -0.217021 10 1 0 -3.985797 0.570463 -1.037877 11 8 0 1.247148 1.285587 -0.379172 12 16 0 1.870916 -0.213567 -0.518368 13 8 0 3.204238 -0.627066 -0.132675 14 6 0 0.227602 1.694523 0.668109 15 1 0 0.042307 2.745646 0.398170 16 1 0 0.729502 1.627143 1.644674 17 6 0 0.724557 -0.984853 0.963740 18 1 0 1.120600 -0.538902 1.883331 19 1 0 0.911393 -2.059391 1.020358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389821 0.000000 3 C 2.429960 1.412561 0.000000 4 C 2.799132 2.434190 1.411253 0.000000 5 C 2.422443 2.806014 2.444317 1.408841 0.000000 6 C 1.406791 2.427881 2.815267 2.426008 1.391519 7 H 1.089722 2.153287 3.418625 3.888712 3.405204 8 H 2.153898 1.088282 2.166433 3.419794 3.894286 9 H 3.411986 3.895139 3.428923 2.166544 1.089193 10 H 2.163013 3.408572 3.903198 3.415715 2.157072 11 O 4.690477 4.047828 2.849963 2.398117 3.405871 12 S 4.738958 3.776425 2.787881 3.137639 4.277718 13 O 6.011623 4.896983 3.923666 4.412420 5.652683 14 C 4.261766 3.749758 2.454103 1.490818 2.544632 15 H 4.856148 4.596759 3.420441 2.197668 2.727541 16 H 4.914754 4.200939 2.812253 2.200125 3.391716 17 C 3.773356 2.517640 1.468186 2.467730 3.759393 18 H 4.571191 3.368130 2.177667 2.814300 4.197826 19 H 4.075590 2.700144 2.175565 3.427147 4.605061 6 7 8 9 10 6 C 0.000000 7 H 2.161883 0.000000 8 H 3.415289 2.483802 0.000000 9 H 2.155351 4.306277 4.983389 0.000000 10 H 1.088119 2.481134 4.307118 2.489427 0.000000 11 O 4.432363 5.701826 4.740028 3.731917 5.322500 12 S 4.952620 5.618156 4.113244 4.902916 5.931752 13 O 6.339889 6.843832 5.011257 6.261735 7.345071 14 C 3.794389 5.347253 4.609128 2.784945 4.682588 15 H 4.093421 5.923160 5.538903 2.519166 4.797841 16 H 4.595398 5.994556 4.927668 3.655151 5.526906 17 C 4.264199 4.656225 2.749083 4.624361 5.349104 18 H 4.907733 5.499493 3.627839 4.929568 5.986605 19 H 4.860472 4.773901 2.476936 5.552782 5.927473 11 12 13 14 15 11 O 0.000000 12 S 1.629701 0.000000 13 O 2.747582 1.448271 0.000000 14 C 1.517728 2.783705 3.858936 0.000000 15 H 2.046380 3.597331 4.653470 1.100936 0.000000 16 H 2.116736 3.061011 3.790085 1.100056 1.810264 17 C 2.689128 2.026243 2.734767 2.741061 3.834313 18 H 2.909243 2.537119 2.900621 2.694884 3.762536 19 H 3.641469 2.587552 2.939077 3.831908 4.922480 16 17 18 19 16 H 0.000000 17 C 2.699300 0.000000 18 H 2.213971 1.096070 0.000000 19 H 3.743446 1.092129 1.760789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530282 0.7182543 0.6039573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8570783328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574063887984E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001590461 0.001418800 0.001795541 2 6 0.001409400 0.000139169 0.002429653 3 6 0.002637198 -0.001613387 -0.008867480 4 6 0.003471778 -0.001637076 -0.008615789 5 6 0.002973348 0.000172313 0.003122749 6 6 -0.000047533 -0.001301779 0.002726223 7 1 0.000033729 -0.000025259 0.000147768 8 1 -0.000117674 -0.000029761 0.000173692 9 1 0.000166732 -0.000012918 0.000266150 10 1 0.000104089 0.000189926 0.000206027 11 8 -0.015001697 0.016570927 0.017932159 12 16 -0.025855611 -0.020586234 0.024910619 13 8 -0.001844430 0.006556844 0.003801872 14 6 0.018449488 -0.005840439 -0.017565048 15 1 0.000607950 -0.000186301 -0.000847509 16 1 -0.000829096 0.000484941 -0.000069059 17 6 0.014932839 0.006190476 -0.019775351 18 1 -0.000473327 -0.000775415 -0.000145597 19 1 0.000973278 0.000285172 -0.001626620 ------------------------------------------------------------------- Cartesian Forces: Max 0.025855611 RMS 0.008540628 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 = 0.000006468 at pt 29 Maximum DWI gradient std dev = 0.003684498 at pt 36 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 3.49945 # 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 -2.781113 -1.117719 -0.426987 2 6 0 -1.596062 -1.542532 0.167334 3 6 0 -0.645078 -0.598844 0.606140 4 6 0 -0.930137 0.776823 0.473551 5 6 0 -2.143897 1.196440 -0.098935 6 6 0 -3.059428 0.252571 -0.560772 7 1 0 -3.495984 -1.850541 -0.800131 8 1 0 -1.384326 -2.605449 0.265429 9 1 0 -2.350313 2.259600 -0.214112 10 1 0 -3.984978 0.572230 -1.035470 11 8 0 1.240158 1.294928 -0.369807 12 16 0 1.862933 -0.219893 -0.510862 13 8 0 3.202907 -0.622691 -0.130216 14 6 0 0.240139 1.690938 0.655813 15 1 0 0.046792 2.744397 0.391202 16 1 0 0.722549 1.631552 1.644469 17 6 0 0.736084 -0.980327 0.947939 18 1 0 1.117055 -0.546090 1.881627 19 1 0 0.920631 -2.056998 1.004590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392131 0.000000 3 C 2.428832 1.409776 0.000000 4 C 2.797566 2.432413 1.411133 0.000000 5 C 2.422601 2.805885 2.442669 1.406070 0.000000 6 C 1.404655 2.427751 2.813481 2.424571 1.393692 7 H 1.089635 2.154196 3.416432 3.887014 3.406451 8 H 2.154946 1.088231 2.165418 3.418972 3.894107 9 H 3.411332 3.894946 3.428023 2.165274 1.089120 10 H 2.162284 3.409674 3.901439 3.413365 2.157850 11 O 4.689857 4.047697 2.844814 2.385344 3.396307 12 S 4.730781 3.764833 2.771537 3.124700 4.269703 13 O 6.011790 4.895380 3.917879 4.405136 5.647878 14 C 4.264853 3.750410 2.455438 1.496118 2.549078 15 H 4.856174 4.596395 3.420840 2.198299 2.726815 16 H 4.911728 4.199130 2.814818 2.198404 3.383089 17 C 3.778885 2.522761 1.473080 2.467572 3.758796 18 H 4.566417 3.360461 2.175951 2.814919 4.194382 19 H 4.078550 2.701744 2.176333 3.426060 4.603690 6 7 8 9 10 6 C 0.000000 7 H 2.161239 0.000000 8 H 3.414214 2.482822 0.000000 9 H 2.156659 4.306882 4.983151 0.000000 10 H 1.088193 2.482804 4.307363 2.488770 0.000000 11 O 4.428252 5.701772 4.743879 3.721064 5.316715 12 S 4.945235 5.608982 4.103436 4.897692 5.924588 13 O 6.337847 6.843357 5.013040 6.257227 7.342548 14 C 3.799489 5.349809 4.609797 2.791162 4.686530 15 H 4.094393 5.923174 5.539384 2.519434 4.796757 16 H 4.589992 5.991416 4.928778 3.645717 5.519516 17 C 4.266398 4.660839 2.757350 4.623130 5.350960 18 H 4.903690 5.493045 3.620767 4.928149 5.982544 19 H 4.860591 4.775577 2.481932 5.551336 5.927874 11 12 13 14 15 11 O 0.000000 12 S 1.643907 0.000000 13 O 2.754460 1.450058 0.000000 14 C 1.486189 2.765116 3.840406 0.000000 15 H 2.025887 3.591533 4.644376 1.103258 0.000000 16 H 2.106785 3.061662 3.792531 1.101675 1.807139 17 C 2.677187 1.994028 2.715794 2.732573 3.828661 18 H 2.910921 2.527200 2.898992 2.697387 3.767510 19 H 3.636823 2.561148 2.924688 3.825146 4.918662 16 17 18 19 16 H 0.000000 17 C 2.703192 0.000000 18 H 2.225759 1.097940 0.000000 19 H 3.748877 1.093841 1.758016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632882 0.7208331 0.6048139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1532463759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611523347064E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187019 0.000960350 0.002194359 2 6 0.001175671 -0.000209466 0.001787785 3 6 0.003448408 -0.001468790 -0.008772236 4 6 0.003787322 -0.001321367 -0.008006951 5 6 0.002416832 0.000127777 0.002464998 6 6 0.000048896 -0.000715973 0.002875561 7 1 -0.000023206 -0.000005203 0.000228295 8 1 -0.000124895 -0.000048301 0.000211017 9 1 0.000121479 -0.000001609 0.000305671 10 1 0.000061264 0.000156413 0.000268005 11 8 -0.006854026 0.012617365 0.011313767 12 16 -0.023755434 -0.018836301 0.021743143 13 8 -0.002313904 0.007089577 0.003865940 14 6 0.010986106 -0.002602635 -0.011094716 15 1 0.000279939 -0.000029665 -0.000540849 16 1 -0.000614950 0.000385330 -0.000092161 17 6 0.011991798 0.004435649 -0.016993206 18 1 -0.000284128 -0.000700939 -0.000299407 19 1 0.000839848 0.000167789 -0.001459016 ------------------------------------------------------------------- Cartesian Forces: Max 0.023755434 RMS 0.006892509 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 = 0.000004936 at pt 33 Maximum DWI gradient std dev = 0.004421724 at pt 36 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 = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76792 # 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 -2.782227 -1.116868 -0.424362 2 6 0 -1.594841 -1.542913 0.168906 3 6 0 -0.641073 -0.600315 0.596599 4 6 0 -0.925957 0.775488 0.465177 5 6 0 -2.141535 1.196551 -0.096614 6 6 0 -3.059355 0.252020 -0.557551 7 1 0 -3.496726 -1.850481 -0.796484 8 1 0 -1.385916 -2.606205 0.268372 9 1 0 -2.349064 2.259653 -0.209913 10 1 0 -3.984570 0.574005 -1.031493 11 8 0 1.237369 1.303891 -0.362704 12 16 0 1.853690 -0.227229 -0.502750 13 8 0 3.200865 -0.616641 -0.126954 14 6 0 0.248861 1.689630 0.646502 15 1 0 0.048771 2.744662 0.385812 16 1 0 0.715976 1.636074 1.644066 17 6 0 0.747543 -0.976615 0.931018 18 1 0 1.114559 -0.554542 1.878084 19 1 0 0.930264 -2.055584 0.986993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394047 0.000000 3 C 2.427700 1.407509 0.000000 4 C 2.796074 2.431083 1.411122 0.000000 5 C 2.422770 2.806072 2.441447 1.403757 0.000000 6 C 1.402994 2.427823 2.811872 2.423092 1.395347 7 H 1.089573 2.154935 3.414432 3.885402 3.407457 8 H 2.155850 1.088179 2.164743 3.418500 3.894243 9 H 3.410940 3.895107 3.427406 2.164191 1.089077 10 H 2.161779 3.410734 3.899831 3.411118 2.158319 11 O 4.692657 4.050718 2.841621 2.375832 3.391065 12 S 4.721159 3.751602 2.751655 3.109464 4.260742 13 O 6.011329 4.893292 3.909512 4.395374 5.641794 14 C 4.267397 3.751888 2.457300 1.499577 2.551341 15 H 4.856166 4.596934 3.421870 2.198645 2.725220 16 H 4.908616 4.197848 2.817837 2.196892 3.374688 17 C 3.783650 2.527503 1.477055 2.467281 3.758385 18 H 4.560966 3.352464 2.174062 2.815847 4.191410 19 H 4.081140 2.703378 2.176997 3.425320 4.602884 6 7 8 9 10 6 C 0.000000 7 H 2.160762 0.000000 8 H 3.413502 2.482047 0.000000 9 H 2.157766 4.307481 4.983270 0.000000 10 H 1.088264 2.484221 4.307712 2.488229 0.000000 11 O 4.427893 5.705250 4.750656 3.714744 5.314947 12 S 4.936668 5.598945 4.092579 4.892185 5.916657 13 O 6.334851 6.843125 5.015297 6.251533 7.339367 14 C 3.802730 5.352010 4.611905 2.794206 4.688521 15 H 4.094343 5.923150 5.541109 2.517882 4.794616 16 H 4.584304 5.988255 4.930254 3.636009 5.511964 17 C 4.268238 4.664946 2.765196 4.622134 5.352454 18 H 4.899430 5.486048 3.612875 4.927079 5.978326 19 H 4.860834 4.777143 2.486823 5.550481 5.928290 11 12 13 14 15 11 O 0.000000 12 S 1.656440 0.000000 13 O 2.756690 1.451807 0.000000 14 C 1.464391 2.751473 3.825108 0.000000 15 H 2.012179 3.588790 4.636485 1.105029 0.000000 16 H 2.099838 3.061879 3.792876 1.102814 1.804809 17 C 2.667275 1.959804 2.695863 2.727360 3.825368 18 H 2.913759 2.514323 2.894254 2.702320 3.774590 19 H 3.633465 2.532772 2.909822 3.821893 4.917399 16 17 18 19 16 H 0.000000 17 C 2.708427 0.000000 18 H 2.238846 1.099900 0.000000 19 H 3.755795 1.095762 1.755316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728847 0.7235864 0.6056682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4279969111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640415333245E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843381 0.000580295 0.002526321 2 6 0.001034672 -0.000456526 0.001072694 3 6 0.003738481 -0.001224490 -0.008412790 4 6 0.003730722 -0.001056272 -0.007131542 5 6 0.001877696 0.000066833 0.001760789 6 6 0.000067458 -0.000294925 0.002926320 7 1 -0.000084630 0.000012149 0.000320954 8 1 -0.000113828 -0.000056981 0.000229796 9 1 0.000074242 0.000004298 0.000328072 10 1 0.000005724 0.000112949 0.000332908 11 8 -0.000327366 0.009165804 0.006187775 12 16 -0.020503553 -0.016383485 0.017148779 13 8 -0.002603822 0.007447241 0.003961651 14 6 0.005221954 0.000002914 -0.006004320 15 1 0.000042378 0.000077128 -0.000305764 16 1 -0.000443081 0.000304161 -0.000064041 17 6 0.008658453 0.002320911 -0.013334417 18 1 -0.000157009 -0.000643105 -0.000345575 19 1 0.000624891 0.000021101 -0.001197610 ------------------------------------------------------------------- Cartesian Forces: Max 0.020503553 RMS 0.005437368 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 = 0.000003006 at pt 33 Maximum DWI gradient std dev = 0.004161959 at pt 35 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03599 # 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 -2.783297 -1.116236 -0.420587 2 6 0 -1.593423 -1.543678 0.169909 3 6 0 -0.635897 -0.601852 0.585043 4 6 0 -0.920826 0.774148 0.455674 5 6 0 -2.139180 1.196618 -0.094580 6 6 0 -3.059314 0.251747 -0.553374 7 1 0 -3.498706 -1.850182 -0.790214 8 1 0 -1.387638 -2.607264 0.272194 9 1 0 -2.348195 2.259781 -0.204386 10 1 0 -3.985022 0.575539 -1.025283 11 8 0 1.239304 1.312322 -0.357687 12 16 0 1.843695 -0.235249 -0.494967 13 8 0 3.198057 -0.608539 -0.122624 14 6 0 0.253846 1.690753 0.640100 15 1 0 0.048431 2.746409 0.381766 16 1 0 0.709736 1.640803 1.643737 17 6 0 0.757585 -0.974903 0.914704 18 1 0 1.112701 -0.564700 1.873570 19 1 0 0.938592 -2.056224 0.969193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395418 0.000000 3 C 2.426357 1.405784 0.000000 4 C 2.794670 2.430301 1.411133 0.000000 5 C 2.422904 2.806604 2.440542 1.402015 0.000000 6 C 1.401855 2.428071 2.810263 2.421614 1.396396 7 H 1.089546 2.155431 3.412526 3.883917 3.408109 8 H 2.156611 1.088129 2.164409 3.418410 3.894722 9 H 3.410798 3.895648 3.426968 2.163369 1.089063 10 H 2.161459 3.411644 3.898211 3.409103 2.158491 11 O 4.699273 4.057022 2.840630 2.370094 3.390688 12 S 4.710703 3.737356 2.729322 3.092762 4.251335 13 O 6.010252 4.890638 3.898723 4.383087 5.634313 14 C 4.269482 3.754334 2.459819 1.501343 2.551567 15 H 4.856179 4.598414 3.423519 2.198803 2.722939 16 H 4.905505 4.197336 2.821536 2.195750 3.366803 17 C 3.786927 2.530901 1.479741 2.467175 3.758378 18 H 4.554794 3.344244 2.172389 2.817477 4.189342 19 H 4.082587 2.704193 2.177564 3.425222 4.602747 6 7 8 9 10 6 C 0.000000 7 H 2.160385 0.000000 8 H 3.413211 2.481630 0.000000 9 H 2.158630 4.307977 4.983766 0.000000 10 H 1.088336 2.485133 4.308142 2.487920 0.000000 11 O 4.431843 5.712901 4.760328 3.713668 5.318093 12 S 4.927482 5.588956 4.081238 4.886876 5.908686 13 O 6.330904 6.843536 5.017907 6.244586 7.335767 14 C 3.804228 5.354032 4.615492 2.794202 4.688839 15 H 4.093398 5.923206 5.544016 2.514796 4.791786 16 H 4.578484 5.985155 4.932158 3.626242 5.504472 17 C 4.269501 4.667854 2.771173 4.621840 5.353480 18 H 4.895136 5.478438 3.603910 4.926804 5.974134 19 H 4.860885 4.777822 2.490141 5.550509 5.928414 11 12 13 14 15 11 O 0.000000 12 S 1.667067 0.000000 13 O 2.753484 1.453369 0.000000 14 C 1.452555 2.743261 3.812725 0.000000 15 H 2.005386 3.589139 4.629280 1.106048 0.000000 16 H 2.096196 3.062596 3.790952 1.103457 1.803402 17 C 2.661283 1.927147 2.676972 2.726698 3.825583 18 H 2.918518 2.500572 2.887114 2.710378 3.784389 19 H 3.632924 2.505779 2.897075 3.823220 4.919629 16 17 18 19 16 H 0.000000 17 C 2.715824 0.000000 18 H 2.253764 1.101725 0.000000 19 H 3.765023 1.097719 1.752956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809608 0.7263778 0.6064539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6579699713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662669767314E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666718 0.000302649 0.002707137 2 6 0.000943784 -0.000577322 0.000366185 3 6 0.003413279 -0.000963229 -0.007648664 4 6 0.003405305 -0.000783004 -0.006155669 5 6 0.001448624 0.000017348 0.001123372 6 6 -0.000019205 -0.000092939 0.002885503 7 1 -0.000140250 0.000021139 0.000405090 8 1 -0.000085961 -0.000055203 0.000210466 9 1 0.000036279 0.000003247 0.000314868 10 1 -0.000052068 0.000068976 0.000389561 11 8 0.003380343 0.006714285 0.003577347 12 16 -0.016471031 -0.013366754 0.011781201 13 8 -0.002635914 0.007574713 0.004032442 14 6 0.002208039 0.001304284 -0.003293442 15 1 -0.000059214 0.000117616 -0.000192479 16 1 -0.000328352 0.000251137 -0.000039929 17 6 0.005366652 0.000182527 -0.009290423 18 1 -0.000112333 -0.000597849 -0.000285551 19 1 0.000368740 -0.000121622 -0.000887015 ------------------------------------------------------------------- Cartesian Forces: Max 0.016471031 RMS 0.004220745 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 = 0.000001740 at pt 33 Maximum DWI gradient std dev = 0.003465739 at pt 36 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 = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30416 # 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 -2.784557 -1.115850 -0.415578 2 6 0 -1.591814 -1.544796 0.169975 3 6 0 -0.630268 -0.603396 0.572011 4 6 0 -0.914948 0.772918 0.445200 5 6 0 -2.136806 1.196634 -0.093027 6 6 0 -3.059515 0.251606 -0.548121 7 1 0 -3.502367 -1.849727 -0.780672 8 1 0 -1.389155 -2.608553 0.276179 9 1 0 -2.347716 2.259908 -0.198052 10 1 0 -3.986792 0.576668 -1.016230 11 8 0 1.245266 1.320347 -0.353466 12 16 0 1.833696 -0.243395 -0.488605 13 8 0 3.194598 -0.598098 -0.117025 14 6 0 0.256759 1.693477 0.635115 15 1 0 0.047030 2.749046 0.377778 16 1 0 0.703566 1.645944 1.643350 17 6 0 0.764876 -0.976268 0.900915 18 1 0 1.110458 -0.576913 1.869476 19 1 0 0.943827 -2.059802 0.953034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396246 0.000000 3 C 2.424645 1.404435 0.000000 4 C 2.793532 2.430164 1.411157 0.000000 5 C 2.423057 2.807424 2.439681 1.400771 0.000000 6 C 1.401108 2.428347 2.808374 2.420252 1.396990 7 H 1.089550 2.155673 3.410578 3.882752 3.408508 8 H 2.157276 1.088085 2.164273 3.418741 3.895478 9 H 3.410849 3.896487 3.426535 2.162808 1.089066 10 H 2.161196 3.412274 3.896321 3.407421 2.158497 11 O 4.709394 4.065964 2.841642 2.367292 3.394340 12 S 4.700508 3.723103 2.706590 3.075700 4.242058 13 O 6.008951 4.887570 3.886438 4.368541 5.625434 14 C 4.271519 3.757657 2.463011 1.502129 2.550724 15 H 4.856410 4.600660 3.425686 2.198870 2.720437 16 H 4.902417 4.197669 2.826024 2.194841 3.359256 17 C 3.788287 2.532091 1.481094 2.467618 3.758881 18 H 4.547864 3.335772 2.171231 2.820085 4.188271 19 H 4.082278 2.703311 2.178089 3.425966 4.603143 6 7 8 9 10 6 C 0.000000 7 H 2.160045 0.000000 8 H 3.413222 2.481616 0.000000 9 H 2.159279 4.308336 4.984541 0.000000 10 H 1.088409 2.485467 4.308558 2.487827 0.000000 11 O 4.439735 5.724674 4.772095 3.717049 5.326045 12 S 4.918545 5.580249 4.070091 4.882127 5.901608 13 O 6.326276 6.845169 5.020690 6.236346 7.332190 14 C 3.804827 5.356283 4.620100 2.792544 4.688489 15 H 4.092080 5.923591 5.547686 2.511104 4.788967 16 H 4.572473 5.982096 4.934510 3.616358 5.496925 17 C 4.270053 4.669050 2.773897 4.622640 5.354009 18 H 4.890797 5.470054 3.593636 4.927596 5.969925 19 H 4.860332 4.776873 2.490395 5.551500 5.927899 11 12 13 14 15 11 O 0.000000 12 S 1.676246 0.000000 13 O 2.745220 1.454627 0.000000 14 C 1.446950 2.738786 3.801043 0.000000 15 H 2.002915 3.591309 4.621189 1.106542 0.000000 16 H 2.094451 3.064642 3.786804 1.103828 1.802650 17 C 2.660580 1.900065 2.661346 2.730635 3.829744 18 H 2.925618 2.488947 2.879284 2.721603 3.797110 19 H 3.636374 2.483853 2.889216 3.828869 4.925462 16 17 18 19 16 H 0.000000 17 C 2.725979 0.000000 18 H 2.271076 1.103187 0.000000 19 H 3.777143 1.099448 1.751169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871630 0.7290472 0.6071059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8351183218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000125 -0.000079 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679959601704E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702793 0.000108925 0.002694180 2 6 0.000791671 -0.000597638 -0.000240220 3 6 0.002641736 -0.000760027 -0.006458211 4 6 0.002950399 -0.000534259 -0.005235904 5 6 0.001158128 -0.000015750 0.000602876 6 6 -0.000193857 -0.000044687 0.002799743 7 1 -0.000181280 0.000023310 0.000454169 8 1 -0.000051965 -0.000047867 0.000147632 9 1 0.000018144 -0.000002517 0.000259607 10 1 -0.000099152 0.000036938 0.000429430 11 8 0.004897868 0.004982871 0.002729846 12 16 -0.012343349 -0.010202425 0.006826013 13 8 -0.002423616 0.007468258 0.003981576 14 6 0.001185898 0.001512113 -0.002295954 15 1 -0.000058100 0.000108760 -0.000178127 16 1 -0.000258290 0.000214298 -0.000038487 17 6 0.002653506 -0.001482879 -0.005698270 18 1 -0.000123600 -0.000548957 -0.000181124 19 1 0.000138651 -0.000218466 -0.000598772 ------------------------------------------------------------------- Cartesian Forces: Max 0.012343349 RMS 0.003225484 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 = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003492001 at pt 36 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 = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57238 # 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 -2.786454 -1.115722 -0.409476 2 6 0 -1.590274 -1.546194 0.168855 3 6 0 -0.625123 -0.604991 0.558610 4 6 0 -0.908613 0.771837 0.433963 5 6 0 -2.134352 1.196586 -0.092146 6 6 0 -3.060248 0.251470 -0.541687 7 1 0 -3.508004 -1.849205 -0.767985 8 1 0 -1.390232 -2.610003 0.279054 9 1 0 -2.347312 2.259950 -0.192055 10 1 0 -3.990191 0.577482 -1.003990 11 8 0 1.254358 1.327822 -0.348927 12 16 0 1.824448 -0.251063 -0.484323 13 8 0 3.190790 -0.585266 -0.110171 14 6 0 0.259201 1.696667 0.630171 15 1 0 0.045985 2.751747 0.372440 16 1 0 0.697279 1.651454 1.642651 17 6 0 0.768799 -0.980922 0.890636 18 1 0 1.107020 -0.590941 1.866688 19 1 0 0.945141 -2.066325 0.939577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396646 0.000000 3 C 2.422682 1.403313 0.000000 4 C 2.792947 2.430681 1.411226 0.000000 5 C 2.423366 2.808378 2.438634 1.399871 0.000000 6 C 1.400592 2.428433 2.806067 2.419133 1.397360 7 H 1.089569 2.155731 3.408655 3.882187 3.408889 8 H 2.157866 1.088049 2.164167 3.419473 3.896361 9 H 3.411053 3.897447 3.425977 2.162460 1.089071 10 H 2.160873 3.412502 3.894053 3.406113 2.158445 11 O 4.722577 4.076763 2.844616 2.366533 3.400958 12 S 4.691871 3.710032 2.685773 3.059281 4.233390 13 O 6.008195 4.884650 3.874125 4.352346 5.615377 14 C 4.273922 3.761584 2.466734 1.502530 2.549690 15 H 4.857100 4.603378 3.428227 2.198884 2.718131 16 H 4.899478 4.198800 2.831155 2.193979 3.351800 17 C 3.787913 2.530953 1.481413 2.468689 3.759746 18 H 4.540425 3.327242 2.170618 2.823586 4.187932 19 H 4.080244 2.700533 2.178615 3.427421 4.603729 6 7 8 9 10 6 C 0.000000 7 H 2.159753 0.000000 8 H 3.413297 2.481948 0.000000 9 H 2.159748 4.308603 4.985418 0.000000 10 H 1.088486 2.485360 4.308834 2.487767 0.000000 11 O 4.451012 5.740139 4.784839 3.723640 5.338296 12 S 4.910813 5.574008 4.059743 4.877929 5.896318 13 O 6.321535 6.848657 5.023626 6.226759 7.329214 14 C 3.805336 5.359093 4.625075 2.790565 4.688324 15 H 4.090929 5.924540 5.551559 2.507666 4.786721 16 H 4.566213 5.979146 4.937319 3.606376 5.489126 17 C 4.269887 4.668617 2.772968 4.624459 5.354084 18 H 4.886312 5.461060 3.582382 4.929341 5.965531 19 H 4.858957 4.774245 2.487135 5.553152 5.926607 11 12 13 14 15 11 O 0.000000 12 S 1.684106 0.000000 13 O 2.732523 1.455531 0.000000 14 C 1.443958 2.736009 3.788079 0.000000 15 H 2.002023 3.593584 4.610680 1.106834 0.000000 16 H 2.093193 3.068241 3.780595 1.104117 1.802295 17 C 2.665067 1.880852 2.650321 2.738068 3.837162 18 H 2.934673 2.481426 2.872299 2.735127 3.812104 19 H 3.643637 2.468978 2.887637 3.837493 4.933959 16 17 18 19 16 H 0.000000 17 C 2.738621 0.000000 18 H 2.290505 1.104154 0.000000 19 H 3.791785 1.100723 1.750000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918148 0.7313934 0.6075529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9604791863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693612798897E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897359 -0.000013089 0.002518219 2 6 0.000513783 -0.000561472 -0.000663823 3 6 0.001754217 -0.000649105 -0.005056557 4 6 0.002454861 -0.000382596 -0.004414055 5 6 0.000963605 -0.000049608 0.000186728 6 6 -0.000418254 -0.000038749 0.002699102 7 1 -0.000204039 0.000025198 0.000454718 8 1 -0.000027000 -0.000042113 0.000060387 9 1 0.000021562 -0.000007923 0.000174535 10 1 -0.000128952 0.000022953 0.000449004 11 8 0.005299779 0.003590049 0.002499718 12 16 -0.008755143 -0.007417270 0.003296553 13 8 -0.002035534 0.007139126 0.003758648 14 6 0.000967782 0.001191127 -0.001982838 15 1 -0.000017876 0.000074975 -0.000199424 16 1 -0.000212190 0.000177580 -0.000048290 17 6 0.000874318 -0.002327267 -0.003244485 18 1 -0.000140308 -0.000481608 -0.000098465 19 1 -0.000013253 -0.000250208 -0.000389675 ------------------------------------------------------------------- Cartesian Forces: Max 0.008755143 RMS 0.002493558 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003272472 at pt 36 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84063 # 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 -2.789430 -1.115799 -0.402624 2 6 0 -1.589288 -1.547768 0.166607 3 6 0 -0.621171 -0.606757 0.546052 4 6 0 -0.902243 0.770776 0.422397 5 6 0 -2.131823 1.196428 -0.092111 6 6 0 -3.061809 0.251350 -0.534108 7 1 0 -3.515585 -1.848592 -0.753202 8 1 0 -1.391005 -2.611586 0.279665 9 1 0 -2.346436 2.259857 -0.187757 10 1 0 -3.995276 0.578313 -0.988766 11 8 0 1.265722 1.334280 -0.343757 12 16 0 1.816532 -0.257834 -0.481978 13 8 0 3.187103 -0.570455 -0.102391 14 6 0 0.261872 1.699414 0.624721 15 1 0 0.046060 2.753797 0.365212 16 1 0 0.690910 1.656896 1.641493 17 6 0 0.769815 -0.987886 0.883321 18 1 0 1.102476 -0.605735 1.864972 19 1 0 0.943185 -2.074729 0.928609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420838 1.402401 0.000000 4 C 2.793081 2.431688 1.411342 0.000000 5 C 2.423893 2.809251 2.437375 1.399202 0.000000 6 C 1.400205 2.428198 2.803534 2.418353 1.397643 7 H 1.089583 2.155729 3.407029 3.882355 3.409397 8 H 2.158355 1.088029 2.164012 3.420473 3.897179 9 H 3.411373 3.898315 3.425272 2.162255 1.089077 10 H 2.160472 3.412314 3.891611 3.405184 2.158359 11 O 4.738208 4.088735 2.849518 2.367404 3.409639 12 S 4.685860 3.699216 2.668518 3.044284 4.225681 13 O 6.008867 4.882766 3.863256 4.335556 5.604726 14 C 4.276833 3.765747 2.470703 1.502819 2.548846 15 H 4.858328 4.606220 3.430921 2.198845 2.716195 16 H 4.896838 4.200531 2.836489 2.193067 3.344434 17 C 3.786588 2.528342 1.481167 2.470045 3.760612 18 H 4.533111 3.319256 2.170371 2.827490 4.187918 19 H 4.077272 2.696619 2.179106 3.429103 4.604130 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413242 2.482502 0.000000 9 H 2.160051 4.308828 4.986211 0.000000 10 H 1.088568 2.485048 4.308899 2.487545 0.000000 11 O 4.465030 5.758404 4.797574 3.732119 5.354028 12 S 4.905119 5.570955 4.050746 4.873975 5.893478 13 O 6.317487 6.854430 5.027052 6.215947 7.327475 14 C 3.806130 5.362481 4.629880 2.788815 4.688658 15 H 4.090216 5.926057 5.555161 2.504753 4.785225 16 H 4.559792 5.976422 4.940535 3.596553 5.481053 17 C 4.269210 4.667299 2.769467 4.626669 5.353857 18 H 4.881746 5.452157 3.571286 4.931562 5.960945 19 H 4.856970 4.770771 2.481489 5.554864 5.924808 11 12 13 14 15 11 O 0.000000 12 S 1.690362 0.000000 13 O 2.716243 1.456119 0.000000 14 C 1.441869 2.733600 3.773323 0.000000 15 H 2.001310 3.594749 4.597331 1.107088 0.000000 16 H 2.091820 3.072840 3.772691 1.104404 1.802198 17 C 2.672845 1.868859 2.643701 2.747082 3.846096 18 H 2.944281 2.477717 2.866605 2.749281 3.827760 19 H 3.652983 2.460405 2.891533 3.847166 4.943370 16 17 18 19 16 H 0.000000 17 C 2.752439 0.000000 18 H 2.310590 1.104690 0.000000 19 H 3.807475 1.101515 1.749312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958464 0.7332154 0.6077293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0416755937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704729694403E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133896 -0.000057915 0.002267151 2 6 0.000161335 -0.000501249 -0.000869668 3 6 0.001016711 -0.000612786 -0.003787530 4 6 0.001969837 -0.000342641 -0.003683676 5 6 0.000810059 -0.000091302 -0.000132256 6 6 -0.000646942 -0.000007646 0.002575161 7 1 -0.000211096 0.000029494 0.000418469 8 1 -0.000020316 -0.000040014 -0.000018382 9 1 0.000037292 -0.000009647 0.000084376 10 1 -0.000142561 0.000023395 0.000448061 11 8 0.005155350 0.002449808 0.002322850 12 16 -0.005947172 -0.005310453 0.001363433 13 8 -0.001553303 0.006613974 0.003407807 14 6 0.000907806 0.000748644 -0.001822989 15 1 0.000018016 0.000036809 -0.000212548 16 1 -0.000178170 0.000137759 -0.000059141 17 6 -0.000023966 -0.002432705 -0.001972757 18 1 -0.000137675 -0.000400218 -0.000059405 19 1 -0.000081310 -0.000233305 -0.000268955 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613974 RMS 0.001987147 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003178157 at pt 36 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 = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10918 # 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 -2.793742 -1.115923 -0.395278 2 6 0 -1.589278 -1.549429 0.163555 3 6 0 -0.618582 -0.608826 0.534787 4 6 0 -0.896200 0.769520 0.410871 5 6 0 -2.129287 1.196121 -0.092975 6 6 0 -3.064409 0.251373 -0.525519 7 1 0 -3.524901 -1.847750 -0.737376 8 1 0 -1.391988 -2.613308 0.277764 9 1 0 -2.344661 2.259647 -0.185972 10 1 0 -4.001929 0.579535 -0.971076 11 8 0 1.278510 1.339441 -0.338111 12 16 0 1.810218 -0.263655 -0.480889 13 8 0 3.183997 -0.554265 -0.094038 14 6 0 0.264808 1.701260 0.618727 15 1 0 0.047227 2.754837 0.356372 16 1 0 0.684503 1.661810 1.639843 17 6 0 0.768995 -0.995821 0.877531 18 1 0 1.097361 -0.620272 1.863496 19 1 0 0.939381 -2.083742 0.919020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419399 1.401713 0.000000 4 C 2.793821 2.432910 1.411476 0.000000 5 C 2.424548 2.809887 2.436011 1.398696 0.000000 6 C 1.399900 2.427699 2.801118 2.417939 1.397889 7 H 1.089585 2.155762 3.405881 3.883123 3.410006 8 H 2.158718 1.088029 2.163832 3.421557 3.897796 9 H 3.411738 3.898953 3.424468 2.162114 1.089092 10 H 2.160054 3.411855 3.889326 3.404617 2.158246 11 O 4.755557 4.101396 2.855985 2.369631 3.419608 12 S 4.682962 3.691219 2.655147 3.031070 4.219138 13 O 6.011619 4.882710 3.854607 4.319184 5.594179 14 C 4.280124 3.769854 2.474656 1.503092 2.548211 15 H 4.859925 4.608909 3.433564 2.198752 2.714539 16 H 4.894457 4.202566 2.841648 2.192071 3.337205 17 C 3.785177 2.525410 1.480746 2.471250 3.761188 18 H 4.526413 3.312274 2.170267 2.831242 4.187878 19 H 4.074342 2.692645 2.179510 3.430552 4.604168 6 7 8 9 10 6 C 0.000000 7 H 2.159457 0.000000 8 H 3.413013 2.483125 0.000000 9 H 2.160207 4.309028 4.986816 0.000000 10 H 1.088648 2.484730 4.308786 2.487107 0.000000 11 O 4.481067 5.778439 4.809895 3.741296 5.372256 12 S 4.901962 5.571233 4.043581 4.870015 5.893411 13 O 6.314887 6.862674 5.031653 6.204241 7.327497 14 C 3.807251 5.366227 4.634300 2.787233 4.689433 15 H 4.089907 5.927916 5.558283 2.502094 4.784320 16 H 4.553291 5.973882 4.944058 3.587038 5.472737 17 C 4.268375 4.665968 2.765110 4.628603 5.353579 18 H 4.877241 5.443946 3.561404 4.933738 5.956265 19 H 4.854873 4.767511 2.475264 5.556165 5.923010 11 12 13 14 15 11 O 0.000000 12 S 1.694997 0.000000 13 O 2.697512 1.456495 0.000000 14 C 1.440154 2.730996 3.757272 0.000000 15 H 2.000428 3.594502 4.581741 1.107338 0.000000 16 H 2.090232 3.077687 3.763615 1.104707 1.802256 17 C 2.681574 1.861590 2.640294 2.755981 3.854867 18 H 2.953026 2.476183 2.861878 2.762627 3.842600 19 H 3.662454 2.455773 2.898945 3.856355 4.952208 16 17 18 19 16 H 0.000000 17 C 2.766091 0.000000 18 H 2.329887 1.104983 0.000000 19 H 3.822788 1.101964 1.748925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002962 0.7344066 0.6075930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901502486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714005329395E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321600 -0.000035859 0.002022404 2 6 -0.000173719 -0.000431275 -0.000896067 3 6 0.000507614 -0.000609771 -0.002848555 4 6 0.001526627 -0.000365528 -0.003053882 5 6 0.000661420 -0.000127177 -0.000347453 6 6 -0.000834052 0.000056087 0.002409951 7 1 -0.000208504 0.000034988 0.000369958 8 1 -0.000029410 -0.000037960 -0.000067606 9 1 0.000052543 -0.000008858 0.000011243 10 1 -0.000143714 0.000030362 0.000429190 11 8 0.004677586 0.001582844 0.002082617 12 16 -0.003777894 -0.003818560 0.000513173 13 8 -0.001048163 0.005939090 0.003013678 14 6 0.000814290 0.000364847 -0.001664296 15 1 0.000036176 0.000005296 -0.000207420 16 1 -0.000152145 0.000099889 -0.000066724 17 6 -0.000368286 -0.002160005 -0.001442146 18 1 -0.000123031 -0.000321478 -0.000050015 19 1 -0.000095739 -0.000196930 -0.000208052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939090 RMS 0.001616278 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003646284 at pt 36 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.37800 # 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 -2.799471 -1.115901 -0.387464 2 6 0 -1.590479 -1.551110 0.160084 3 6 0 -0.617165 -0.611283 0.524527 4 6 0 -0.890714 0.767907 0.399517 5 6 0 -2.126870 1.195675 -0.094651 6 6 0 -3.068135 0.251687 -0.516086 7 1 0 -3.535814 -1.846521 -0.720892 8 1 0 -1.393784 -2.615154 0.273912 9 1 0 -2.341925 2.259377 -0.186721 10 1 0 -4.009962 0.581398 -0.951477 11 8 0 1.291900 1.343310 -0.332241 12 16 0 1.805672 -0.268629 -0.480420 13 8 0 3.181841 -0.537266 -0.085296 14 6 0 0.267778 1.702104 0.612308 15 1 0 0.049061 2.754825 0.346462 16 1 0 0.677985 1.665935 1.637732 17 6 0 0.767235 -1.003883 0.872042 18 1 0 1.091980 -0.634125 1.861610 19 1 0 0.934864 -2.092633 0.909720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.418435 1.401226 0.000000 4 C 2.794893 2.434099 1.411602 0.000000 5 C 2.425184 2.810238 2.434685 1.398310 0.000000 6 C 1.399650 2.427087 2.799080 2.417846 1.398106 7 H 1.089579 2.155857 3.405202 3.884213 3.410610 8 H 2.158966 1.088042 2.163664 3.422566 3.898162 9 H 3.412060 3.899328 3.423647 2.161984 1.089122 10 H 2.159681 3.411313 3.887435 3.404362 2.158129 11 O 4.773896 4.114384 2.863392 2.372838 3.430195 12 S 4.683359 3.686305 2.645273 3.019800 4.214012 13 O 6.016827 4.884989 3.848351 4.303977 5.584406 14 C 4.283540 3.773729 2.478425 1.503365 2.547666 15 H 4.861615 4.611280 3.436022 2.198598 2.712970 16 H 4.892110 4.204611 2.846465 2.190992 3.330092 17 C 3.784217 2.522926 1.480360 2.472108 3.761436 18 H 4.520380 3.306303 2.170136 2.834517 4.187615 19 H 4.072094 2.689342 2.179809 3.431578 4.603906 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412671 2.483692 0.000000 9 H 2.160251 4.309190 4.987204 0.000000 10 H 1.088720 2.484508 4.308586 2.486526 0.000000 11 O 4.498372 5.799388 4.821800 3.750339 5.392004 12 S 4.901632 5.574858 4.038776 4.866173 5.896273 13 O 6.314287 6.873501 5.038153 6.192212 7.329646 14 C 3.808583 5.370054 4.638320 2.785597 4.690466 15 H 4.089817 5.929837 5.560911 2.499313 4.783733 16 H 4.546697 5.971312 4.947722 3.577801 5.464163 17 C 4.267719 4.665160 2.761151 4.629982 5.353499 18 H 4.872850 5.436516 3.553067 4.935557 5.951535 19 H 4.853119 4.765127 2.469794 5.556935 5.921638 11 12 13 14 15 11 O 0.000000 12 S 1.698313 0.000000 13 O 2.677578 1.456753 0.000000 14 C 1.438657 2.728179 3.740748 0.000000 15 H 1.999416 3.593145 4.564931 1.107580 0.000000 16 H 2.088486 3.082334 3.753960 1.105021 1.802389 17 C 2.689775 1.856907 2.639043 2.763926 3.862629 18 H 2.960270 2.475489 2.857856 2.774532 3.855948 19 H 3.670919 2.453117 2.908285 3.864387 4.959814 16 17 18 19 16 H 0.000000 17 C 2.778881 0.000000 18 H 2.347720 1.105181 0.000000 19 H 3.837033 1.102222 1.748721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058066 0.7349305 0.6071122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135457129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721816664742E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428938 0.000023021 0.001821018 2 6 -0.000438360 -0.000357116 -0.000813140 3 6 0.000194127 -0.000606816 -0.002234524 4 6 0.001141210 -0.000399478 -0.002536155 5 6 0.000504165 -0.000143525 -0.000460591 6 6 -0.000951820 0.000133430 0.002201607 7 1 -0.000200518 0.000040659 0.000326607 8 1 -0.000045961 -0.000033745 -0.000086207 9 1 0.000059547 -0.000007870 -0.000034940 10 1 -0.000135700 0.000037853 0.000396623 11 8 0.003996356 0.000964344 0.001789747 12 16 -0.002054047 -0.002741469 0.000213098 13 8 -0.000572545 0.005166645 0.002641170 14 6 0.000667862 0.000087678 -0.001484387 15 1 0.000039311 -0.000016295 -0.000188986 16 1 -0.000132450 0.000067646 -0.000069997 17 6 -0.000447229 -0.001798214 -0.001250113 18 1 -0.000107710 -0.000257050 -0.000052523 19 1 -0.000087301 -0.000159697 -0.000178306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166645 RMS 0.001324379 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004424542 at pt 72 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.64692 # 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 -2.806596 -1.115574 -0.379063 2 6 0 -1.592964 -1.552749 0.156518 3 6 0 -0.616638 -0.614137 0.514723 4 6 0 -0.885921 0.765874 0.388305 5 6 0 -2.124747 1.195151 -0.096947 6 6 0 -3.072966 0.252406 -0.506000 7 1 0 -3.548285 -1.844788 -0.703579 8 1 0 -1.396854 -2.617066 0.268967 9 1 0 -2.338493 2.259121 -0.189467 10 1 0 -4.019146 0.584007 -0.930527 11 8 0 1.305119 1.346014 -0.326423 12 16 0 1.803089 -0.272818 -0.480159 13 8 0 3.180911 -0.520022 -0.076181 14 6 0 0.270491 1.702018 0.605609 15 1 0 0.051092 2.753880 0.336004 16 1 0 0.671232 1.669151 1.635218 17 6 0 0.765067 -1.011763 0.866103 18 1 0 1.086359 -0.647383 1.858985 19 1 0 0.930228 -2.101174 0.899890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400898 0.000000 4 C 2.796014 2.435086 1.411709 0.000000 5 C 2.425687 2.810336 2.433527 1.398012 0.000000 6 C 1.399441 2.426504 2.797556 2.417974 1.398289 7 H 1.089572 2.156000 3.404896 3.885351 3.411113 8 H 2.159119 1.088060 2.163529 3.423386 3.898296 9 H 3.412277 3.899471 3.422905 2.161845 1.089165 10 H 2.159390 3.410829 3.886046 3.404335 2.158032 11 O 4.792535 4.127341 2.871040 2.376564 3.440843 12 S 4.687180 3.684665 2.638440 3.010628 4.210662 13 O 6.024671 4.889842 3.844400 4.290501 5.576043 14 C 4.286825 3.777254 2.481900 1.503620 2.547089 15 H 4.863165 4.613262 3.438218 2.198385 2.711339 16 H 4.889510 4.206397 2.850881 2.189846 3.323036 17 C 3.783913 2.521207 1.480096 2.472659 3.761510 18 H 4.514771 3.301038 2.169872 2.837266 4.187099 19 H 4.070748 2.686982 2.180007 3.432212 4.603511 6 7 8 9 10 6 C 0.000000 7 H 2.159442 0.000000 8 H 3.412300 2.484132 0.000000 9 H 2.160220 4.309290 4.987388 0.000000 10 H 1.088779 2.484404 4.308372 2.485915 0.000000 11 O 4.516177 5.820567 4.833337 3.758781 5.412338 12 S 4.904329 5.581954 4.036870 4.862912 5.902152 13 O 6.316041 6.886996 5.047044 6.180638 7.334140 14 C 3.809955 5.373719 4.641966 2.783758 4.691551 15 H 4.089754 5.931610 5.563102 2.496202 4.783230 16 H 4.539934 5.968422 4.951290 3.568751 5.455294 17 C 4.267469 4.665066 2.758165 4.630874 5.353789 18 H 4.868548 5.429589 3.546005 4.936955 5.946754 19 H 4.851952 4.763815 2.465668 5.557285 5.920890 11 12 13 14 15 11 O 0.000000 12 S 1.700654 0.000000 13 O 2.657688 1.456950 0.000000 14 C 1.437316 2.725385 3.724627 0.000000 15 H 1.998370 3.591172 4.547977 1.107807 0.000000 16 H 2.086688 3.086611 3.744310 1.105337 1.802544 17 C 2.696828 1.853632 2.639320 2.770752 3.869215 18 H 2.966057 2.474994 2.854512 2.785009 3.867795 19 H 3.677974 2.451389 2.918618 3.871192 4.966125 16 17 18 19 16 H 0.000000 17 C 2.790635 0.000000 18 H 2.364050 1.105358 0.000000 19 H 3.850083 1.102378 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126085 0.7347782 0.6062590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1144225927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728406416715E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-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 -0.001459165 0.000088516 0.001664154 2 6 -0.000619148 -0.000282490 -0.000681273 3 6 0.000017059 -0.000587508 -0.001852078 4 6 0.000817681 -0.000416522 -0.002120868 5 6 0.000342174 -0.000139826 -0.000487945 6 6 -0.000998900 0.000203593 0.001965658 7 1 -0.000188559 0.000045869 0.000293605 8 1 -0.000062338 -0.000027948 -0.000083778 9 1 0.000057167 -0.000007429 -0.000055762 10 1 -0.000121897 0.000043016 0.000355401 11 8 0.003231287 0.000540442 0.001465978 12 16 -0.000674892 -0.001920086 0.000150427 13 8 -0.000162705 0.004348832 0.002328339 14 6 0.000494297 -0.000089969 -0.001294120 15 1 0.000033940 -0.000028605 -0.000164062 16 1 -0.000116948 0.000041751 -0.000069609 17 6 -0.000420636 -0.001473037 -0.001191144 18 1 -0.000095468 -0.000210197 -0.000058098 19 1 -0.000072948 -0.000128401 -0.000164827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348832 RMS 0.001090365 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005365154 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91583 # 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 -2.815014 -1.114850 -0.369941 2 6 0 -1.596692 -1.554284 0.153101 3 6 0 -0.616748 -0.617325 0.504886 4 6 0 -0.881921 0.763449 0.377192 5 6 0 -2.123113 1.194622 -0.099612 6 6 0 -3.078804 0.253579 -0.495463 7 1 0 -3.562241 -1.842504 -0.685107 8 1 0 -1.401419 -2.618964 0.263716 9 1 0 -2.334797 2.258939 -0.193436 10 1 0 -4.029215 0.587338 -0.908803 11 8 0 1.317476 1.347704 -0.320975 12 16 0 1.802663 -0.276193 -0.479878 13 8 0 3.181377 -0.503151 -0.066580 14 6 0 0.272693 1.701139 0.598768 15 1 0 0.052949 2.752189 0.325449 16 1 0 0.664184 1.671391 1.632347 17 6 0 0.762773 -1.019412 0.859254 18 1 0 1.080449 -0.660420 1.855458 19 1 0 0.925713 -2.109386 0.888838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796974 2.435774 1.411793 0.000000 5 C 2.425998 2.810243 2.432634 1.397787 0.000000 6 C 1.399264 2.426038 2.796586 2.418219 1.398430 7 H 1.089568 2.156165 3.404861 3.886333 3.411456 8 H 2.159197 1.088077 2.163431 3.423956 3.898242 9 H 3.412362 3.899430 3.422315 2.161702 1.089212 10 H 2.159190 3.410477 3.885185 3.404447 2.157965 11 O 4.810826 4.139886 2.878299 2.380365 3.451099 12 S 4.694504 3.686433 2.634327 3.003734 4.209467 13 O 6.035140 4.897253 3.842573 4.279206 5.569663 14 C 4.289770 3.780343 2.484993 1.503826 2.546405 15 H 4.864440 4.614838 3.440104 2.198124 2.709601 16 H 4.886422 4.207696 2.854851 2.188656 3.316024 17 C 3.784255 2.520281 1.479976 2.473054 3.761610 18 H 4.509273 3.296073 2.169420 2.839643 4.186442 19 H 4.070217 2.685512 2.180103 3.432565 4.603134 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411961 2.484413 0.000000 9 H 2.160146 4.309314 4.987396 0.000000 10 H 1.088819 2.484399 4.308188 2.485367 0.000000 11 O 4.533743 5.841374 4.844452 3.766393 5.432384 12 S 4.910154 5.592641 4.038273 4.860814 5.911046 13 O 6.320320 6.903103 5.058437 6.170366 7.341059 14 C 3.811207 5.377031 4.645234 2.781678 4.692519 15 H 4.089600 5.933130 5.564916 2.492764 4.782680 16 H 4.532960 5.964958 4.954495 3.559857 5.446156 17 C 4.267725 4.665648 2.756258 4.631488 5.354514 18 H 4.864320 5.422764 3.539663 4.938070 5.941945 19 H 4.851397 4.763430 2.462924 5.557383 5.920739 11 12 13 14 15 11 O 0.000000 12 S 1.702263 0.000000 13 O 2.639036 1.457113 0.000000 14 C 1.436111 2.722889 3.709721 0.000000 15 H 1.997365 3.589031 4.531886 1.108016 0.000000 16 H 2.084953 3.090422 3.735137 1.105637 1.802697 17 C 2.702568 1.851221 2.640708 2.776586 3.874761 18 H 2.970792 2.474473 2.851817 2.794405 3.878478 19 H 3.683557 2.450105 2.929306 3.876941 4.971321 16 17 18 19 16 H 0.000000 17 C 2.801395 0.000000 18 H 2.379160 1.105539 0.000000 19 H 3.862056 1.102482 1.748657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206723 0.7339628 0.6050183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929653447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733979546901E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426344 0.000140639 0.001536669 2 6 -0.000722005 -0.000211626 -0.000540760 3 6 -0.000076389 -0.000548619 -0.001606324 4 6 0.000554721 -0.000408801 -0.001783971 5 6 0.000188002 -0.000124089 -0.000453813 6 6 -0.000990804 0.000252815 0.001726472 7 1 -0.000172858 0.000049932 0.000268649 8 1 -0.000073938 -0.000021755 -0.000071145 9 1 0.000048148 -0.000007192 -0.000058655 10 1 -0.000105960 0.000045097 0.000310963 11 8 0.002485463 0.000262546 0.001130108 12 16 0.000391642 -0.001269236 0.000170396 13 8 0.000157767 0.003539305 0.002095517 14 6 0.000325479 -0.000191633 -0.001110642 15 1 0.000025440 -0.000033728 -0.000137863 16 1 -0.000103119 0.000021729 -0.000066617 17 6 -0.000360341 -0.001212778 -0.001183545 18 1 -0.000085612 -0.000179079 -0.000064337 19 1 -0.000059293 -0.000103525 -0.000161102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539305 RMS 0.000908926 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376246 at pt 36 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.18468 # 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 -2.824504 -1.113722 -0.360064 2 6 0 -1.601510 -1.555656 0.150002 3 6 0 -0.617302 -0.620719 0.494750 4 6 0 -0.878786 0.760738 0.366238 5 6 0 -2.122141 1.194152 -0.102354 6 6 0 -3.085482 0.255181 -0.484677 7 1 0 -3.577427 -1.839715 -0.665348 8 1 0 -1.407417 -2.620763 0.258718 9 1 0 -2.331300 2.258865 -0.197844 10 1 0 -4.039874 0.591258 -0.886875 11 8 0 1.328410 1.348554 -0.316267 12 16 0 1.804480 -0.278679 -0.479478 13 8 0 3.183244 -0.487319 -0.056293 14 6 0 0.274230 1.699633 0.591917 15 1 0 0.054399 2.749967 0.315185 16 1 0 0.656953 1.672624 1.629139 17 6 0 0.760509 -1.026844 0.851209 18 1 0 1.074293 -0.673660 1.850931 19 1 0 0.921402 -2.117325 0.875964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417747 1.400580 0.000000 4 C 2.797666 2.436138 1.411847 0.000000 5 C 2.426111 2.810016 2.432043 1.397627 0.000000 6 C 1.399119 2.425721 2.796139 2.418503 1.398522 7 H 1.089567 2.156324 3.405014 3.887054 3.411623 8 H 2.159213 1.088092 2.163370 3.424261 3.898049 9 H 3.412318 3.899252 3.421912 2.161567 1.089256 10 H 2.159077 3.410275 3.884814 3.404629 2.157928 11 O 4.828190 4.151659 2.884715 2.383915 3.460622 12 S 4.705215 3.691569 2.632706 2.999256 4.210678 13 O 6.047949 4.906910 3.842602 4.270394 5.565661 14 C 4.292247 3.782935 2.487630 1.503962 2.545608 15 H 4.865402 4.616027 3.441649 2.197833 2.707808 16 H 4.882745 4.208360 2.858319 2.187453 3.309135 17 C 3.785108 2.520013 1.479987 2.473445 3.761885 18 H 4.503640 3.291048 2.168761 2.841888 4.185838 19 H 4.070233 2.684693 2.180083 3.432745 4.602841 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411685 2.484528 0.000000 9 H 2.160050 4.309264 4.987262 0.000000 10 H 1.088841 2.484464 4.308051 2.484936 0.000000 11 O 4.550414 5.861242 4.854981 3.773084 5.451382 12 S 4.919021 5.606809 4.043090 4.860362 5.922773 13 O 6.327065 6.921459 5.071980 6.162123 7.350281 14 C 3.812239 5.379866 4.648094 2.779433 4.693274 15 H 4.089326 5.934373 5.566402 2.489164 4.782055 16 H 4.525836 5.960803 4.957101 3.551225 5.436899 17 C 4.268469 4.666732 2.755272 4.632027 5.355639 18 H 4.860200 5.415703 3.533445 4.939154 5.937197 19 H 4.851314 4.763630 2.461268 5.557353 5.921004 11 12 13 14 15 11 O 0.000000 12 S 1.703282 0.000000 13 O 2.622676 1.457260 0.000000 14 C 1.435043 2.720894 3.696660 0.000000 15 H 1.996445 3.587056 4.517487 1.108201 0.000000 16 H 2.083382 3.093650 3.726685 1.105910 1.802836 17 C 2.707033 1.849420 2.642781 2.781613 3.879460 18 H 2.975009 2.473862 2.849545 2.803165 3.888434 19 H 3.687735 2.449014 2.939719 3.881840 4.975610 16 17 18 19 16 H 0.000000 17 C 2.811232 0.000000 18 H 2.393410 1.105733 0.000000 19 H 3.873102 1.102565 1.748744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297901 0.7325368 0.6034056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0496685332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738734764121E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346819 0.000170980 0.001421738 2 6 -0.000760178 -0.000149130 -0.000415483 3 6 -0.000123067 -0.000494940 -0.001430894 4 6 0.000350129 -0.000380060 -0.001503904 5 6 0.000055209 -0.000104524 -0.000382505 6 6 -0.000947008 0.000276294 0.001507469 7 1 -0.000154191 0.000052222 0.000247464 8 1 -0.000079152 -0.000015980 -0.000056235 9 1 0.000036205 -0.000006738 -0.000051518 10 1 -0.000090972 0.000044421 0.000268396 11 8 0.001833068 0.000092333 0.000800723 12 16 0.001158069 -0.000754631 0.000198025 13 8 0.000376519 0.002792241 0.001947556 14 6 0.000185288 -0.000240865 -0.000947990 15 1 0.000017068 -0.000033944 -0.000113683 16 1 -0.000089148 0.000006906 -0.000061878 17 6 -0.000296144 -0.001011476 -0.001193463 18 1 -0.000076699 -0.000159625 -0.000070957 19 1 -0.000048179 -0.000083486 -0.000162861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792241 RMS 0.000776618 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007327581 at pt 36 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45350 # 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 -2.834714 -1.112262 -0.349569 2 6 0 -1.607146 -1.556827 0.147298 3 6 0 -0.618161 -0.624158 0.484285 4 6 0 -0.876516 0.757893 0.355607 5 6 0 -2.121925 1.193774 -0.104882 6 6 0 -3.092772 0.257113 -0.473820 7 1 0 -3.593363 -1.836554 -0.644544 8 1 0 -1.414521 -2.622392 0.254256 9 1 0 -2.328372 2.258905 -0.202025 10 1 0 -4.050818 0.595554 -0.865219 11 8 0 1.337581 1.348760 -0.312666 12 16 0 1.808416 -0.280228 -0.478968 13 8 0 3.186303 -0.473104 -0.045090 14 6 0 0.275092 1.697677 0.585158 15 1 0 0.055357 2.747429 0.305517 16 1 0 0.649829 1.672878 1.625597 17 6 0 0.758362 -1.034045 0.841854 18 1 0 1.068056 -0.687402 1.845360 19 1 0 0.917322 -2.125008 0.860902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417988 1.400544 0.000000 4 C 2.798087 2.436215 1.411868 0.000000 5 C 2.426055 2.809698 2.431728 1.397528 0.000000 6 C 1.399007 2.425541 2.796122 2.418785 1.398568 7 H 1.089567 2.156459 3.405288 3.887507 3.411635 8 H 2.159177 1.088105 2.163341 3.424332 3.897759 9 H 3.412172 3.898975 3.421680 2.161452 1.089294 10 H 2.159037 3.410201 3.884841 3.404844 2.157918 11 O 4.844176 4.162382 2.890063 2.387036 3.469204 12 S 4.718865 3.699727 2.633329 2.997178 4.214286 13 O 6.062498 4.918193 3.844086 4.264084 5.564112 14 C 4.294225 3.785015 2.489777 1.504024 2.544752 15 H 4.866093 4.616879 3.442845 2.197533 2.706072 16 H 4.878558 4.208361 2.861252 2.186276 3.302532 17 C 3.786265 2.520186 1.480094 2.473925 3.762385 18 H 4.497759 3.285730 2.167914 2.844223 4.185480 19 H 4.070463 2.684213 2.179931 3.432827 4.602616 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411475 2.484498 0.000000 9 H 2.159943 4.309154 4.987021 0.000000 10 H 1.088847 2.484575 4.307953 2.484630 0.000000 11 O 4.565708 5.879675 4.864722 3.778865 5.468773 12 S 4.930558 5.623947 4.051009 4.861781 5.936903 13 O 6.335914 6.941340 5.086907 6.156309 7.361424 14 C 3.813026 5.382183 4.650514 2.777168 4.693801 15 H 4.088980 5.935375 5.567598 2.485642 4.781408 16 H 4.518739 5.956033 4.958978 3.543065 5.427788 17 C 4.269580 4.668073 2.754911 4.632616 5.357042 18 H 4.856253 5.408234 3.526895 4.940469 5.932629 19 H 4.851477 4.764016 2.460265 5.557251 5.921433 11 12 13 14 15 11 O 0.000000 12 S 1.703803 0.000000 13 O 2.609321 1.457403 0.000000 14 C 1.434124 2.719477 3.685736 0.000000 15 H 1.995626 3.585435 4.505284 1.108361 0.000000 16 H 2.082046 3.096149 3.718888 1.106145 1.802961 17 C 2.710382 1.848087 2.645037 2.785991 3.883481 18 H 2.979207 2.473141 2.847225 2.811672 3.898043 19 H 3.690656 2.447961 2.949217 3.886053 4.979165 16 17 18 19 16 H 0.000000 17 C 2.820189 0.000000 18 H 2.407100 1.105937 0.000000 19 H 3.883329 1.102647 1.748882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396250 0.7306078 0.6014818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9871130608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742860028975E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237591 0.000180864 0.001308816 2 6 -0.000749561 -0.000098573 -0.000317370 3 6 -0.000144292 -0.000434590 -0.001289500 4 6 0.000200382 -0.000339010 -0.001268504 5 6 -0.000047086 -0.000085688 -0.000293554 6 6 -0.000883736 0.000277295 0.001323415 7 1 -0.000134396 0.000052346 0.000226940 8 1 -0.000078573 -0.000011114 -0.000043477 9 1 0.000024356 -0.000005894 -0.000040059 10 1 -0.000078512 0.000041806 0.000231361 11 8 0.001310740 -0.000003913 0.000495656 12 16 0.001650494 -0.000363861 0.000203729 13 8 0.000494102 0.002152824 0.001872161 14 6 0.000084827 -0.000256559 -0.000814088 15 1 0.000010335 -0.000031311 -0.000093213 16 1 -0.000074556 -0.000003440 -0.000056221 17 6 -0.000239200 -0.000857078 -0.001202230 18 1 -0.000068001 -0.000147383 -0.000077592 19 1 -0.000039733 -0.000066719 -0.000166271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152824 RMS 0.000684906 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008104533 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72233 # 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 -2.845231 -1.110582 -0.338715 2 6 0 -1.613264 -1.557789 0.144963 3 6 0 -0.619220 -0.627493 0.473622 4 6 0 -0.875025 0.755067 0.345491 5 6 0 -2.122444 1.193497 -0.106943 6 6 0 -3.100409 0.259247 -0.462999 7 1 0 -3.609462 -1.833186 -0.623225 8 1 0 -1.422259 -2.623813 0.250340 9 1 0 -2.326225 2.259044 -0.205481 10 1 0 -4.061772 0.600003 -0.844107 11 8 0 1.344921 1.348515 -0.310442 12 16 0 1.814120 -0.280885 -0.478419 13 8 0 3.190165 -0.460803 -0.032777 14 6 0 0.275399 1.695443 0.578546 15 1 0 0.055869 2.744767 0.296609 16 1 0 0.643183 1.672262 1.621707 17 6 0 0.756375 -1.040990 0.831259 18 1 0 1.061966 -0.701749 1.838778 19 1 0 0.913480 -2.132413 0.843632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418345 1.400568 0.000000 4 C 2.798302 2.436085 1.411852 0.000000 5 C 2.425885 2.809323 2.431613 1.397487 0.000000 6 C 1.398925 2.425456 2.796402 2.419055 1.398576 7 H 1.089565 2.156562 3.405630 3.887751 3.411536 8 H 2.159098 1.088115 2.163336 3.424230 3.897405 9 H 3.411964 3.898633 3.421570 2.161364 1.089324 10 H 2.159049 3.410208 3.885141 3.405076 2.157925 11 O 4.858531 4.171912 2.894341 2.389683 3.476789 12 S 4.734708 3.710263 2.635841 2.997253 4.219992 13 O 6.077978 4.930305 3.846510 4.259953 5.564712 14 C 4.295751 3.786630 2.491462 1.504027 2.543914 15 H 4.866593 4.617466 3.443721 2.197239 2.704504 16 H 4.874065 4.207798 2.863675 2.185162 3.296383 17 C 3.787512 2.520570 1.480252 2.474522 3.763077 18 H 4.491638 3.280042 2.166923 2.846780 4.185482 19 H 4.070626 2.683798 2.179647 3.432847 4.602402 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411315 2.484363 0.000000 9 H 2.159830 4.309009 4.986704 0.000000 10 H 1.088842 2.484710 4.307880 2.484428 0.000000 11 O 4.579381 5.896351 4.873515 3.783833 5.484286 12 S 4.944145 5.643212 4.061348 4.864996 5.952797 13 O 6.346249 6.961824 5.102277 6.152882 7.373884 14 C 3.813602 5.384016 4.652498 2.775030 4.694144 15 H 4.088631 5.936194 5.568541 2.482417 4.780817 16 H 4.511884 5.950872 4.960138 3.535578 5.419095 17 C 4.270890 4.669436 2.754858 4.633300 5.358568 18 H 4.852531 5.400357 3.519779 4.942179 5.928333 19 H 4.851662 4.764264 2.459502 5.557088 5.921799 11 12 13 14 15 11 O 0.000000 12 S 1.703910 0.000000 13 O 2.599164 1.457555 0.000000 14 C 1.433365 2.718586 3.676816 0.000000 15 H 1.994914 3.584227 4.495329 1.108495 0.000000 16 H 2.080973 3.097807 3.711388 1.106340 1.803078 17 C 2.712858 1.847116 2.646981 2.789850 3.886967 18 H 2.983754 2.472299 2.844293 2.820178 3.907555 19 H 3.692545 2.446861 2.957308 3.889717 4.982129 16 17 18 19 16 H 0.000000 17 C 2.828313 0.000000 18 H 2.420419 1.106149 0.000000 19 H 3.892816 1.102742 1.749047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497995 0.7283291 0.5993450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9102850679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746513485274E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-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 -0.001114495 0.000177003 0.001194981 2 6 -0.000706688 -0.000061028 -0.000249442 3 6 -0.000150593 -0.000375202 -0.001166830 4 6 0.000098312 -0.000294391 -0.001071588 5 6 -0.000116929 -0.000068900 -0.000200405 6 6 -0.000812068 0.000263958 0.001177810 7 1 -0.000115528 0.000050380 0.000205974 8 1 -0.000073958 -0.000007379 -0.000034552 9 1 0.000014334 -0.000004713 -0.000027505 10 1 -0.000068575 0.000038188 0.000201422 11 8 0.000918677 -0.000055857 0.000227750 12 16 0.001919146 -0.000086698 0.000187057 13 8 0.000525073 0.001644800 0.001843941 14 6 0.000023119 -0.000252613 -0.000710277 15 1 0.000005621 -0.000027499 -0.000076918 16 1 -0.000059895 -0.000010113 -0.000050632 17 6 -0.000192471 -0.000738737 -0.001198951 18 1 -0.000059555 -0.000138812 -0.000083403 19 1 -0.000033528 -0.000052386 -0.000168432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919146 RMS 0.000621174 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008694069 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99125 # 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 -2.855684 -1.108787 -0.327793 2 6 0 -1.619544 -1.558560 0.142888 3 6 0 -0.620391 -0.630633 0.462926 4 6 0 -0.874154 0.752368 0.336023 5 6 0 -2.123585 1.193318 -0.108358 6 6 0 -3.108151 0.261474 -0.452243 7 1 0 -3.625212 -1.829750 -0.601979 8 1 0 -1.430169 -2.625029 0.246792 9 1 0 -2.324895 2.259266 -0.207892 10 1 0 -4.072534 0.604444 -0.823580 11 8 0 1.350574 1.347962 -0.309723 12 16 0 1.821125 -0.280791 -0.477904 13 8 0 3.194389 -0.450371 -0.019260 14 6 0 0.275344 1.693073 0.572078 15 1 0 0.056058 2.742113 0.288465 16 1 0 0.637341 1.670948 1.617451 17 6 0 0.754558 -1.047668 0.819630 18 1 0 1.056212 -0.716650 1.831301 19 1 0 0.909867 -2.139521 0.824430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418761 1.400636 0.000000 4 C 2.798394 2.435836 1.411804 0.000000 5 C 2.425655 2.808917 2.431616 1.397494 0.000000 6 C 1.398872 2.425419 2.796845 2.419315 1.398556 7 H 1.089559 2.156635 3.406003 3.887865 3.411375 8 H 2.158988 1.088124 2.163347 3.424022 3.897015 9 H 3.411728 3.898251 3.421526 2.161304 1.089347 10 H 2.159095 3.410251 3.885590 3.405319 2.157942 11 O 4.871196 4.180231 2.897676 2.391890 3.483425 12 S 4.751910 3.722402 2.639801 2.999070 4.227327 13 O 6.093610 4.942501 3.849356 4.257446 5.566911 14 C 4.296920 3.787865 2.492762 1.503993 2.543150 15 H 4.866975 4.617859 3.444333 2.196962 2.703161 16 H 4.869510 4.206851 2.865675 2.184140 3.290785 17 C 3.788689 2.520982 1.480419 2.475219 3.763893 18 H 4.485352 3.274022 2.165836 2.849593 4.185852 19 H 4.070553 2.683269 2.179247 3.432826 4.602145 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411184 2.484168 0.000000 9 H 2.159715 4.308849 4.986342 0.000000 10 H 1.088831 2.484855 4.307817 2.484300 0.000000 11 O 4.591405 5.911152 4.881281 3.788129 5.497906 12 S 4.959080 5.663678 4.073273 4.869730 5.969786 13 O 6.357374 6.982063 5.117271 6.151439 7.386997 14 C 3.814020 5.385446 4.654094 2.773116 4.694360 15 H 4.088329 5.936882 5.569275 2.479607 4.780329 16 H 4.505438 5.945597 4.960719 3.528858 5.411007 17 C 4.272241 4.670654 2.754859 4.634074 5.360078 18 H 4.849043 5.392177 3.512075 4.944316 5.924333 19 H 4.851716 4.764193 2.458689 5.556860 5.921959 11 12 13 14 15 11 O 0.000000 12 S 1.703684 0.000000 13 O 2.591914 1.457726 0.000000 14 C 1.432758 2.718094 3.669448 0.000000 15 H 1.994306 3.583396 4.487289 1.108606 0.000000 16 H 2.080150 3.098571 3.703689 1.106498 1.803188 17 C 2.714722 1.846418 2.648258 2.793311 3.890049 18 H 2.988855 2.471334 2.840296 2.828809 3.917102 19 H 3.693652 2.445679 2.963795 3.892952 4.984636 16 17 18 19 16 H 0.000000 17 C 2.835690 0.000000 18 H 2.433477 1.106367 0.000000 19 H 3.901645 1.102854 1.749219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599981 0.7258609 0.5971029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8253343826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749811579177E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989770 0.000166597 0.001081929 2 6 -0.000646592 -0.000034957 -0.000208781 3 6 -0.000147415 -0.000321528 -0.001057842 4 6 0.000033461 -0.000252198 -0.000907981 5 6 -0.000158647 -0.000054056 -0.000111120 6 6 -0.000738764 0.000244858 0.001065859 7 1 -0.000098829 0.000046905 0.000184860 8 1 -0.000067221 -0.000004726 -0.000029480 9 1 0.000006714 -0.000003364 -0.000015390 10 1 -0.000060386 0.000034351 0.000178293 11 8 0.000634249 -0.000085685 0.000001958 12 16 0.002026891 0.000092597 0.000160395 13 8 0.000493935 0.001267037 0.001835362 14 6 -0.000008093 -0.000238603 -0.000632789 15 1 0.000002717 -0.000023620 -0.000064497 16 1 -0.000046004 -0.000013971 -0.000045932 17 6 -0.000155462 -0.000647628 -0.001179309 18 1 -0.000051757 -0.000131752 -0.000087600 19 1 -0.000029025 -0.000040258 -0.000167935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026891 RMS 0.000573910 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 23 Maximum DWI gradient std dev = 0.009180799 at pt 36 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 = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26025 # 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 -2.865813 -1.106944 -0.317042 2 6 0 -1.625742 -1.559173 0.140922 3 6 0 -0.621606 -0.633543 0.452328 4 6 0 -0.873728 0.749848 0.327260 5 6 0 -2.125200 1.193234 -0.109020 6 6 0 -3.115819 0.263734 -0.441525 7 1 0 -3.640274 -1.826324 -0.581282 8 1 0 -1.437908 -2.626066 0.243342 9 1 0 -2.324303 2.259565 -0.209080 10 1 0 -4.082980 0.608803 -0.803532 11 8 0 1.354782 1.347177 -0.310523 12 16 0 1.828987 -0.280139 -0.477464 13 8 0 3.198597 -0.441507 -0.004551 14 6 0 0.275115 1.690662 0.565708 15 1 0 0.056060 2.739541 0.280973 16 1 0 0.632516 1.669127 1.612807 17 6 0 0.752901 -1.054100 0.807223 18 1 0 1.050886 -0.731987 1.823091 19 1 0 0.906452 -2.146333 0.803718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419195 1.400734 0.000000 4 C 2.798429 2.435534 1.411729 0.000000 5 C 2.425407 2.808500 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797352 2.419568 1.398519 7 H 1.089550 2.156684 3.406381 3.887916 3.411189 8 H 2.158859 1.088133 2.163371 3.423761 3.896612 9 H 3.411491 3.897851 3.421507 2.161267 1.089365 10 H 2.159157 3.410298 3.886093 3.405566 2.157964 11 O 4.882231 4.187386 2.900224 2.393706 3.489209 12 S 4.769747 3.735436 2.644770 3.002186 4.235820 13 O 6.108807 4.954250 3.852216 4.255968 5.570109 14 C 4.297822 3.788816 2.493770 1.503938 2.542480 15 H 4.867280 4.618118 3.444748 2.196708 2.702046 16 H 4.865100 4.205722 2.867372 2.183226 3.285751 17 C 3.789704 2.521309 1.480570 2.475988 3.764768 18 H 4.478983 3.267762 2.164697 2.852628 4.186532 19 H 4.070186 2.682548 2.178754 3.432772 4.601816 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411066 2.483950 0.000000 9 H 2.159599 4.308689 4.985958 0.000000 10 H 1.088817 2.485001 4.307753 2.484216 0.000000 11 O 4.601879 5.924104 4.888000 3.791888 5.509765 12 S 4.974755 5.684565 4.086017 4.875648 5.987311 13 O 6.368686 7.001464 5.131367 6.151427 7.400196 14 C 3.814325 5.386562 4.655374 2.771448 4.694489 15 H 4.088085 5.937465 5.569838 2.477228 4.779942 16 H 4.499492 5.940450 4.960925 3.522878 5.403599 17 C 4.273529 4.671645 2.754757 4.634915 5.361486 18 H 4.845759 5.383824 3.503889 4.946818 5.920595 19 H 4.851569 4.763753 2.457679 5.556571 5.921863 11 12 13 14 15 11 O 0.000000 12 S 1.703202 0.000000 13 O 2.587018 1.457916 0.000000 14 C 1.432286 2.717863 3.663071 0.000000 15 H 1.993797 3.582871 4.480640 1.108696 0.000000 16 H 2.079548 3.098454 3.695321 1.106624 1.803294 17 C 2.716201 1.845913 2.648712 2.796484 3.892845 18 H 2.994592 2.470255 2.835016 2.837615 3.926743 19 H 3.694204 2.444418 2.968781 3.895865 4.986802 16 17 18 19 16 H 0.000000 17 C 2.842433 0.000000 18 H 2.446345 1.106589 0.000000 19 H 3.909911 1.102979 1.749388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700141 0.7233353 0.5948466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7379162617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752832245018E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871256 0.000154748 0.000972433 2 6 -0.000580597 -0.000017441 -0.000189471 3 6 -0.000138403 -0.000275457 -0.000960784 4 6 -0.000005320 -0.000215205 -0.000772026 5 6 -0.000179220 -0.000040702 -0.000029750 6 6 -0.000667789 0.000225729 0.000979506 7 1 -0.000084600 0.000042710 0.000164328 8 1 -0.000059838 -0.000002922 -0.000027503 9 1 0.000001360 -0.000002032 -0.000004331 10 1 -0.000053248 0.000030788 0.000160682 11 8 0.000428899 -0.000106990 -0.000183345 12 16 0.002031505 0.000194326 0.000135813 13 8 0.000426786 0.001001298 0.001826115 14 6 -0.000018769 -0.000220651 -0.000575540 15 1 0.000001203 -0.000020226 -0.000055268 16 1 -0.000033471 -0.000015827 -0.000042432 17 6 -0.000126544 -0.000576696 -0.001143931 18 1 -0.000044954 -0.000125183 -0.000089857 19 1 -0.000025746 -0.000030267 -0.000164637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031505 RMS 0.000535636 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009660731 at pt 36 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 7.52934 # 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 -2.875468 -1.105085 -0.306633 2 6 0 -1.631707 -1.559657 0.138915 3 6 0 -0.622814 -0.636228 0.441904 4 6 0 -0.873598 0.747522 0.319205 5 6 0 -2.127145 1.193247 -0.108882 6 6 0 -3.123295 0.266005 -0.430800 7 1 0 -3.654471 -1.822938 -0.561461 8 1 0 -1.445269 -2.626957 0.239722 9 1 0 -2.324322 2.259947 -0.208966 10 1 0 -4.093049 0.613072 -0.783803 11 8 0 1.357782 1.346176 -0.312785 12 16 0 1.837358 -0.279129 -0.477097 13 8 0 3.202535 -0.433808 0.011254 14 6 0 0.274860 1.688265 0.559379 15 1 0 0.055991 2.737078 0.273976 16 1 0 0.628811 1.666970 1.607759 17 6 0 0.751384 -1.060322 0.794289 18 1 0 1.046001 -0.747636 1.814322 19 1 0 0.903197 -2.152871 0.781929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419625 1.400852 0.000000 4 C 2.798448 2.435222 1.411634 0.000000 5 C 2.425164 2.808085 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797863 2.419815 1.398472 7 H 1.089539 2.156715 3.406753 3.887942 3.411000 8 H 2.158719 1.088141 2.163403 3.423482 3.896208 9 H 3.411267 3.897449 3.421489 2.161248 1.089378 10 H 2.159226 3.410332 3.886597 3.405815 2.157985 11 O 4.891741 4.193440 2.902110 2.395173 3.494235 12 S 4.787691 3.748817 2.650383 3.006225 4.245085 13 O 6.123217 4.965252 3.854832 4.255024 5.573798 14 C 4.298529 3.789562 2.494572 1.503874 2.541898 15 H 4.867522 4.618278 3.445020 2.196477 2.701125 16 H 4.860983 4.204587 2.868885 2.182426 3.281244 17 C 3.790526 2.521501 1.480693 2.476806 3.765663 18 H 4.472599 3.261362 2.163536 2.855824 4.187433 19 H 4.069538 2.681624 2.178196 3.432695 4.601416 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410952 2.483730 0.000000 9 H 2.159485 4.308538 4.985567 0.000000 10 H 1.088802 2.485142 4.307682 2.484156 0.000000 11 O 4.610938 5.935302 4.893684 3.795213 5.520042 12 S 4.990730 5.705317 4.098996 4.882456 6.004982 13 O 6.379755 7.019702 5.144335 6.152313 7.413071 14 C 3.814543 5.387437 4.656411 2.770004 4.694551 15 H 4.087880 5.937948 5.570262 2.475232 4.779626 16 H 4.494076 5.935610 4.960961 3.517542 5.396872 17 C 4.274707 4.672387 2.754482 4.635803 5.362756 18 H 4.842630 5.375412 3.495373 4.949578 5.917061 19 H 4.851218 4.762971 2.456428 5.556232 5.921523 11 12 13 14 15 11 O 0.000000 12 S 1.702529 0.000000 13 O 2.583884 1.458123 0.000000 14 C 1.431927 2.717779 3.657173 0.000000 15 H 1.993378 3.582580 4.474849 1.108768 0.000000 16 H 2.079133 3.097500 3.685940 1.106722 1.803394 17 C 2.717455 1.845542 2.648359 2.799462 3.895451 18 H 3.000973 2.469079 2.828460 2.846604 3.936498 19 H 3.694371 2.443095 2.972553 3.898547 4.988725 16 17 18 19 16 H 0.000000 17 C 2.848662 0.000000 18 H 2.459072 1.106815 0.000000 19 H 3.917712 1.103116 1.749547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797385 0.7208430 0.5926405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6522694723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755626133207E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762986 0.000144107 0.000868675 2 6 -0.000515843 -0.000005668 -0.000184996 3 6 -0.000126343 -0.000236908 -0.000874403 4 6 -0.000027240 -0.000183995 -0.000658228 5 6 -0.000185419 -0.000028537 0.000042157 6 6 -0.000601361 0.000209180 0.000911030 7 1 -0.000072651 0.000038419 0.000144971 8 1 -0.000052707 -0.000001676 -0.000027673 9 1 -0.000002149 -0.000000834 0.000005473 10 1 -0.000046783 0.000027696 0.000147111 11 8 0.000278463 -0.000126561 -0.000332998 12 16 0.001976227 0.000239395 0.000119741 13 8 0.000344468 0.000823004 0.001805680 14 6 -0.000017245 -0.000202336 -0.000532517 15 1 0.000000651 -0.000017468 -0.000048471 16 1 -0.000022526 -0.000016375 -0.000040046 17 6 -0.000103970 -0.000520466 -0.001096139 18 1 -0.000039271 -0.000118748 -0.000090315 19 1 -0.000023312 -0.000022230 -0.000159053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976227 RMS 0.000502484 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010193312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.79848 # 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 -2.884580 -1.103213 -0.296680 2 6 0 -1.637356 -1.560034 0.136745 3 6 0 -0.623985 -0.638710 0.431697 4 6 0 -0.873651 0.745379 0.311835 5 6 0 -2.129304 1.193360 -0.107933 6 6 0 -3.130512 0.268293 -0.420027 7 1 0 -3.667741 -1.819589 -0.542716 8 1 0 -1.452155 -2.627730 0.235710 9 1 0 -2.324816 2.260423 -0.207526 10 1 0 -4.102714 0.617276 -0.764253 11 8 0 1.359769 1.344941 -0.316422 12 16 0 1.845993 -0.277932 -0.476779 13 8 0 3.206054 -0.426872 0.028008 14 6 0 0.274680 1.685908 0.553041 15 1 0 0.055938 2.734720 0.267323 16 1 0 0.626257 1.664608 1.602299 17 6 0 0.749984 -1.066374 0.781042 18 1 0 1.041516 -0.763489 1.805160 19 1 0 0.900061 -2.159164 0.759446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420038 1.400984 0.000000 4 C 2.798468 2.434920 1.411525 0.000000 5 C 2.424936 2.807679 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798350 2.420053 1.398417 7 H 1.089527 2.156733 3.407111 3.887963 3.410819 8 H 2.158572 1.088149 2.163441 3.423204 3.895812 9 H 3.411060 3.897052 3.421462 2.161244 1.089388 10 H 2.159296 3.410348 3.887076 3.406058 2.158003 11 O 4.899831 4.198451 2.903417 2.396319 3.498582 12 S 4.805397 3.762169 2.656366 3.010903 4.254848 13 O 6.136667 4.975389 3.857076 4.254259 5.577605 14 C 4.299087 3.790162 2.495230 1.503808 2.541384 15 H 4.867697 4.618356 3.445192 2.196268 2.700350 16 H 4.857255 4.203583 2.870312 2.181743 3.277207 17 C 3.791160 2.521549 1.480787 2.477659 3.766560 18 H 4.466248 3.254911 2.162374 2.859119 4.188470 19 H 4.068654 2.680522 2.177594 3.432606 4.600958 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483517 0.000000 9 H 2.159371 4.308398 4.985181 0.000000 10 H 1.088788 2.485275 4.307604 2.484109 0.000000 11 O 4.618714 5.944855 4.898355 3.798175 5.528903 12 S 5.006713 5.725584 4.111808 4.889928 6.022554 13 O 6.390309 7.036650 5.156144 6.153662 7.425363 14 C 3.814686 5.388124 4.657267 2.768738 4.694552 15 H 4.087686 5.938323 5.570567 2.473546 4.779342 16 H 4.489188 5.931200 4.961000 3.512733 5.390793 17 C 4.275763 4.672896 2.754022 4.636727 5.363888 18 H 4.839612 5.367026 3.486683 4.952488 5.913671 19 H 4.850693 4.761906 2.454949 5.555863 5.920983 11 12 13 14 15 11 O 0.000000 12 S 1.701718 0.000000 13 O 2.582000 1.458342 0.000000 14 C 1.431658 2.717761 3.651364 0.000000 15 H 1.993043 3.582466 4.469471 1.108824 0.000000 16 H 2.078875 3.095769 3.675328 1.106798 1.803487 17 C 2.718585 1.845261 2.647319 2.802312 3.897938 18 H 3.007968 2.467831 2.820780 2.855763 3.946362 19 H 3.694262 2.441735 2.975472 3.901062 4.990474 16 17 18 19 16 H 0.000000 17 C 2.854476 0.000000 18 H 2.471689 1.107045 0.000000 19 H 3.925125 1.103259 1.749696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891265 0.7184380 0.5905246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5711350168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758227370790E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666432 0.000135530 0.000772044 2 6 -0.000456120 0.000002454 -0.000189644 3 6 -0.000113151 -0.000204878 -0.000797430 4 6 -0.000038780 -0.000158148 -0.000562050 5 6 -0.000182541 -0.000017443 0.000104353 6 6 -0.000540461 0.000195747 0.000854524 7 1 -0.000062655 0.000034391 0.000127118 8 1 -0.000046268 -0.000000749 -0.000029133 9 1 -0.000004265 0.000000161 0.000013995 10 1 -0.000040853 0.000025084 0.000136328 11 8 0.000165761 -0.000146848 -0.000452373 12 16 0.001889490 0.000246315 0.000113436 13 8 0.000260275 0.000708407 0.001771086 14 6 -0.000009236 -0.000185458 -0.000498997 15 1 0.000000720 -0.000015310 -0.000043422 16 1 -0.000013169 -0.000016139 -0.000038519 17 6 -0.000086212 -0.000474880 -0.001040082 18 1 -0.000034654 -0.000112376 -0.000089336 19 1 -0.000021448 -0.000015859 -0.000151896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889490 RMS 0.000472724 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06765 # 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 -2.893128 -1.101321 -0.287252 2 6 0 -1.642657 -1.560321 0.134322 3 6 0 -0.625097 -0.641017 0.421727 4 6 0 -0.873810 0.743402 0.305120 5 6 0 -2.131589 1.193577 -0.106183 6 6 0 -3.137434 0.270612 -0.409185 7 1 0 -3.680083 -1.816262 -0.525164 8 1 0 -1.458537 -2.628408 0.231148 9 1 0 -2.325668 2.261003 -0.204775 10 1 0 -4.111968 0.621452 -0.744782 11 8 0 1.360893 1.343440 -0.321339 12 16 0 1.854730 -0.276686 -0.476473 13 8 0 3.209083 -0.420361 0.045551 14 6 0 0.274638 1.683597 0.546661 15 1 0 0.055964 2.732454 0.260891 16 1 0 0.624839 1.662138 1.596434 17 6 0 0.748683 -1.072291 0.767654 18 1 0 1.037374 -0.779456 1.795742 19 1 0 0.897008 -2.165239 0.736574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420433 1.401124 0.000000 4 C 2.798492 2.434633 1.411408 0.000000 5 C 2.424724 2.807286 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798807 2.420281 1.398356 7 H 1.089514 2.156742 3.407454 3.887985 3.410647 8 H 2.158421 1.088156 2.163484 3.422935 3.895428 9 H 3.410870 3.896666 3.421427 2.161249 1.089396 10 H 2.159364 3.410346 3.887524 3.406293 2.158016 11 O 4.906599 4.202471 2.904199 2.397163 3.502311 12 S 4.822653 3.775249 2.662526 3.016024 4.264919 13 O 6.149101 4.984652 3.858903 4.253438 5.581272 14 C 4.299526 3.790652 2.495789 1.503742 2.540916 15 H 4.867796 4.618360 3.445290 2.196079 2.699681 16 H 4.853975 4.202802 2.871724 2.181172 3.273584 17 C 3.791630 2.521465 1.480856 2.478541 3.767456 18 H 4.459967 3.248481 2.161225 2.862460 4.189572 19 H 4.067588 2.679278 2.176967 3.432513 4.600466 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410724 2.483315 0.000000 9 H 2.159260 4.308268 4.984805 0.000000 10 H 1.088774 2.485399 4.307519 2.484069 0.000000 11 O 4.625324 5.952873 4.902040 3.800821 5.536494 12 S 5.022526 5.745157 4.124205 4.897899 6.039878 13 O 6.400196 7.052295 5.166874 6.155148 7.436920 14 C 3.814761 5.388659 4.657985 2.767607 4.694495 15 H 4.087476 5.938582 5.570767 2.472101 4.779055 16 H 4.484813 5.927293 4.961174 3.508345 5.385318 17 C 4.276710 4.673205 2.753390 4.637683 5.364900 18 H 4.836669 5.358729 3.477952 4.955453 5.910375 19 H 4.850037 4.760623 2.453278 5.555483 5.920296 11 12 13 14 15 11 O 0.000000 12 S 1.700808 0.000000 13 O 2.580970 1.458569 0.000000 14 C 1.431461 2.717757 3.645369 0.000000 15 H 1.992785 3.582484 4.464165 1.108866 0.000000 16 H 2.078749 3.093318 3.663380 1.106853 1.803571 17 C 2.719644 1.845043 2.645753 2.805080 3.900354 18 H 3.015524 2.466538 2.812194 2.865065 3.956317 19 H 3.693941 2.440358 2.977885 3.903453 4.992097 16 17 18 19 16 H 0.000000 17 C 2.859950 0.000000 18 H 2.484208 1.107275 0.000000 19 H 3.932207 1.103404 1.749838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981668 0.7161490 0.5885217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960840606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760660725826E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581611 0.000129038 0.000683263 2 6 -0.000402841 0.000008247 -0.000198941 3 6 -0.000100075 -0.000178256 -0.000728690 4 6 -0.000044043 -0.000136819 -0.000480100 5 6 -0.000174144 -0.000007472 0.000157168 6 6 -0.000485335 0.000184865 0.000805922 7 1 -0.000054303 0.000030768 0.000110910 8 1 -0.000040679 0.000000031 -0.000031200 9 1 -0.000005374 0.000000929 0.000021291 10 1 -0.000035408 0.000022867 0.000127421 11 8 0.000079672 -0.000167964 -0.000546055 12 16 0.001788369 0.000229761 0.000115143 13 8 0.000181101 0.000637819 0.001723644 14 6 0.000001716 -0.000170665 -0.000471709 15 1 0.000001154 -0.000013656 -0.000039603 16 1 -0.000005289 -0.000015478 -0.000037613 17 6 -0.000072013 -0.000437044 -0.000979694 18 1 -0.000030931 -0.000106125 -0.000087312 19 1 -0.000019965 -0.000010847 -0.000143844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788369 RMS 0.000445622 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011442924 at pt 71 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.33683 # 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 -2.901119 -1.099401 -0.278391 2 6 0 -1.647605 -1.560528 0.131591 3 6 0 -0.626140 -0.643174 0.412007 4 6 0 -0.874023 0.741570 0.299027 5 6 0 -2.133934 1.193900 -0.103663 6 6 0 -3.144046 0.272977 -0.398266 7 1 0 -3.691534 -1.812942 -0.508861 8 1 0 -1.464428 -2.629005 0.225940 9 1 0 -2.326777 2.261693 -0.200754 10 1 0 -4.120807 0.625632 -0.725334 11 8 0 1.361273 1.341643 -0.327430 12 16 0 1.863463 -0.275487 -0.476147 13 8 0 3.211592 -0.414010 0.063722 14 6 0 0.274771 1.681328 0.540217 15 1 0 0.056112 2.730260 0.254589 16 1 0 0.624513 1.659626 1.590177 17 6 0 0.747465 -1.078102 0.754258 18 1 0 1.033517 -0.795468 1.786180 19 1 0 0.894010 -2.171120 0.713551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420810 1.401271 0.000000 4 C 2.798519 2.434362 1.411286 0.000000 5 C 2.424528 2.806908 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799237 2.420497 1.398291 7 H 1.089501 2.156742 3.407784 3.888005 3.410484 8 H 2.158267 1.088164 2.163533 3.422675 3.895059 9 H 3.410696 3.896293 3.421388 2.161261 1.089402 10 H 2.159430 3.410329 3.887944 3.406518 2.158025 11 O 4.912137 4.205549 2.904493 2.397725 3.505477 12 S 4.839337 3.787911 2.668733 3.021445 4.275163 13 O 6.160523 4.993085 3.860312 4.252409 5.584625 14 C 4.299867 3.791059 2.496275 1.503677 2.540477 15 H 4.867811 4.618294 3.445331 2.195908 2.699082 16 H 4.851171 4.202306 2.873170 2.180712 3.270324 17 C 3.791963 2.521271 1.480908 2.479449 3.768352 18 H 4.453784 3.242128 2.160094 2.865802 4.190684 19 H 4.066391 2.677930 2.176328 3.432424 4.599961 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410609 2.483121 0.000000 9 H 2.159150 4.308148 4.984440 0.000000 10 H 1.088761 2.485514 4.307428 2.484034 0.000000 11 O 4.630871 5.959461 4.904779 3.803190 5.542942 12 S 5.038058 5.763925 4.136041 4.906244 6.056864 13 O 6.409331 7.066683 5.176648 6.156530 7.447654 14 C 3.814776 5.389069 4.658601 2.766571 4.694382 15 H 4.087233 5.938719 5.570870 2.470840 4.778740 16 H 4.480930 5.923930 4.961570 3.504287 5.380408 17 C 4.277568 4.673347 2.752616 4.638668 5.365816 18 H 4.833778 5.350567 3.469285 4.958398 5.907138 19 H 4.849294 4.759180 2.451460 5.555110 5.919511 11 12 13 14 15 11 O 0.000000 12 S 1.699830 0.000000 13 O 2.580504 1.458801 0.000000 14 C 1.431322 2.717731 3.639012 0.000000 15 H 1.992598 3.582598 4.458690 1.108897 0.000000 16 H 2.078737 3.090203 3.650070 1.106891 1.803645 17 C 2.720657 1.844868 2.643819 2.807794 3.902725 18 H 3.023576 2.465221 2.802924 2.874480 3.966339 19 H 3.693437 2.438984 2.980084 3.905747 4.993621 16 17 18 19 16 H 0.000000 17 C 2.865141 0.000000 18 H 2.496635 1.107507 0.000000 19 H 3.938999 1.103549 1.749975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068618 0.7139886 0.5866431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278984469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762945537309E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507775 0.000124164 0.000602731 2 6 -0.000356254 0.000012508 -0.000209740 3 6 -0.000087735 -0.000155984 -0.000667166 4 6 -0.000045461 -0.000119237 -0.000409974 5 6 -0.000162579 0.000001265 0.000201105 6 6 -0.000435699 0.000175755 0.000762655 7 1 -0.000047316 0.000027592 0.000096381 8 1 -0.000035928 0.000000754 -0.000033400 9 1 -0.000005765 0.000001450 0.000027411 10 1 -0.000030442 0.000020948 0.000119776 11 8 0.000013181 -0.000189013 -0.000617714 12 16 0.001682661 0.000200658 0.000122228 13 8 0.000109623 0.000596080 0.001666238 14 6 0.000013571 -0.000157986 -0.000448555 15 1 0.000001787 -0.000012401 -0.000036642 16 1 0.000001241 -0.000014603 -0.000037134 17 6 -0.000060462 -0.000404977 -0.000918154 18 1 -0.000027920 -0.000100067 -0.000084605 19 1 -0.000018730 -0.000006906 -0.000135440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682661 RMS 0.000420819 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012122408 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60603 # 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 -2.908575 -1.097446 -0.270110 2 6 0 -1.652212 -1.560662 0.128529 3 6 0 -0.627110 -0.645204 0.402542 4 6 0 -0.874253 0.739864 0.293518 5 6 0 -2.136286 1.194324 -0.100412 6 6 0 -3.150340 0.275395 -0.387277 7 1 0 -3.702144 -1.809617 -0.493815 8 1 0 -1.469861 -2.629534 0.220049 9 1 0 -2.328058 2.262492 -0.195528 10 1 0 -4.129234 0.629836 -0.705886 11 8 0 1.361010 1.339530 -0.334582 12 16 0 1.872121 -0.274400 -0.475775 13 8 0 3.213577 -0.407629 0.082375 14 6 0 0.275097 1.679097 0.533701 15 1 0 0.056407 2.728119 0.248348 16 1 0 0.625213 1.657119 1.583554 17 6 0 0.746319 -1.083826 0.740948 18 1 0 1.029894 -0.811470 1.776559 19 1 0 0.891050 -2.176825 0.690548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421171 1.401421 0.000000 4 C 2.798545 2.434103 1.411163 0.000000 5 C 2.424343 2.806544 2.431963 1.398015 0.000000 6 C 1.398883 2.425190 2.799645 2.420700 1.398223 7 H 1.089488 2.156737 3.408101 3.888022 3.410329 8 H 2.158112 1.088171 2.163584 3.422424 3.894703 9 H 3.410535 3.895932 3.421347 2.161276 1.089406 10 H 2.159494 3.410303 3.888344 3.406731 2.158028 11 O 4.916540 4.207741 2.904331 2.398022 3.508133 12 S 4.855384 3.800076 2.674900 3.027063 4.285484 13 O 6.170968 5.000752 3.861324 4.251079 5.587549 14 C 4.300125 3.791401 2.496710 1.503613 2.540054 15 H 4.867738 4.618157 3.445328 2.195752 2.698530 16 H 4.848851 4.202127 2.874681 2.180355 3.267384 17 C 3.792186 2.520988 1.480950 2.480381 3.769254 18 H 4.447716 3.235890 2.158988 2.869115 4.191769 19 H 4.065105 2.676510 2.175688 3.432346 4.599460 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410494 2.482933 0.000000 9 H 2.159044 4.308035 4.984088 0.000000 10 H 1.088748 2.485621 4.307332 2.484002 0.000000 11 O 4.635454 5.964731 4.906619 3.805315 5.548361 12 S 5.053238 5.781838 4.147248 4.914862 6.073455 13 O 6.417674 7.079885 5.185596 6.157638 7.457517 14 C 3.814735 5.389376 4.659137 2.765600 4.694216 15 H 4.086943 5.938734 5.570883 2.469719 4.778383 16 H 4.477514 5.921127 4.962245 3.500489 5.376022 17 C 4.278356 4.673354 2.751727 4.639680 5.366655 18 H 4.830923 5.342573 3.460759 4.961272 5.903939 19 H 4.848497 4.757625 2.449534 5.554758 5.918668 11 12 13 14 15 11 O 0.000000 12 S 1.698805 0.000000 13 O 2.580392 1.459036 0.000000 14 C 1.431232 2.717660 3.632187 0.000000 15 H 1.992480 3.582777 4.452885 1.108918 0.000000 16 H 2.078823 3.086483 3.635430 1.106913 1.803707 17 C 2.721629 1.844726 2.641652 2.810471 3.905069 18 H 3.032054 2.463899 2.793174 2.883980 3.976405 19 H 3.692764 2.437628 2.982291 3.907958 4.995063 16 17 18 19 16 H 0.000000 17 C 2.870092 0.000000 18 H 2.508974 1.107737 0.000000 19 H 3.945536 1.103691 1.750112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152177 0.7119606 0.5848932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3668580528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765097582374E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443861 0.000120394 0.000530554 2 6 -0.000315939 0.000015707 -0.000219959 3 6 -0.000076443 -0.000137249 -0.000611997 4 6 -0.000044459 -0.000104720 -0.000349973 5 6 -0.000149305 0.000008643 0.000236695 6 6 -0.000391094 0.000167678 0.000723134 7 1 -0.000041451 0.000024852 0.000083510 8 1 -0.000031931 0.000001465 -0.000035423 9 1 -0.000005654 0.000001723 0.000032421 10 1 -0.000025940 0.000019239 0.000113000 11 8 -0.000038108 -0.000208842 -0.000670190 12 16 0.001577728 0.000166529 0.000132247 13 8 0.000046230 0.000572184 0.001601861 14 6 0.000025153 -0.000147141 -0.000428247 15 1 0.000002499 -0.000011445 -0.000034298 16 1 0.000006551 -0.000013633 -0.000036941 17 6 -0.000050865 -0.000377314 -0.000857812 18 1 -0.000025453 -0.000094276 -0.000081505 19 1 -0.000017657 -0.000003793 -0.000127078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601861 RMS 0.000398047 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012815195 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87524 # 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 -2.915528 -1.095452 -0.262404 2 6 0 -1.656501 -1.560729 0.125132 3 6 0 -0.628003 -0.647127 0.393331 4 6 0 -0.874473 0.738264 0.288552 5 6 0 -2.138608 1.194844 -0.096487 6 6 0 -3.156316 0.277870 -0.376231 7 1 0 -3.711977 -1.806280 -0.480000 8 1 0 -1.474879 -2.630000 0.213477 9 1 0 -2.329443 2.263396 -0.189182 10 1 0 -4.137254 0.634074 -0.686435 11 8 0 1.360192 1.337093 -0.342676 12 16 0 1.880656 -0.273460 -0.475338 13 8 0 3.215041 -0.401092 0.101382 14 6 0 0.275622 1.676899 0.527108 15 1 0 0.056864 2.726017 0.242115 16 1 0 0.626858 1.654654 1.576591 17 6 0 0.745236 -1.089480 0.727789 18 1 0 1.026464 -0.827427 1.766938 19 1 0 0.888116 -2.182370 0.667680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421519 1.401573 0.000000 4 C 2.798566 2.433854 1.411040 0.000000 5 C 2.424168 2.806194 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800037 2.420890 1.398151 7 H 1.089475 2.156725 3.408407 3.888034 3.410178 8 H 2.157955 1.088178 2.163639 3.422182 3.894361 9 H 3.410384 3.895584 3.421309 2.161295 1.089410 10 H 2.159555 3.410269 3.888728 3.406933 2.158028 11 O 4.919908 4.209116 2.903748 2.398077 3.510334 12 S 4.870769 3.811707 2.680967 3.032796 4.295804 13 O 6.180481 5.007718 3.861963 4.249387 5.589966 14 C 4.300314 3.791691 2.497104 1.503550 2.539637 15 H 4.867574 4.617953 3.445287 2.195610 2.698006 16 H 4.847008 4.202279 2.876278 2.180094 3.264723 17 C 3.792323 2.520637 1.480988 2.481337 3.770162 18 H 4.441775 3.229792 2.157908 2.872381 4.192805 19 H 4.063761 2.675046 2.175054 3.432283 4.598976 6 7 8 9 10 6 C 0.000000 7 H 2.159446 0.000000 8 H 3.410380 2.482747 0.000000 9 H 2.158939 4.307927 4.983747 0.000000 10 H 1.088736 2.485720 4.307233 2.483974 0.000000 11 O 4.639173 5.968798 4.907623 3.807230 5.552865 12 S 5.068025 5.798889 4.157808 4.923663 6.089616 13 O 6.425208 7.091977 5.193837 6.158346 7.466489 14 C 3.814644 5.389597 4.659614 2.764673 4.694001 15 H 4.086600 5.938630 5.570814 2.468703 4.777976 16 H 4.474534 5.918879 4.963229 3.496890 5.372116 17 C 4.279090 4.673255 2.750751 4.640718 5.367436 18 H 4.828095 5.334764 3.452423 4.964041 5.900763 19 H 4.847676 4.755993 2.447533 5.554434 5.917797 11 12 13 14 15 11 O 0.000000 12 S 1.697752 0.000000 13 O 2.580492 1.459273 0.000000 14 C 1.431183 2.717523 3.624841 0.000000 15 H 1.992424 3.582990 4.446650 1.108929 0.000000 16 H 2.078992 3.082214 3.619533 1.106921 1.803756 17 C 2.722558 1.844609 2.639356 2.813123 3.907397 18 H 3.040887 2.462585 2.783111 2.893543 3.986499 19 H 3.691923 2.436302 2.984665 3.910098 4.996434 16 17 18 19 16 H 0.000000 17 C 2.874847 0.000000 18 H 2.521238 1.107967 0.000000 19 H 3.951851 1.103829 1.750251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232411 0.7100637 0.5832721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3129268687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767129850334E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388735 0.000117287 0.000466624 2 6 -0.000281211 0.000018119 -0.000228312 3 6 -0.000066288 -0.000121438 -0.000562539 4 6 -0.000041891 -0.000092665 -0.000298832 5 6 -0.000135229 0.000014571 0.000264522 6 6 -0.000351020 0.000160057 0.000686369 7 1 -0.000036505 0.000022512 0.000072238 8 1 -0.000028589 0.000002180 -0.000037074 9 1 -0.000005199 0.000001769 0.000036377 10 1 -0.000021873 0.000017670 0.000106844 11 8 -0.000077026 -0.000226420 -0.000705786 12 16 0.001476156 0.000132236 0.000143219 13 8 -0.000009425 0.000558430 0.001533059 14 6 0.000035749 -0.000137747 -0.000409974 15 1 0.000003209 -0.000010714 -0.000032415 16 1 0.000010758 -0.000012622 -0.000036912 17 6 -0.000042792 -0.000353109 -0.000800143 18 1 -0.000023400 -0.000088820 -0.000078244 19 1 -0.000016689 -0.000001296 -0.000119019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533059 RMS 0.000377016 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013516079 at pt 95 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14446 # 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 -2.922013 -1.093420 -0.255248 2 6 0 -1.660496 -1.560737 0.121419 3 6 0 -0.628821 -0.648957 0.384367 4 6 0 -0.874663 0.736755 0.284082 5 6 0 -2.140867 1.195447 -0.091949 6 6 0 -3.161979 0.280397 -0.365144 7 1 0 -3.721101 -1.802928 -0.467351 8 1 0 -1.479530 -2.630409 0.206263 9 1 0 -2.330873 2.264391 -0.181815 10 1 0 -4.144873 0.638347 -0.666990 11 8 0 1.358906 1.334337 -0.351587 12 16 0 1.889040 -0.272682 -0.474827 13 8 0 3.215993 -0.394321 0.120634 14 6 0 0.276342 1.674730 0.520440 15 1 0 0.057485 2.723940 0.235847 16 1 0 0.629353 1.652261 1.569318 17 6 0 0.744210 -1.095076 0.714817 18 1 0 1.023196 -0.843320 1.757353 19 1 0 0.885203 -2.187768 0.645013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421856 1.401727 0.000000 4 C 2.798582 2.433611 1.410919 0.000000 5 C 2.423998 2.805857 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800420 2.421068 1.398078 7 H 1.089463 2.156710 3.408705 3.888039 3.410032 8 H 2.157796 1.088185 2.163696 3.421946 3.894030 9 H 3.410240 3.895248 3.421277 2.161314 1.089413 10 H 2.159614 3.410233 3.889103 3.407124 2.158025 11 O 4.922352 4.209748 2.902782 2.397917 3.512138 12 S 4.885495 3.822801 2.686898 3.038579 4.306060 13 O 6.189115 5.014047 3.862252 4.247295 5.591824 14 C 4.300445 3.791940 2.497470 1.503488 2.539219 15 H 4.867322 4.617684 3.445215 2.195479 2.697498 16 H 4.845618 4.202759 2.877971 2.179919 3.262301 17 C 3.792390 2.520233 1.481025 2.482315 3.771079 18 H 4.435965 3.223844 2.156856 2.875593 4.193779 19 H 4.062384 2.673556 2.174430 3.432235 4.598517 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410269 2.482563 0.000000 9 H 2.158837 4.307824 4.983418 0.000000 10 H 1.088724 2.485812 4.307132 2.483950 0.000000 11 O 4.642130 5.971792 4.907864 3.808974 5.556569 12 S 5.082393 5.815100 4.167737 4.932571 6.105326 13 O 6.431932 7.103039 5.201477 6.158566 7.474563 14 C 3.814509 5.389748 4.660045 2.763771 4.693743 15 H 4.086201 5.938412 5.570668 2.467768 4.777512 16 H 4.471952 5.917162 4.964532 3.493438 5.368643 17 C 4.279784 4.673070 2.749709 4.641778 5.368173 18 H 4.825290 5.327148 3.444301 4.966691 5.897602 19 H 4.846848 4.754313 2.445485 5.554143 5.916920 11 12 13 14 15 11 O 0.000000 12 S 1.696685 0.000000 13 O 2.580703 1.459511 0.000000 14 C 1.431168 2.717308 3.616955 0.000000 15 H 1.992428 3.583210 4.439932 1.108933 0.000000 16 H 2.079231 3.077458 3.602484 1.106918 1.803794 17 C 2.723439 1.844511 2.637009 2.815760 3.909716 18 H 3.050004 2.461289 2.772870 2.903157 3.996614 19 H 3.690913 2.435013 2.987308 3.912176 4.997740 16 17 18 19 16 H 0.000000 17 C 2.879449 0.000000 18 H 2.533456 1.108194 0.000000 19 H 3.957983 1.103960 1.750395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309378 0.7082936 0.5817766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658550070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769052847005E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341267 0.000114470 0.000410645 2 6 -0.000251373 0.000019929 -0.000234139 3 6 -0.000057262 -0.000108059 -0.000518150 4 6 -0.000038326 -0.000082618 -0.000255568 5 6 -0.000120956 0.000019029 0.000285165 6 6 -0.000314981 0.000152544 0.000651720 7 1 -0.000032300 0.000020528 0.000062475 8 1 -0.000025795 0.000002894 -0.000038256 9 1 -0.000004513 0.000001615 0.000039341 10 1 -0.000018202 0.000016199 0.000101151 11 8 -0.000105549 -0.000241007 -0.000726480 12 16 0.001379489 0.000100611 0.000154091 13 8 -0.000058392 0.000549668 0.001461476 14 6 0.000044957 -0.000129432 -0.000393201 15 1 0.000003861 -0.000010143 -0.000030892 16 1 0.000013971 -0.000011591 -0.000036943 17 6 -0.000035894 -0.000331672 -0.000746021 18 1 -0.000021673 -0.000083730 -0.000075000 19 1 -0.000015794 0.000000764 -0.000111414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461476 RMS 0.000357431 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014238761 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41369 # 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 -2.928072 -1.091352 -0.248603 2 6 0 -1.664228 -1.560691 0.117416 3 6 0 -0.629565 -0.650711 0.375637 4 6 0 -0.874807 0.735321 0.280054 5 6 0 -2.143039 1.196120 -0.086866 6 6 0 -3.167338 0.282969 -0.354028 7 1 0 -3.729587 -1.799560 -0.455778 8 1 0 -1.483864 -2.630766 0.198462 9 1 0 -2.332299 2.265463 -0.173538 10 1 0 -4.152104 0.642650 -0.647559 11 8 0 1.357232 1.331278 -0.361190 12 16 0 1.897254 -0.272065 -0.474237 13 8 0 3.216442 -0.387277 0.140043 14 6 0 0.277247 1.672589 0.513694 15 1 0 0.058267 2.721879 0.229504 16 1 0 0.632593 1.649968 1.561767 17 6 0 0.743236 -1.100627 0.702045 18 1 0 1.020062 -0.859149 1.747822 19 1 0 0.882308 -2.193032 0.622572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422184 1.401880 0.000000 4 C 2.798591 2.433373 1.410802 0.000000 5 C 2.423833 2.805530 2.432139 1.398349 0.000000 6 C 1.398972 2.425011 2.800796 2.421236 1.398002 7 H 1.089452 2.156691 3.408994 3.888038 3.409887 8 H 2.157637 1.088191 2.163755 3.421717 3.893711 9 H 3.410101 3.894923 3.421252 2.161334 1.089415 10 H 2.159672 3.410194 3.889472 3.407305 2.158019 11 O 4.923987 4.209724 2.901476 2.397573 3.513606 12 S 4.899584 3.833375 2.692671 3.044356 4.316202 13 O 6.196921 5.019797 3.862211 4.244779 5.593092 14 C 4.300528 3.792157 2.497817 1.503425 2.538795 15 H 4.866985 4.617354 3.445117 2.195358 2.696994 16 H 4.844648 4.203554 2.879770 2.179822 3.260077 17 C 3.792403 2.519789 1.481064 2.483313 3.772004 18 H 4.430282 3.218043 2.155832 2.878751 4.194690 19 H 4.060990 2.672056 2.173820 3.432204 4.598085 6 7 8 9 10 6 C 0.000000 7 H 2.159491 0.000000 8 H 3.410159 2.482379 0.000000 9 H 2.158738 4.307724 4.983099 0.000000 10 H 1.088712 2.485898 4.307030 2.483930 0.000000 11 O 4.644431 5.973845 4.907426 3.810585 5.559587 12 S 5.096333 5.830517 4.177074 4.941517 6.120578 13 O 6.437856 7.113148 5.208602 6.158238 7.481747 14 C 3.814335 5.389843 4.660444 2.762882 4.693446 15 H 4.085746 5.938085 5.570452 2.466893 4.776992 16 H 4.469725 5.915940 4.966153 3.490087 5.365551 17 C 4.280446 4.672816 2.748617 4.642857 5.368873 18 H 4.822502 5.319718 3.436392 4.969220 5.894451 19 H 4.846025 4.752603 2.443409 5.553887 5.916048 11 12 13 14 15 11 O 0.000000 12 S 1.695616 0.000000 13 O 2.580955 1.459750 0.000000 14 C 1.431183 2.717004 3.608536 0.000000 15 H 1.992486 3.583410 4.432711 1.108930 0.000000 16 H 2.079526 3.072278 3.584402 1.106906 1.803821 17 C 2.724266 1.844427 2.634666 2.818395 3.912036 18 H 3.059344 2.460016 2.762553 2.912823 4.006756 19 H 3.689730 2.433767 2.990279 3.914202 4.998989 16 17 18 19 16 H 0.000000 17 C 2.883945 0.000000 18 H 2.545666 1.108420 0.000000 19 H 3.963975 1.104086 1.750546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383138 0.7066442 0.5804011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252546071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770874787445E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300369 0.000111620 0.000362137 2 6 -0.000225798 0.000021277 -0.000237167 3 6 -0.000049307 -0.000096667 -0.000478259 4 6 -0.000034173 -0.000074260 -0.000219294 5 6 -0.000106907 0.000022062 0.000299176 6 6 -0.000282503 0.000144988 0.000618769 7 1 -0.000028690 0.000018850 0.000054118 8 1 -0.000023457 0.000003587 -0.000038937 9 1 -0.000003684 0.000001294 0.000041398 10 1 -0.000014890 0.000014798 0.000095818 11 8 -0.000125202 -0.000252102 -0.000734065 12 16 0.001287991 0.000073086 0.000164100 13 8 -0.000101224 0.000542498 0.001388359 14 6 0.000052567 -0.000121874 -0.000377551 15 1 0.000004419 -0.000009676 -0.000029652 16 1 0.000016295 -0.000010546 -0.000036930 17 6 -0.000029914 -0.000312462 -0.000695793 18 1 -0.000020202 -0.000079007 -0.000071898 19 1 -0.000014953 0.000002535 -0.000104328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388359 RMS 0.000338969 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014990797 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68293 # 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 -2.933748 -1.089253 -0.242418 2 6 0 -1.667728 -1.560596 0.113157 3 6 0 -0.630239 -0.652401 0.367121 4 6 0 -0.874893 0.733946 0.276410 5 6 0 -2.145107 1.196850 -0.081308 6 6 0 -3.172408 0.285577 -0.342895 7 1 0 -3.737510 -1.796176 -0.445173 8 1 0 -1.487929 -2.631073 0.190144 9 1 0 -2.333682 2.266594 -0.164466 10 1 0 -4.158963 0.646975 -0.628148 11 8 0 1.355252 1.327938 -0.371360 12 16 0 1.905291 -0.271600 -0.473565 13 8 0 3.216401 -0.379945 0.159540 14 6 0 0.278321 1.670475 0.506869 15 1 0 0.059198 2.719826 0.223048 16 1 0 0.636468 1.647798 1.553966 17 6 0 0.742309 -1.106147 0.689468 18 1 0 1.017040 -0.874925 1.738347 19 1 0 0.879429 -2.198174 0.600348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422505 1.402034 0.000000 4 C 2.798593 2.433139 1.410689 0.000000 5 C 2.423671 2.805213 2.432210 1.398458 0.000000 6 C 1.399004 2.424954 2.801169 2.421394 1.397925 7 H 1.089441 2.156670 3.409277 3.888030 3.409744 8 H 2.157478 1.088198 2.163814 3.421492 3.893400 9 H 3.409966 3.894606 3.421233 2.161353 1.089416 10 H 2.159728 3.410155 3.889837 3.407478 2.158012 11 O 4.924933 4.209132 2.899875 2.397077 3.514801 12 S 4.913073 3.843464 2.698273 3.050083 4.326191 13 O 6.203952 5.025018 3.861860 4.241827 5.593752 14 C 4.300572 3.792352 2.498152 1.503363 2.538361 15 H 4.866566 4.616964 3.444996 2.195242 2.696487 16 H 4.844057 4.204646 2.881678 2.179791 3.258011 17 C 3.792373 2.519313 1.481108 2.484331 3.772938 18 H 4.424714 3.212378 2.154833 2.881864 4.195542 19 H 4.059591 2.670556 2.173225 3.432188 4.597680 6 7 8 9 10 6 C 0.000000 7 H 2.159513 0.000000 8 H 3.410051 2.482195 0.000000 9 H 2.158640 4.307625 4.982789 0.000000 10 H 1.088701 2.485979 4.306927 2.483912 0.000000 11 O 4.646184 5.975095 4.906397 3.812101 5.562034 12 S 5.109848 5.845198 4.185876 4.950441 6.135377 13 O 6.442999 7.122377 5.215288 6.157319 7.488058 14 C 3.814128 5.389893 4.660822 2.761994 4.693113 15 H 4.085233 5.937658 5.570170 2.466062 4.776414 16 H 4.467803 5.915167 4.968079 3.486791 5.362782 17 C 4.281083 4.672507 2.747487 4.643954 5.369545 18 H 4.819731 5.312458 3.428682 4.971637 5.891306 19 H 4.845215 4.750877 2.441322 5.553664 5.915190 11 12 13 14 15 11 O 0.000000 12 S 1.694553 0.000000 13 O 2.581201 1.459990 0.000000 14 C 1.431222 2.716604 3.599608 0.000000 15 H 1.992593 3.583567 4.424991 1.108921 0.000000 16 H 2.079865 3.066738 3.565420 1.106886 1.803837 17 C 2.725036 1.844354 2.632361 2.821038 3.914365 18 H 3.068852 2.458769 2.752240 2.922551 4.016942 19 H 3.688372 2.432565 2.993611 3.916186 5.000186 16 17 18 19 16 H 0.000000 17 C 2.888386 0.000000 18 H 2.557922 1.108643 0.000000 19 H 3.969877 1.104205 1.750705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453760 0.7051081 0.5791386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906423496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772601817278E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265101 0.000108594 0.000320493 2 6 -0.000203823 0.000022257 -0.000237366 3 6 -0.000042345 -0.000086977 -0.000442340 4 6 -0.000029780 -0.000067226 -0.000189218 5 6 -0.000093285 0.000023777 0.000307210 6 6 -0.000253207 0.000137244 0.000587165 7 1 -0.000025560 0.000017423 0.000047036 8 1 -0.000021496 0.000004245 -0.000039117 9 1 -0.000002771 0.000000847 0.000042619 10 1 -0.000011887 0.000013445 0.000090771 11 8 -0.000137232 -0.000259500 -0.000730252 12 16 0.001201737 0.000050205 0.000172970 13 8 -0.000138632 0.000534794 0.001314376 14 6 0.000058468 -0.000114822 -0.000362691 15 1 0.000004858 -0.000009276 -0.000028632 16 1 0.000017832 -0.000009492 -0.000036795 17 6 -0.000024680 -0.000295042 -0.000649436 18 1 -0.000018943 -0.000074638 -0.000069027 19 1 -0.000014155 0.000004141 -0.000097766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314376 RMS 0.000321344 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015799457 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.95217 # 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 -2.939084 -1.087128 -0.236633 2 6 0 -1.671025 -1.560459 0.108678 3 6 0 -0.630846 -0.654040 0.358795 4 6 0 -0.874912 0.732619 0.273090 5 6 0 -2.147056 1.197622 -0.075346 6 6 0 -3.177204 0.288210 -0.331748 7 1 0 -3.744939 -1.792780 -0.435411 8 1 0 -1.491771 -2.631333 0.181383 9 1 0 -2.334991 2.267767 -0.154713 10 1 0 -4.165470 0.651310 -0.608756 11 8 0 1.353038 1.324345 -0.381980 12 16 0 1.913149 -0.271268 -0.472813 13 8 0 3.215880 -0.372330 0.179070 14 6 0 0.279547 1.668390 0.499961 15 1 0 0.060262 2.717775 0.216444 16 1 0 0.640868 1.645774 1.545941 17 6 0 0.741425 -1.111647 0.677066 18 1 0 1.014110 -0.890672 1.728918 19 1 0 0.876566 -2.203206 0.578308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422821 1.402186 0.000000 4 C 2.798589 2.432907 1.410580 0.000000 5 C 2.423510 2.804903 2.432287 1.398566 0.000000 6 C 1.399036 2.424897 2.801539 2.421544 1.397847 7 H 1.089431 2.156647 3.409555 3.888016 3.409601 8 H 2.157318 1.088204 2.163874 3.421271 3.893096 9 H 3.409833 3.894296 3.421222 2.161372 1.089417 10 H 2.159783 3.410116 3.890200 3.407644 2.158003 11 O 4.925306 4.208064 2.898026 2.396460 3.515785 12 S 4.926010 3.853109 2.703701 3.055723 4.335998 13 O 6.210260 5.029757 3.861214 4.238435 5.593797 14 C 4.300585 3.792532 2.498484 1.503300 2.537913 15 H 4.866070 4.616520 3.444856 2.195132 2.695971 16 H 4.843799 4.206009 2.883699 2.179815 3.256061 17 C 3.792307 2.518812 1.481158 2.485368 3.773879 18 H 4.419245 3.206827 2.153860 2.884946 4.196345 19 H 4.058194 2.669063 2.172646 3.432185 4.597301 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409944 2.482010 0.000000 9 H 2.158543 4.307527 4.982485 0.000000 10 H 1.088689 2.486055 4.306823 2.483896 0.000000 11 O 4.647493 5.975676 4.904866 3.813562 5.564021 12 S 5.122949 5.859211 4.194205 4.959292 6.149734 13 O 6.447385 7.130798 5.221598 6.155786 7.493520 14 C 3.813890 5.389908 4.661188 2.761098 4.692747 15 H 4.084665 5.937136 5.569828 2.465259 4.775776 16 H 4.466136 5.914788 4.970293 3.483510 5.360276 17 C 4.281700 4.672152 2.746327 4.645065 5.370192 18 H 4.816972 5.305343 3.421140 4.973960 5.888164 19 H 4.844419 4.749146 2.439234 5.553469 5.914347 11 12 13 14 15 11 O 0.000000 12 S 1.693504 0.000000 13 O 2.581407 1.460231 0.000000 14 C 1.431283 2.716103 3.590204 0.000000 15 H 1.992744 3.583663 4.416794 1.108908 0.000000 16 H 2.080237 3.060902 3.545669 1.106861 1.803844 17 C 2.725749 1.844288 2.630118 2.823703 3.916711 18 H 3.078485 2.457550 2.741989 2.932357 4.027194 19 H 3.686841 2.431408 2.997314 3.918140 5.001334 16 17 18 19 16 H 0.000000 17 C 2.892823 0.000000 18 H 2.570283 1.108864 0.000000 19 H 3.975741 1.104317 1.750875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521314 0.7036771 0.5779810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614809686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774238304717E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234568 0.000105236 0.000285030 2 6 -0.000184935 0.000022936 -0.000234881 3 6 -0.000036268 -0.000078665 -0.000409866 4 6 -0.000025392 -0.000061277 -0.000164560 5 6 -0.000080278 0.000024313 0.000309891 6 6 -0.000226716 0.000129320 0.000556624 7 1 -0.000022815 0.000016195 0.000041092 8 1 -0.000019842 0.000004853 -0.000038825 9 1 -0.000001823 0.000000311 0.000043088 10 1 -0.000009149 0.000012126 0.000085955 11 8 -0.000142769 -0.000263180 -0.000716693 12 16 0.001120482 0.000031962 0.000180615 13 8 -0.000171127 0.000525254 0.001239936 14 6 0.000062656 -0.000108093 -0.000348328 15 1 0.000005167 -0.000008913 -0.000027772 16 1 0.000018687 -0.000008433 -0.000036474 17 6 -0.000020056 -0.000279030 -0.000606701 18 1 -0.000017863 -0.000070592 -0.000066436 19 1 -0.000013390 0.000005676 -0.000091695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239936 RMS 0.000304308 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016690624 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22142 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944121 -1.084981 -0.231188 2 6 0 -1.674150 -1.560285 0.104017 3 6 0 -0.631391 -0.655638 0.350633 4 6 0 -0.874856 0.731326 0.270036 5 6 0 -2.148878 1.198420 -0.069044 6 6 0 -3.181743 0.290858 -0.320591 7 1 0 -3.751945 -1.789372 -0.426364 8 1 0 -1.495433 -2.631549 0.172251 9 1 0 -2.336200 2.268965 -0.144389 10 1 0 -4.171644 0.655646 -0.589375 11 8 0 1.350662 1.320531 -0.392943 12 16 0 1.920834 -0.271051 -0.471982 13 8 0 3.214892 -0.364445 0.198593 14 6 0 0.280906 1.666335 0.492965 15 1 0 0.061443 2.715722 0.209659 16 1 0 0.645687 1.643916 1.537718 17 6 0 0.740579 -1.117140 0.664812 18 1 0 1.011252 -0.906425 1.719515 19 1 0 0.873717 -2.208136 0.556402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423133 1.402338 0.000000 4 C 2.798581 2.432677 1.410475 0.000000 5 C 2.423350 2.804598 2.432370 1.398672 0.000000 6 C 1.399068 2.424842 2.801908 2.421689 1.397768 7 H 1.089422 2.156622 3.409829 3.887999 3.409458 8 H 2.157158 1.088210 2.163934 3.421053 3.892798 9 H 3.409700 3.893992 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890562 3.407804 2.157993 11 O 4.925222 4.206609 2.895977 2.395754 3.516618 12 S 4.938446 3.862358 2.708958 3.061247 4.345601 13 O 6.215894 5.034056 3.860286 4.234603 5.593229 14 C 4.300574 3.792704 2.498820 1.503238 2.537449 15 H 4.865502 4.616025 3.444701 2.195024 2.695440 16 H 4.843824 4.207618 2.885836 2.179883 3.254189 17 C 3.792211 2.518290 1.481214 2.486424 3.774827 18 H 4.413854 3.201368 2.152908 2.888014 4.197111 19 H 4.056804 2.667581 2.172082 3.432194 4.596943 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.409838 2.481824 0.000000 9 H 2.158447 4.307428 4.982187 0.000000 10 H 1.088678 2.486128 4.306720 2.483881 0.000000 11 O 4.648457 5.975719 4.902922 3.815004 5.565656 12 S 5.135655 5.872631 4.202127 4.968031 6.163671 13 O 6.451040 7.138474 5.227583 6.153626 7.498160 14 C 3.813626 5.389894 4.661549 2.760186 4.692351 15 H 4.084040 5.936525 5.569432 2.464475 4.775081 16 H 4.464672 5.914749 4.972775 3.480204 5.357974 17 C 4.282299 4.671759 2.745141 4.646189 5.370818 18 H 4.814221 5.298344 3.413730 4.976211 5.885020 19 H 4.843639 4.747414 2.437154 5.553297 5.913521 11 12 13 14 15 11 O 0.000000 12 S 1.692476 0.000000 13 O 2.581553 1.460473 0.000000 14 C 1.431360 2.715501 3.580363 0.000000 15 H 1.992931 3.583682 4.408151 1.108891 0.000000 16 H 2.080629 3.054830 3.525277 1.106832 1.803843 17 C 2.726405 1.844225 2.627953 2.826404 3.919084 18 H 3.088205 2.456358 2.731845 2.942265 4.037542 19 H 3.685136 2.430294 3.001388 3.920074 5.002439 16 17 18 19 16 H 0.000000 17 C 2.897308 0.000000 18 H 2.582813 1.109083 0.000000 19 H 3.981618 1.104424 1.751057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585875 0.7023430 0.5769198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372102477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775787176889E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207997 0.000101486 0.000255003 2 6 -0.000168634 0.000023362 -0.000229931 3 6 -0.000030987 -0.000071485 -0.000380333 4 6 -0.000021216 -0.000056172 -0.000144561 5 6 -0.000067975 0.000023837 0.000307862 6 6 -0.000202706 0.000121212 0.000526896 7 1 -0.000020383 0.000015114 0.000036145 8 1 -0.000018440 0.000005401 -0.000038100 9 1 -0.000000873 -0.000000279 0.000042890 10 1 -0.000006633 0.000010833 0.000081317 11 8 -0.000142864 -0.000263278 -0.000694967 12 16 0.001043831 0.000018043 0.000187042 13 8 -0.000199108 0.000513134 0.001165294 14 6 0.000065193 -0.000101557 -0.000334194 15 1 0.000005346 -0.000008566 -0.000027018 16 1 0.000018960 -0.000007378 -0.000035924 17 6 -0.000015926 -0.000264101 -0.000567209 18 1 -0.000016935 -0.000066823 -0.000064152 19 1 -0.000012654 0.000007216 -0.000086058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165294 RMS 0.000287667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017691155 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49068 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948899 -1.082820 -0.226020 2 6 0 -1.677129 -1.560080 0.099209 3 6 0 -0.631878 -0.657204 0.342604 4 6 0 -0.874722 0.730057 0.267189 5 6 0 -2.150566 1.199232 -0.062467 6 6 0 -3.186044 0.293510 -0.309419 7 1 0 -3.758590 -1.785956 -0.417903 8 1 0 -1.498954 -2.631724 0.162821 9 1 0 -2.337289 2.270170 -0.133597 10 1 0 -4.177509 0.659971 -0.569996 11 8 0 1.348186 1.316527 -0.404152 12 16 0 1.928353 -0.270926 -0.471071 13 8 0 3.213448 -0.356313 0.218082 14 6 0 0.282378 1.664312 0.485875 15 1 0 0.062720 2.713664 0.202665 16 1 0 0.650826 1.642239 1.529316 17 6 0 0.739767 -1.122637 0.652670 18 1 0 1.008451 -0.922219 1.710114 19 1 0 0.870881 -2.212975 0.534568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423441 1.402489 0.000000 4 C 2.798569 2.432448 1.410375 0.000000 5 C 2.423189 2.804297 2.432458 1.398776 0.000000 6 C 1.399099 2.424788 2.802277 2.421830 1.397688 7 H 1.089413 2.156596 3.410100 3.887978 3.409314 8 H 2.156998 1.088216 2.163994 3.420838 3.892503 9 H 3.409567 3.893691 3.421216 2.161407 1.089419 10 H 2.159889 3.410039 3.890924 3.407960 2.157982 11 O 4.924788 4.204851 2.893772 2.394988 3.517353 12 S 4.950435 3.871258 2.714049 3.066631 4.354986 13 O 6.220897 5.037949 3.859090 4.230336 5.592054 14 C 4.300544 3.792873 2.499166 1.503176 2.536966 15 H 4.864865 4.615481 3.444532 2.194916 2.694890 16 H 4.844086 4.209445 2.888088 2.179986 3.252357 17 C 3.792089 2.517750 1.481276 2.487499 3.775781 18 H 4.408518 3.195970 2.151975 2.891088 4.197854 19 H 4.055424 2.666114 2.171533 3.432210 4.596602 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409733 2.481637 0.000000 9 H 2.158352 4.307329 4.981891 0.000000 10 H 1.088667 2.486199 4.306615 2.483867 0.000000 11 O 4.649170 5.975346 4.900649 3.816459 5.567035 12 S 5.147988 5.885531 4.209706 4.976622 6.177209 13 O 6.453993 7.145465 5.233286 6.150835 7.502009 14 C 3.813338 5.389860 4.661914 2.759251 4.691925 15 H 4.083362 5.935832 5.568985 2.463697 4.774327 16 H 4.463361 5.914992 4.975503 3.476839 5.355817 17 C 4.282883 4.671332 2.743934 4.647326 5.371426 18 H 4.811476 5.291425 3.406407 4.978413 5.881871 19 H 4.842874 4.745688 2.435091 5.553143 5.912709 11 12 13 14 15 11 O 0.000000 12 S 1.691473 0.000000 13 O 2.581622 1.460716 0.000000 14 C 1.431450 2.714798 3.570127 0.000000 15 H 1.993148 3.583613 4.399100 1.108872 0.000000 16 H 2.081033 3.048578 3.504365 1.106802 1.803836 17 C 2.727007 1.844164 2.625874 2.829154 3.921492 18 H 3.097987 2.455192 2.721841 2.952302 4.048018 19 H 3.683260 2.429220 3.005824 3.921997 5.003504 16 17 18 19 16 H 0.000000 17 C 2.901889 0.000000 18 H 2.595578 1.109300 0.000000 19 H 3.987558 1.104525 1.751252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647513 0.7010978 0.5759462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172733844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777250263147E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184705 0.000097305 0.000229671 2 6 -0.000154492 0.000023578 -0.000222786 3 6 -0.000026402 -0.000065213 -0.000353258 4 6 -0.000017403 -0.000051716 -0.000128489 5 6 -0.000056440 0.000022522 0.000301751 6 6 -0.000180878 0.000112961 0.000497753 7 1 -0.000018202 0.000014137 0.000032049 8 1 -0.000017239 0.000005880 -0.000036992 9 1 0.000000054 -0.000000893 0.000042108 10 1 -0.000004305 0.000009559 0.000076815 11 8 -0.000138518 -0.000260028 -0.000666576 12 16 0.000971345 0.000007973 0.000192308 13 8 -0.000222888 0.000498057 0.001090617 14 6 0.000066193 -0.000095129 -0.000320047 15 1 0.000005400 -0.000008221 -0.000026316 16 1 0.000018751 -0.000006339 -0.000035126 17 6 -0.000012193 -0.000249966 -0.000530515 18 1 -0.000016136 -0.000063283 -0.000062181 19 1 -0.000011943 0.000008815 -0.000080786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090617 RMS 0.000271278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018831374 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75994 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953453 -1.080648 -0.221068 2 6 0 -1.679988 -1.559848 0.094288 3 6 0 -0.632311 -0.658747 0.334681 4 6 0 -0.874506 0.728804 0.264495 5 6 0 -2.152117 1.200045 -0.055670 6 6 0 -3.190124 0.296157 -0.298231 7 1 0 -3.764932 -1.782535 -0.409904 8 1 0 -1.502369 -2.631861 0.153157 9 1 0 -2.338243 2.271370 -0.122434 10 1 0 -4.183084 0.664276 -0.550606 11 8 0 1.345668 1.312367 -0.415522 12 16 0 1.935718 -0.270874 -0.470083 13 8 0 3.211557 -0.347961 0.237517 14 6 0 0.283946 1.662325 0.478687 15 1 0 0.064075 2.711598 0.195435 16 1 0 0.656193 1.640757 1.520758 17 6 0 0.738987 -1.128150 0.640602 18 1 0 1.005691 -0.938095 1.700684 19 1 0 0.868057 -2.217727 0.512739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423748 1.402639 0.000000 4 C 2.798555 2.432220 1.410277 0.000000 5 C 2.423027 2.803998 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802646 2.421968 1.397608 7 H 1.089404 2.156570 3.410369 3.887955 3.409170 8 H 2.156839 1.088222 2.164054 3.420625 3.892209 9 H 3.409433 3.893391 3.421219 2.161423 1.089420 10 H 2.159941 3.410000 3.891286 3.408114 2.157971 11 O 4.924102 4.202870 2.891452 2.394189 3.518041 12 S 4.962030 3.879858 2.718983 3.071860 4.364143 13 O 6.225310 5.041468 3.857636 4.225644 5.590285 14 C 4.300501 3.793045 2.499528 1.503114 2.536462 15 H 4.864163 4.614893 3.444354 2.194807 2.694318 16 H 4.844538 4.211464 2.890457 2.180113 3.250531 17 C 3.791945 2.517193 1.481346 2.488593 3.776741 18 H 4.403212 3.190604 2.151058 2.894189 4.198592 19 H 4.054055 2.664665 2.170998 3.432229 4.596272 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409628 2.481449 0.000000 9 H 2.158256 4.307229 4.981597 0.000000 10 H 1.088657 2.486268 4.306511 2.483852 0.000000 11 O 4.649715 5.974670 4.898127 3.817956 5.568246 12 S 5.159973 5.897979 4.217005 4.985039 6.190374 13 O 6.456271 7.151822 5.238742 6.147417 7.505097 14 C 3.813028 5.389811 4.662288 2.758289 4.691471 15 H 4.082631 5.935062 5.568491 2.462920 4.773517 16 H 4.462155 5.915465 4.978453 3.473384 5.353752 17 C 4.283454 4.670875 2.742704 4.648473 5.372015 18 H 4.808732 5.284553 3.399125 4.980594 5.878714 19 H 4.842120 4.743970 2.433048 5.552999 5.911909 11 12 13 14 15 11 O 0.000000 12 S 1.690499 0.000000 13 O 2.581606 1.460961 0.000000 14 C 1.431550 2.713997 3.559539 0.000000 15 H 1.993389 3.583449 4.389683 1.108851 0.000000 16 H 2.081441 3.042198 3.483044 1.106772 1.803825 17 C 2.727560 1.844101 2.623886 2.831966 3.923946 18 H 3.107811 2.454051 2.712003 2.962495 4.058654 19 H 3.681215 2.428184 3.010609 3.923921 5.004530 16 17 18 19 16 H 0.000000 17 C 2.906609 0.000000 18 H 2.608640 1.109516 0.000000 19 H 3.993607 1.104621 1.751461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706285 0.6999338 0.5750522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011350256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778628613591E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164113 0.000092697 0.000208286 2 6 -0.000142116 0.000023615 -0.000213726 3 6 -0.000022431 -0.000059668 -0.000328197 4 6 -0.000014071 -0.000047740 -0.000115640 5 6 -0.000045702 0.000020543 0.000292160 6 6 -0.000160967 0.000104606 0.000469011 7 1 -0.000016220 0.000013230 0.000028674 8 1 -0.000016198 0.000006288 -0.000035553 9 1 0.000000939 -0.000001508 0.000040824 10 1 -0.000002136 0.000008303 0.000072412 11 8 -0.000130681 -0.000253738 -0.000632897 12 16 0.000902586 0.000001207 0.000196477 13 8 -0.000242738 0.000479912 0.001016041 14 6 0.000065824 -0.000088754 -0.000305695 15 1 0.000005340 -0.000007870 -0.000025617 16 1 0.000018150 -0.000005329 -0.000034079 17 6 -0.000008771 -0.000236387 -0.000496163 18 1 -0.000015446 -0.000059921 -0.000060512 19 1 -0.000011251 0.000010514 -0.000075805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016041 RMS 0.000255050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020145451 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.02921 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957816 -1.078473 -0.216275 2 6 0 -1.682747 -1.559593 0.089284 3 6 0 -0.632696 -0.660273 0.326836 4 6 0 -0.874207 0.727557 0.261905 5 6 0 -2.153529 1.200850 -0.048706 6 6 0 -3.194000 0.298790 -0.287021 7 1 0 -3.771020 -1.779112 -0.402251 8 1 0 -1.505706 -2.631963 0.143321 9 1 0 -2.339050 2.272550 -0.110986 10 1 0 -4.188388 0.668549 -0.531191 11 8 0 1.343158 1.308081 -0.426981 12 16 0 1.942940 -0.270874 -0.469019 13 8 0 3.209230 -0.339419 0.256886 14 6 0 0.285591 1.660375 0.471396 15 1 0 0.065487 2.709525 0.187951 16 1 0 0.661706 1.639483 1.512060 17 6 0 0.738234 -1.133688 0.628570 18 1 0 1.002958 -0.954094 1.691194 19 1 0 0.865244 -2.222398 0.490844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424055 1.402789 0.000000 4 C 2.798540 2.431994 1.410183 0.000000 5 C 2.422864 2.803698 2.432641 1.398982 0.000000 6 C 1.399157 2.424681 2.803016 2.422106 1.397528 7 H 1.089396 2.156543 3.410637 3.887932 3.409024 8 H 2.156679 1.088228 2.164113 3.420413 3.891915 9 H 3.409298 3.893092 3.421225 2.161438 1.089421 10 H 2.159992 3.409962 3.891648 3.408266 2.157959 11 O 4.923252 4.200736 2.889057 2.393382 3.518722 12 S 4.973279 3.888201 2.723769 3.076920 4.373065 13 O 6.229168 5.044636 3.855935 4.220535 5.587933 14 C 4.300449 3.793225 2.499911 1.503052 2.535936 15 H 4.863402 4.614263 3.444167 2.194696 2.693722 16 H 4.845138 4.213649 2.892941 2.180258 3.248683 17 C 3.791780 2.516620 1.481423 2.489708 3.777706 18 H 4.397912 3.185240 2.150155 2.897338 4.199338 19 H 4.052698 2.663235 2.170474 3.432249 4.595947 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409522 2.481260 0.000000 9 H 2.158160 4.307126 4.981303 0.000000 10 H 1.088646 2.486336 4.306406 2.483836 0.000000 11 O 4.650167 5.973791 4.895428 3.819517 5.569368 12 S 5.171633 5.910040 4.224081 4.993259 6.203190 13 O 6.457901 7.157588 5.243975 6.143380 7.507451 14 C 3.812697 5.389751 4.662675 2.757293 4.690990 15 H 4.081849 5.934221 5.567956 2.462135 4.772651 16 H 4.461011 5.916117 4.981603 3.469811 5.351729 17 C 4.284012 4.670389 2.741453 4.649632 5.372589 18 H 4.805986 5.277692 3.391836 4.982780 5.875546 19 H 4.841375 4.742263 2.431032 5.552860 5.911118 11 12 13 14 15 11 O 0.000000 12 S 1.689558 0.000000 13 O 2.581502 1.461206 0.000000 14 C 1.431657 2.713100 3.548641 0.000000 15 H 1.993647 3.583186 4.379946 1.108829 0.000000 16 H 2.081845 3.035736 3.461414 1.106743 1.803810 17 C 2.728068 1.844035 2.621990 2.834850 3.926451 18 H 3.117665 2.452931 2.702351 2.972872 4.069483 19 H 3.679005 2.427181 3.015728 3.925850 5.005518 16 17 18 19 16 H 0.000000 17 C 2.911509 0.000000 18 H 2.622057 1.109730 0.000000 19 H 3.999803 1.104712 1.751684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762234 0.6988440 0.5742299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882951169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779922774073E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145692 0.000087662 0.000190173 2 6 -0.000131204 0.000023494 -0.000203038 3 6 -0.000018983 -0.000054667 -0.000304737 4 6 -0.000011257 -0.000044118 -0.000105367 5 6 -0.000035812 0.000018061 0.000279661 6 6 -0.000142734 0.000096223 0.000440496 7 1 -0.000014399 0.000012366 0.000025881 8 1 -0.000015278 0.000006623 -0.000033835 9 1 0.000001765 -0.000002104 0.000039131 10 1 -0.000000104 0.000007066 0.000068073 11 8 -0.000120223 -0.000244760 -0.000595202 12 16 0.000837113 -0.000002817 0.000199580 13 8 -0.000258840 0.000458775 0.000941709 14 6 0.000064251 -0.000082412 -0.000290973 15 1 0.000005180 -0.000007512 -0.000024883 16 1 0.000017244 -0.000004362 -0.000032795 17 6 -0.000005608 -0.000223169 -0.000463698 18 1 -0.000014844 -0.000056689 -0.000059133 19 1 -0.000010577 0.000012340 -0.000071043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941709 RMS 0.000238927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021669964 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962014 -1.076299 -0.211586 2 6 0 -1.685428 -1.559321 0.084228 3 6 0 -0.633036 -0.661786 0.319043 4 6 0 -0.873825 0.726312 0.259375 5 6 0 -2.154802 1.201636 -0.041621 6 6 0 -3.197684 0.301400 -0.275784 7 1 0 -3.776897 -1.775693 -0.394835 8 1 0 -1.508992 -2.632032 0.133371 9 1 0 -2.339702 2.273700 -0.099332 10 1 0 -4.193438 0.672782 -0.511741 11 8 0 1.340698 1.303700 -0.438466 12 16 0 1.950031 -0.270908 -0.467878 13 8 0 3.206473 -0.330718 0.276179 14 6 0 0.287296 1.658466 0.463999 15 1 0 0.066937 2.707443 0.180198 16 1 0 0.667296 1.638424 1.503239 17 6 0 0.737506 -1.139258 0.616536 18 1 0 1.000241 -0.970256 1.681610 19 1 0 0.862439 -2.226986 0.468815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424361 1.402938 0.000000 4 C 2.798526 2.431767 1.410091 0.000000 5 C 2.422698 2.803396 2.432734 1.399083 0.000000 6 C 1.399185 2.424626 2.803385 2.422244 1.397448 7 H 1.089388 2.156516 3.410905 3.887910 3.408876 8 H 2.156518 1.088234 2.164172 3.420203 3.891619 9 H 3.409159 3.892790 3.421232 2.161453 1.089422 10 H 2.160043 3.409924 3.892010 3.408419 2.157947 11 O 4.922316 4.198516 2.886621 2.392586 3.519435 12 S 4.984227 3.896330 2.728418 3.081802 4.381750 13 O 6.232499 5.047475 3.853994 4.215023 5.585013 14 C 4.300392 3.793417 2.500319 1.502991 2.535387 15 H 4.862586 4.613596 3.443973 2.194581 2.693099 16 H 4.845847 4.215978 2.895539 2.180412 3.246785 17 C 3.791596 2.516031 1.481508 2.490843 3.778677 18 H 4.392596 3.179850 2.149264 2.900555 4.200112 19 H 4.051353 2.661824 2.169960 3.432265 4.595621 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409415 2.481070 0.000000 9 H 2.158063 4.307021 4.981007 0.000000 10 H 1.088635 2.486404 4.306300 2.483819 0.000000 11 O 4.650589 5.972800 4.892618 3.821159 5.570466 12 S 5.182992 5.921774 4.230986 5.001266 6.215681 13 O 6.458906 7.162798 5.249005 6.138735 7.509096 14 C 3.812347 5.389685 4.663082 2.756261 4.690482 15 H 4.081019 5.933315 5.567382 2.461338 4.771732 16 H 4.459891 5.916902 4.984933 3.466100 5.349705 17 C 4.284560 4.669877 2.740178 4.650802 5.373147 18 H 4.803236 5.270806 3.384493 4.985000 5.872365 19 H 4.840637 4.740569 2.429047 5.552718 5.910333 11 12 13 14 15 11 O 0.000000 12 S 1.688651 0.000000 13 O 2.581309 1.461453 0.000000 14 C 1.431767 2.712114 3.537474 0.000000 15 H 1.993917 3.582823 4.369934 1.108808 0.000000 16 H 2.082241 3.029233 3.439566 1.106717 1.803793 17 C 2.728537 1.843963 2.620187 2.837819 3.929016 18 H 3.127540 2.451833 2.692899 2.983462 4.080535 19 H 3.676633 2.426209 3.021165 3.927792 5.006467 16 17 18 19 16 H 0.000000 17 C 2.916622 0.000000 18 H 2.635883 1.109943 0.000000 19 H 4.006183 1.104799 1.751922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815382 0.6978223 0.5734725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782961555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781133009165E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129048 0.000082253 0.000174662 2 6 -0.000121431 0.000023247 -0.000191021 3 6 -0.000015992 -0.000050104 -0.000282525 4 6 -0.000009029 -0.000040724 -0.000097084 5 6 -0.000026740 0.000015229 0.000264816 6 6 -0.000125983 0.000087854 0.000412083 7 1 -0.000012703 0.000011527 0.000023568 8 1 -0.000014451 0.000006886 -0.000031879 9 1 0.000002521 -0.000002667 0.000037092 10 1 0.000001801 0.000005851 0.000063776 11 8 -0.000107949 -0.000233489 -0.000554604 12 16 0.000774530 -0.000004627 0.000201615 13 8 -0.000271353 0.000434849 0.000867781 14 6 0.000061670 -0.000076097 -0.000275768 15 1 0.000004939 -0.000007145 -0.000024080 16 1 0.000016112 -0.000003447 -0.000031298 17 6 -0.000002662 -0.000210165 -0.000432680 18 1 -0.000014314 -0.000053542 -0.000058021 19 1 -0.000009918 0.000014311 -0.000066433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867781 RMS 0.000222889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023451239 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56775 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966071 -1.074133 -0.206954 2 6 0 -1.688045 -1.559034 0.079147 3 6 0 -0.633335 -0.663292 0.311283 4 6 0 -0.873359 0.725062 0.256866 5 6 0 -2.155936 1.202395 -0.034456 6 6 0 -3.201191 0.303980 -0.264517 7 1 0 -3.782599 -1.772283 -0.387560 8 1 0 -1.512248 -2.632071 0.123359 9 1 0 -2.340194 2.274811 -0.087542 10 1 0 -4.198249 0.676967 -0.492245 11 8 0 1.338326 1.299253 -0.449926 12 16 0 1.957000 -0.270958 -0.466661 13 8 0 3.203295 -0.321890 0.295392 14 6 0 0.289047 1.656600 0.456492 15 1 0 0.068408 2.705355 0.172165 16 1 0 0.672900 1.637587 1.494311 17 6 0 0.736799 -1.144867 0.604462 18 1 0 0.997532 -0.986620 1.671899 19 1 0 0.859642 -2.231490 0.446582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424669 1.403088 0.000000 4 C 2.798513 2.431541 1.410001 0.000000 5 C 2.422531 2.803091 2.432826 1.399185 0.000000 6 C 1.399211 2.424569 2.803755 2.422385 1.397367 7 H 1.089380 2.156489 3.411173 3.887890 3.408727 8 H 2.156358 1.088240 2.164230 3.419992 3.891320 9 H 3.409018 3.892486 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892372 3.408573 2.157935 11 O 4.921365 4.196266 2.884175 2.391819 3.520208 12 S 4.994914 3.904280 2.732939 3.086499 4.390195 13 O 6.235326 5.049999 3.851822 4.209121 5.581541 14 C 4.300333 3.793625 2.500755 1.502931 2.534813 15 H 4.861720 4.612894 3.443774 2.194461 2.692450 16 H 4.846631 4.218428 2.898249 2.180571 3.244817 17 C 3.791392 2.515425 1.481599 2.492001 3.779653 18 H 4.387243 3.174404 2.148382 2.903861 4.200928 19 H 4.050021 2.660436 2.169454 3.432272 4.595289 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409307 2.480880 0.000000 9 H 2.157964 4.306914 4.980709 0.000000 10 H 1.088625 2.486472 4.306193 2.483800 0.000000 11 O 4.651038 5.971774 4.889758 3.822896 5.571596 12 S 5.194068 5.933230 4.237765 5.009046 6.227865 13 O 6.459307 7.167480 5.253843 6.133495 7.510055 14 C 3.811980 5.389616 4.663512 2.755189 4.689948 15 H 4.080143 5.932350 5.566773 2.460524 4.770761 16 H 4.458762 5.917779 4.988422 3.462231 5.347643 17 C 4.285096 4.669338 2.738877 4.651983 5.373690 18 H 4.800482 5.263866 3.377052 4.987281 5.869172 19 H 4.839900 4.738888 2.427097 5.552566 5.909550 11 12 13 14 15 11 O 0.000000 12 S 1.687780 0.000000 13 O 2.581030 1.461701 0.000000 14 C 1.431878 2.711043 3.526076 0.000000 15 H 1.994194 3.582361 4.359691 1.108787 0.000000 16 H 2.082623 3.022724 3.417580 1.106694 1.803776 17 C 2.728973 1.843885 2.618476 2.840879 3.931645 18 H 3.137435 2.450753 2.683659 2.994291 4.091839 19 H 3.674101 2.425262 3.026902 3.929749 5.007374 16 17 18 19 16 H 0.000000 17 C 2.921979 0.000000 18 H 2.650166 1.110155 0.000000 19 H 4.012775 1.104883 1.752175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865734 0.6968634 0.5727736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707267013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782259474366E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113826 0.000076513 0.000161173 2 6 -0.000112571 0.000022891 -0.000177944 3 6 -0.000013383 -0.000045865 -0.000261256 4 6 -0.000007381 -0.000037482 -0.000090256 5 6 -0.000018515 0.000012181 0.000248119 6 6 -0.000110540 0.000079576 0.000383697 7 1 -0.000011102 0.000010703 0.000021625 8 1 -0.000013688 0.000007080 -0.000029744 9 1 0.000003198 -0.000003185 0.000034784 10 1 0.000003592 0.000004663 0.000059497 11 8 -0.000094562 -0.000220331 -0.000512102 12 16 0.000714515 -0.000004752 0.000202654 13 8 -0.000280461 0.000408453 0.000794380 14 6 0.000058270 -0.000069825 -0.000260013 15 1 0.000004633 -0.000006772 -0.000023185 16 1 0.000014817 -0.000002596 -0.000029620 17 6 0.000000118 -0.000197252 -0.000402745 18 1 -0.000013841 -0.000050439 -0.000057154 19 1 -0.000009274 0.000016439 -0.000061910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794380 RMS 0.000206942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025552913 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83702 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970006 -1.071980 -0.202335 2 6 0 -1.690613 -1.558737 0.074065 3 6 0 -0.633596 -0.664793 0.303534 4 6 0 -0.872812 0.723806 0.254345 5 6 0 -2.156933 1.203122 -0.027250 6 6 0 -3.204529 0.306524 -0.253216 7 1 0 -3.788154 -1.768887 -0.380339 8 1 0 -1.515490 -2.632082 0.113333 9 1 0 -2.340520 2.275875 -0.075680 10 1 0 -4.202830 0.681094 -0.472698 11 8 0 1.336072 1.294768 -0.461318 12 16 0 1.963858 -0.271008 -0.465367 13 8 0 3.199700 -0.312970 0.314523 14 6 0 0.290831 1.654782 0.448876 15 1 0 0.069884 2.703261 0.163847 16 1 0 0.678465 1.636977 1.485290 17 6 0 0.736112 -1.150519 0.592316 18 1 0 0.994822 -1.003219 1.662029 19 1 0 0.856852 -2.235907 0.424084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424978 1.403238 0.000000 4 C 2.798504 2.431316 1.409911 0.000000 5 C 2.422360 2.802781 2.432916 1.399287 0.000000 6 C 1.399236 2.424510 2.804126 2.422528 1.397285 7 H 1.089372 2.156462 3.411443 3.887873 3.408576 8 H 2.156197 1.088247 2.164288 3.419782 3.891016 9 H 3.408874 3.892178 3.421245 2.161481 1.089425 10 H 2.160143 3.409843 3.892734 3.408729 2.157923 11 O 4.920455 4.194037 2.881747 2.391096 3.521065 12 S 5.005373 3.912082 2.737342 3.091009 4.398400 13 O 6.237669 5.052218 3.849423 4.202842 5.577532 14 C 4.300275 3.793851 2.501223 1.502872 2.534214 15 H 4.860809 4.612161 3.443571 2.194335 2.691774 16 H 4.847460 4.220980 2.901068 2.180727 3.242760 17 C 3.791168 2.514800 1.481697 2.493182 3.780635 18 H 4.381832 3.168878 2.147507 2.907276 4.201805 19 H 4.048700 2.659069 2.168956 3.432266 4.594946 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409196 2.480690 0.000000 9 H 2.157863 4.306804 4.980406 0.000000 10 H 1.088614 2.486542 4.306085 2.483778 0.000000 11 O 4.651558 5.970782 4.886899 3.824737 5.572806 12 S 5.204879 5.944452 4.244459 5.016586 6.239759 13 O 6.459121 7.171655 5.258496 6.127675 7.510348 14 C 3.811597 5.389548 4.663968 2.754074 4.689388 15 H 4.079224 5.931332 5.566134 2.459691 4.769742 16 H 4.457595 5.918714 4.992051 3.458191 5.345510 17 C 4.285621 4.668771 2.737548 4.653177 5.374218 18 H 4.797722 5.256841 3.369469 4.989649 5.865966 19 H 4.839164 4.737224 2.425187 5.552398 5.908765 11 12 13 14 15 11 O 0.000000 12 S 1.686945 0.000000 13 O 2.580670 1.461949 0.000000 14 C 1.431989 2.709894 3.514487 0.000000 15 H 1.994471 3.581804 4.349264 1.108768 0.000000 16 H 2.082987 3.016240 3.395528 1.106676 1.803758 17 C 2.729381 1.843798 2.616853 2.844040 3.934344 18 H 3.147347 2.449689 2.674640 3.005381 4.103420 19 H 3.671410 2.424338 3.032924 3.931724 5.008235 16 17 18 19 16 H 0.000000 17 C 2.927603 0.000000 18 H 2.664949 1.110367 0.000000 19 H 4.019603 1.104965 1.752445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913273 0.6959628 0.5721280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652241934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783302344524E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099778 0.000070527 0.000149189 2 6 -0.000104373 0.000022460 -0.000164077 3 6 -0.000011103 -0.000041910 -0.000240666 4 6 -0.000006314 -0.000034304 -0.000084451 5 6 -0.000011117 0.000009038 0.000230068 6 6 -0.000096277 0.000071428 0.000355279 7 1 -0.000009572 0.000009886 0.000019959 8 1 -0.000012968 0.000007208 -0.000027475 9 1 0.000003791 -0.000003649 0.000032270 10 1 0.000005278 0.000003510 0.000055217 11 8 -0.000080684 -0.000205680 -0.000468535 12 16 0.000656755 -0.000003686 0.000202692 13 8 -0.000286274 0.000379969 0.000721686 14 6 0.000054239 -0.000063624 -0.000243691 15 1 0.000004280 -0.000006395 -0.000022183 16 1 0.000013418 -0.000001818 -0.000027794 17 6 0.000002754 -0.000184335 -0.000373563 18 1 -0.000013415 -0.000047352 -0.000056509 19 1 -0.000008640 0.000018728 -0.000057416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721686 RMS 0.000191109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028055374 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10629 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973834 -1.069845 -0.197692 2 6 0 -1.693141 -1.558432 0.069007 3 6 0 -0.633823 -0.666289 0.295782 4 6 0 -0.872186 0.722540 0.251784 5 6 0 -2.157794 1.203811 -0.020033 6 6 0 -3.207707 0.309024 -0.241882 7 1 0 -3.793587 -1.765513 -0.373097 8 1 0 -1.518732 -2.632070 0.103339 9 1 0 -2.340679 2.276886 -0.063801 10 1 0 -4.207192 0.685156 -0.453097 11 8 0 1.333963 1.290268 -0.472606 12 16 0 1.970613 -0.271045 -0.463998 13 8 0 3.195693 -0.303988 0.333569 14 6 0 0.292635 1.653015 0.441151 15 1 0 0.071350 2.701164 0.155240 16 1 0 0.683948 1.636599 1.476191 17 6 0 0.735444 -1.156216 0.580065 18 1 0 0.992108 -1.020087 1.651967 19 1 0 0.854068 -2.240227 0.401263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425289 1.403388 0.000000 4 C 2.798499 2.431092 1.409823 0.000000 5 C 2.422188 2.802466 2.433003 1.399390 0.000000 6 C 1.399260 2.424449 2.804496 2.422676 1.397203 7 H 1.089364 2.156435 3.411715 3.887861 3.408424 8 H 2.156035 1.088254 2.164346 3.419571 3.890707 9 H 3.408727 3.891864 3.421248 2.161494 1.089428 10 H 2.160192 3.409799 3.893096 3.408888 2.157911 11 O 4.919637 4.191873 2.879361 2.390429 3.522026 12 S 5.015631 3.919764 2.741636 3.095329 4.406365 13 O 6.239539 5.054139 3.846802 4.196200 5.572999 14 C 4.300222 3.794099 2.501725 1.502814 2.533590 15 H 4.859857 4.611401 3.443365 2.194204 2.691072 16 H 4.848308 4.223617 2.903994 2.180878 3.240600 17 C 3.790925 2.514156 1.481802 2.494388 3.781623 18 H 4.376347 3.163248 2.146640 2.910817 4.202759 19 H 4.047392 2.657727 2.168462 3.432243 4.594584 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409083 2.480499 0.000000 9 H 2.157761 4.306691 4.980098 0.000000 10 H 1.088604 2.486613 4.305975 2.483753 0.000000 11 O 4.652187 5.969880 4.884089 3.826687 5.574132 12 S 5.215440 5.955476 4.251099 5.023878 6.251377 13 O 6.458364 7.175338 5.262963 6.121293 7.509991 14 C 3.811199 5.389484 4.664453 2.752914 4.688803 15 H 4.078266 5.930268 5.565468 2.458836 4.768677 16 H 4.456367 5.919674 4.995804 3.453970 5.343280 17 C 4.286136 4.668177 2.736188 4.654384 5.374731 18 H 4.794960 5.249706 3.361705 4.992130 5.862753 19 H 4.838423 4.735577 2.423321 5.552208 5.907974 11 12 13 14 15 11 O 0.000000 12 S 1.686148 0.000000 13 O 2.580234 1.462198 0.000000 14 C 1.432097 2.708674 3.502739 0.000000 15 H 1.994746 3.581157 4.338694 1.108750 0.000000 16 H 2.083332 3.009808 3.373474 1.106663 1.803742 17 C 2.729767 1.843703 2.615317 2.847307 3.937116 18 H 3.157280 2.448641 2.665851 3.016755 4.115300 19 H 3.668562 2.423433 3.039213 3.933718 5.009044 16 17 18 19 16 H 0.000000 17 C 2.933515 0.000000 18 H 2.680269 1.110577 0.000000 19 H 4.026686 1.105044 1.752729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957968 0.6951168 0.5715311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614737332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784261903340E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086651 0.000064333 0.000138245 2 6 -0.000096724 0.000021958 -0.000149690 3 6 -0.000009108 -0.000038134 -0.000220582 4 6 -0.000005783 -0.000031173 -0.000079274 5 6 -0.000004567 0.000005885 0.000211075 6 6 -0.000083061 0.000063522 0.000326825 7 1 -0.000008100 0.000009074 0.000018492 8 1 -0.000012273 0.000007275 -0.000025106 9 1 0.000004293 -0.000004056 0.000029603 10 1 0.000006852 0.000002397 0.000050944 11 8 -0.000066815 -0.000189975 -0.000424665 12 16 0.000601063 -0.000001804 0.000201821 13 8 -0.000288971 0.000349817 0.000649816 14 6 0.000049717 -0.000057515 -0.000226781 15 1 0.000003899 -0.000006019 -0.000021066 16 1 0.000011972 -0.000001120 -0.000025850 17 6 0.000005307 -0.000171406 -0.000344842 18 1 -0.000013026 -0.000044236 -0.000056059 19 1 -0.000008025 0.000021176 -0.000052906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649816 RMS 0.000175429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031062470 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37556 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977566 -1.067734 -0.192992 2 6 0 -1.695638 -1.558122 0.063994 3 6 0 -0.634018 -0.667783 0.288015 4 6 0 -0.871483 0.721264 0.249160 5 6 0 -2.158521 1.204457 -0.012835 6 6 0 -3.210731 0.311475 -0.230513 7 1 0 -3.798913 -1.762167 -0.365767 8 1 0 -1.521984 -2.632036 0.093417 9 1 0 -2.340671 2.277839 -0.051956 10 1 0 -4.211341 0.689146 -0.433443 11 8 0 1.332019 1.285778 -0.483762 12 16 0 1.977272 -0.271057 -0.462553 13 8 0 3.191280 -0.294976 0.352530 14 6 0 0.294448 1.651303 0.433317 15 1 0 0.072791 2.699067 0.146345 16 1 0 0.689311 1.636456 1.467025 17 6 0 0.734793 -1.161961 0.567683 18 1 0 0.989385 -1.037252 1.641683 19 1 0 0.851290 -2.244443 0.378064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425603 1.403540 0.000000 4 C 2.798500 2.430868 1.409734 0.000000 5 C 2.422013 2.802143 2.433085 1.399495 0.000000 6 C 1.399283 2.424384 2.804866 2.422829 1.397121 7 H 1.089357 2.156408 3.411989 3.887854 3.408270 8 H 2.155873 1.088261 2.164403 3.419360 3.890391 9 H 3.408576 3.891544 3.421248 2.161507 1.089430 10 H 2.160242 3.409754 3.893456 3.409051 2.157899 11 O 4.918952 4.189810 2.877037 2.389827 3.523104 12 S 5.025712 3.927347 2.745829 3.099458 4.414088 13 O 6.240947 5.055765 3.843963 4.189209 5.567959 14 C 4.300175 3.794371 2.502264 1.502758 2.532939 15 H 4.858870 4.610616 3.443157 2.194067 2.690344 16 H 4.849153 4.226323 2.907022 2.181020 3.238326 17 C 3.790661 2.513491 1.481913 2.495619 3.782618 18 H 4.370774 3.157492 2.145777 2.914503 4.203808 19 H 4.046095 2.656411 2.167972 3.432197 4.594200 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408966 2.480308 0.000000 9 H 2.157655 4.306576 4.979784 0.000000 10 H 1.088593 2.486687 4.305864 2.483724 0.000000 11 O 4.652954 5.969117 4.881366 3.828746 5.575602 12 S 5.225760 5.966330 4.257712 5.030914 6.262728 13 O 6.457048 7.178538 5.267243 6.114366 7.508998 14 C 3.810787 5.389427 4.664970 2.751707 4.688193 15 H 4.077271 5.929162 5.564779 2.457957 4.767570 16 H 4.455058 5.920635 4.999664 3.449560 5.340933 17 C 4.286641 4.667554 2.734792 4.655605 5.375229 18 H 4.792198 5.242439 3.353721 4.994749 5.859535 19 H 4.837675 4.733948 2.421504 5.551988 5.907175 11 12 13 14 15 11 O 0.000000 12 S 1.685389 0.000000 13 O 2.579732 1.462446 0.000000 14 C 1.432200 2.707387 3.490869 0.000000 15 H 1.995013 3.580424 4.328022 1.108735 0.000000 16 H 2.083655 3.003451 3.351474 1.106656 1.803727 17 C 2.730136 1.843597 2.613864 2.850686 3.939963 18 H 3.167236 2.447608 2.657297 3.028434 4.127500 19 H 3.665556 2.422545 3.045755 3.935729 5.009794 16 17 18 19 16 H 0.000000 17 C 2.939732 0.000000 18 H 2.696157 1.110787 0.000000 19 H 4.034036 1.105121 1.753030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999774 0.6943223 0.5709791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592060298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785138604467E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074295 0.000058023 0.000127955 2 6 -0.000089462 0.000021409 -0.000135005 3 6 -0.000007357 -0.000034536 -0.000200831 4 6 -0.000005744 -0.000028040 -0.000074393 5 6 0.000001155 0.000002811 0.000191498 6 6 -0.000070825 0.000055884 0.000298370 7 1 -0.000006665 0.000008273 0.000017145 8 1 -0.000011591 0.000007290 -0.000022687 9 1 0.000004704 -0.000004402 0.000026859 10 1 0.000008322 0.000001331 0.000046670 11 8 -0.000053397 -0.000173530 -0.000381056 12 16 0.000547282 0.000000441 0.000200003 13 8 -0.000288679 0.000318460 0.000578971 14 6 0.000044878 -0.000051544 -0.000209364 15 1 0.000003502 -0.000005649 -0.000019828 16 1 0.000010511 -0.000000510 -0.000023830 17 6 0.000007749 -0.000158424 -0.000316357 18 1 -0.000012668 -0.000041072 -0.000055792 19 1 -0.000007421 0.000023785 -0.000048327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578971 RMS 0.000159949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034717399 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64483 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981210 -1.065653 -0.188207 2 6 0 -1.698109 -1.557810 0.059047 3 6 0 -0.634183 -0.669274 0.280225 4 6 0 -0.870705 0.719976 0.246456 5 6 0 -2.159116 1.205058 -0.005679 6 6 0 -3.213607 0.313872 -0.219114 7 1 0 -3.804145 -1.758856 -0.358297 8 1 0 -1.525252 -2.631982 0.083604 9 1 0 -2.340496 2.278732 -0.040188 10 1 0 -4.215281 0.693057 -0.413742 11 8 0 1.330257 1.281317 -0.494764 12 16 0 1.983840 -0.271033 -0.461031 13 8 0 3.186463 -0.285965 0.371404 14 6 0 0.296262 1.649650 0.425379 15 1 0 0.074197 2.696973 0.137165 16 1 0 0.694524 1.636550 1.457803 17 6 0 0.734157 -1.167753 0.555144 18 1 0 0.986653 -1.054738 1.631147 19 1 0 0.848517 -2.248540 0.354441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425919 1.403694 0.000000 4 C 2.798507 2.430644 1.409645 0.000000 5 C 2.421835 2.801813 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805235 2.422987 1.397038 7 H 1.089350 2.156382 3.412266 3.887854 3.408115 8 H 2.155709 1.088268 2.164460 3.419149 3.890068 9 H 3.408422 3.891217 3.421243 2.161520 1.089434 10 H 2.160291 3.409705 3.893815 3.409219 2.157886 11 O 4.918434 4.187881 2.874793 2.389297 3.524307 12 S 5.035631 3.934848 2.749927 3.103396 4.421570 13 O 6.241897 5.057095 3.840908 4.181883 5.562424 14 C 4.300138 3.794670 2.502839 1.502704 2.532263 15 H 4.857853 4.609810 3.442947 2.193923 2.689591 16 H 4.849977 4.229085 2.910151 2.181150 3.235928 17 C 3.790376 2.512803 1.482031 2.496876 3.783621 18 H 4.365102 3.151592 2.144921 2.918349 4.204967 19 H 4.044812 2.655122 2.167485 3.432124 4.593788 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408847 2.480117 0.000000 9 H 2.157548 4.306458 4.979464 0.000000 10 H 1.088583 2.486762 4.305751 2.483692 0.000000 11 O 4.653883 5.968530 4.878765 3.830913 5.577239 12 S 5.235847 5.977035 4.264321 5.037687 6.273819 13 O 6.455185 7.181259 5.271327 6.106910 7.507380 14 C 3.810361 5.389379 4.665522 2.750453 4.687559 15 H 4.076243 5.928021 5.564069 2.457055 4.766423 16 H 4.453652 5.921574 5.003619 3.444956 5.338450 17 C 4.287135 4.666901 2.733358 4.656841 5.375713 18 H 4.789441 5.235019 3.345483 4.997530 5.856320 19 H 4.836918 4.732341 2.419744 5.551732 5.906365 11 12 13 14 15 11 O 0.000000 12 S 1.684666 0.000000 13 O 2.579171 1.462694 0.000000 14 C 1.432297 2.706042 3.478905 0.000000 15 H 1.995270 3.579614 4.317289 1.108723 0.000000 16 H 2.083955 2.997188 3.329578 1.106655 1.803715 17 C 2.730491 1.843482 2.612492 2.854181 3.942887 18 H 3.177218 2.446586 2.648987 3.040433 4.140036 19 H 3.662392 2.421670 3.052537 3.937753 5.010477 16 17 18 19 16 H 0.000000 17 C 2.946266 0.000000 18 H 2.712641 1.110995 0.000000 19 H 4.041665 1.105198 1.753347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038635 0.6935772 0.5704688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581961010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785933109799E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062605 0.000051673 0.000118022 2 6 -0.000082484 0.000020834 -0.000120272 3 6 -0.000005794 -0.000031088 -0.000181326 4 6 -0.000006165 -0.000024901 -0.000069590 5 6 0.000006068 -0.000000111 0.000171704 6 6 -0.000059495 0.000048567 0.000269949 7 1 -0.000005263 0.000007487 0.000015869 8 1 -0.000010908 0.000007252 -0.000020255 9 1 0.000005023 -0.000004688 0.000024084 10 1 0.000009682 0.000000321 0.000042398 11 8 -0.000040774 -0.000156705 -0.000338221 12 16 0.000495249 0.000002746 0.000197242 13 8 -0.000285487 0.000286346 0.000509348 14 6 0.000039858 -0.000045753 -0.000191490 15 1 0.000003104 -0.000005289 -0.000018475 16 1 0.000009070 0.000000012 -0.000021759 17 6 0.000010091 -0.000145405 -0.000287899 18 1 -0.000012335 -0.000037839 -0.000055681 19 1 -0.000006834 0.000026542 -0.000043649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509348 RMS 0.000144721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039199781 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91410 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984772 -1.063607 -0.183314 2 6 0 -1.700559 -1.557499 0.054183 3 6 0 -0.634319 -0.670760 0.272405 4 6 0 -0.869855 0.718678 0.243656 5 6 0 -2.159582 1.205611 0.001411 6 6 0 -3.216336 0.316211 -0.207686 7 1 0 -3.809290 -1.755588 -0.350640 8 1 0 -1.528540 -2.631912 0.073936 9 1 0 -2.340155 2.279562 -0.028534 10 1 0 -4.219014 0.696884 -0.394000 11 8 0 1.328687 1.276903 -0.505594 12 16 0 1.990322 -0.270966 -0.459432 13 8 0 3.181247 -0.276982 0.390190 14 6 0 0.298069 1.648059 0.417338 15 1 0 0.075556 2.694885 0.127704 16 1 0 0.699565 1.636884 1.448538 17 6 0 0.733538 -1.173590 0.542428 18 1 0 0.983912 -1.072568 1.620333 19 1 0 0.845749 -2.252506 0.330353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426239 1.403849 0.000000 4 C 2.798521 2.430422 1.409554 0.000000 5 C 2.421655 2.801475 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805603 2.423152 1.396955 7 H 1.089342 2.156356 3.412547 3.887861 3.407958 8 H 2.155544 1.088276 2.164518 3.418937 3.889737 9 H 3.408264 3.890882 3.421234 2.161534 1.089438 10 H 2.160341 3.409653 3.894173 3.409392 2.157873 11 O 4.918108 4.186110 2.872642 2.388845 3.525643 12 S 5.045402 3.942280 2.753936 3.107143 4.428810 13 O 6.242393 5.058127 3.837640 4.174235 5.556409 14 C 4.300112 3.794996 2.503453 1.502651 2.531561 15 H 4.856810 4.608987 3.442736 2.193773 2.688815 16 H 4.850766 4.231891 2.913376 2.181266 3.233403 17 C 3.790070 2.512090 1.482155 2.498161 3.784631 18 H 4.359320 3.145531 2.144069 2.922371 4.206252 19 H 4.043541 2.653863 2.166998 3.432018 4.593342 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408724 2.479926 0.000000 9 H 2.157437 4.306338 4.979136 0.000000 10 H 1.088572 2.486840 4.305636 2.483656 0.000000 11 O 4.654988 5.968151 4.876314 3.833186 5.579056 12 S 5.245707 5.987607 4.270941 5.044194 6.284654 13 O 6.452782 7.183503 5.275206 6.098945 7.505147 14 C 3.809923 5.389342 4.666110 2.749149 4.686901 15 H 4.075185 5.926850 5.563343 2.456128 4.765240 16 H 4.452138 5.922473 5.007655 3.440156 5.335819 17 C 4.287620 4.666217 2.731883 4.658094 5.376183 18 H 4.786694 5.227431 3.336961 5.000496 5.853114 19 H 4.836148 4.730758 2.418046 5.551434 5.905541 11 12 13 14 15 11 O 0.000000 12 S 1.683980 0.000000 13 O 2.578559 1.462941 0.000000 14 C 1.432388 2.704645 3.466877 0.000000 15 H 1.995514 3.578733 4.306531 1.108713 0.000000 16 H 2.084230 2.991036 3.307828 1.106661 1.803705 17 C 2.730836 1.843355 2.611199 2.857793 3.945888 18 H 3.187232 2.445577 2.640926 3.052768 4.152921 19 H 3.659066 2.420807 3.059547 3.939788 5.011082 16 17 18 19 16 H 0.000000 17 C 2.953126 0.000000 18 H 2.729743 1.111202 0.000000 19 H 4.049576 1.105273 1.753679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074489 0.6928798 0.5699979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582584144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786646310920E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051504 0.000045356 0.000108175 2 6 -0.000075712 0.000020250 -0.000105695 3 6 -0.000004398 -0.000027793 -0.000162008 4 6 -0.000006995 -0.000021739 -0.000064674 5 6 0.000010198 -0.000002838 0.000151990 6 6 -0.000049029 0.000041620 0.000241648 7 1 -0.000003890 0.000006720 0.000014620 8 1 -0.000010218 0.000007170 -0.000017842 9 1 0.000005252 -0.000004916 0.000021318 10 1 0.000010928 -0.000000628 0.000038141 11 8 -0.000029208 -0.000139811 -0.000296560 12 16 0.000444916 0.000004832 0.000193591 13 8 -0.000279559 0.000253920 0.000441114 14 6 0.000034770 -0.000040181 -0.000173243 15 1 0.000002715 -0.000004943 -0.000017012 16 1 0.000007677 0.000000441 -0.000019670 17 6 0.000012344 -0.000132373 -0.000259346 18 1 -0.000012023 -0.000034520 -0.000055706 19 1 -0.000006263 0.000029433 -0.000038842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444916 RMS 0.000129807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044781186 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18337 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988253 -1.061600 -0.178296 2 6 0 -1.702989 -1.557190 0.049420 3 6 0 -0.634429 -0.672242 0.264551 4 6 0 -0.868936 0.717371 0.240753 5 6 0 -2.159920 1.206114 0.008420 6 6 0 -3.218921 0.318488 -0.196234 7 1 0 -3.814352 -1.752370 -0.342762 8 1 0 -1.531848 -2.631828 0.064442 9 1 0 -2.339652 2.280327 -0.017024 10 1 0 -4.222543 0.700622 -0.374229 11 8 0 1.327321 1.272553 -0.516239 12 16 0 1.996719 -0.270849 -0.457755 13 8 0 3.175633 -0.268055 0.408886 14 6 0 0.299861 1.646535 0.409198 15 1 0 0.076860 2.692807 0.117968 16 1 0 0.704414 1.637460 1.439237 17 6 0 0.732934 -1.179469 0.529518 18 1 0 0.981162 -1.090758 1.609213 19 1 0 0.842985 -2.256325 0.305766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426562 1.404007 0.000000 4 C 2.798543 2.430202 1.409462 0.000000 5 C 2.421472 2.801128 2.433300 1.399817 0.000000 6 C 1.399347 2.424163 2.805970 2.423323 1.396871 7 H 1.089335 2.156329 3.412831 3.887876 3.407800 8 H 2.155378 1.088284 2.164575 3.418724 3.889398 9 H 3.408103 3.890539 3.421218 2.161547 1.089442 10 H 2.160390 3.409597 3.894529 3.409570 2.157860 11 O 4.917993 4.184518 2.870596 2.388474 3.527113 12 S 5.055031 3.949650 2.757858 3.110703 4.435808 13 O 6.242435 5.058857 3.834159 4.166278 5.549926 14 C 4.300098 3.795353 2.504106 1.502600 2.530833 15 H 4.855745 4.608149 3.442523 2.193616 2.688018 16 H 4.851508 4.234733 2.916694 2.181366 3.230744 17 C 3.789740 2.511352 1.482285 2.499475 3.785651 18 H 4.353423 3.139296 2.143223 2.926581 4.207678 19 H 4.042285 2.652637 2.166511 3.431875 4.592857 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408597 2.479735 0.000000 9 H 2.157323 4.306215 4.978801 0.000000 10 H 1.088561 2.486921 4.305519 2.483615 0.000000 11 O 4.656282 5.968002 4.874036 3.835559 5.581063 12 S 5.255342 5.998056 4.277581 5.050431 6.295233 13 O 6.449847 7.185266 5.278868 6.090487 7.502308 14 C 3.809474 5.389318 4.666735 2.747797 4.686220 15 H 4.074100 5.925656 5.562602 2.455177 4.764025 16 H 4.450507 5.923319 5.011761 3.435159 5.333032 17 C 4.288094 4.665501 2.730363 4.659365 5.376640 18 H 4.783964 5.219663 3.328128 5.003665 5.849926 19 H 4.835364 4.729201 2.416417 5.551088 5.904702 11 12 13 14 15 11 O 0.000000 12 S 1.683331 0.000000 13 O 2.577904 1.463186 0.000000 14 C 1.432470 2.703201 3.454812 0.000000 15 H 1.995743 3.577788 4.295781 1.108705 0.000000 16 H 2.084480 2.985008 3.286265 1.106673 1.803699 17 C 2.731174 1.843218 2.609982 2.861525 3.948965 18 H 3.197282 2.444579 2.633122 3.065449 4.166165 19 H 3.655578 2.419955 3.066773 3.941827 5.011598 16 17 18 19 16 H 0.000000 17 C 2.960319 0.000000 18 H 2.747481 1.111408 0.000000 19 H 4.057772 1.105348 1.754028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107270 0.6922288 0.5695644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592449928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787279337669E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040934 0.000039134 0.000098229 2 6 -0.000069119 0.000019666 -0.000091467 3 6 -0.000003134 -0.000024630 -0.000142853 4 6 -0.000008170 -0.000018581 -0.000059504 5 6 0.000013557 -0.000005331 0.000132600 6 6 -0.000039390 0.000035092 0.000213570 7 1 -0.000002545 0.000005979 0.000013361 8 1 -0.000009519 0.000007049 -0.000015485 9 1 0.000005393 -0.000005087 0.000018595 10 1 0.000012057 -0.000001512 0.000033914 11 8 -0.000018882 -0.000123118 -0.000256398 12 16 0.000396257 0.000006483 0.000189081 13 8 -0.000271038 0.000221599 0.000374456 14 6 0.000029707 -0.000034876 -0.000154716 15 1 0.000002347 -0.000004617 -0.000015451 16 1 0.000006351 0.000000778 -0.000017588 17 6 0.000014503 -0.000119369 -0.000230610 18 1 -0.000011731 -0.000031103 -0.000055850 19 1 -0.000005710 0.000032444 -0.000033884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396257 RMS 0.000115276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051846007 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45265 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991655 -1.059637 -0.173137 2 6 0 -1.705398 -1.556885 0.044773 3 6 0 -0.634512 -0.673715 0.256665 4 6 0 -0.867952 0.716056 0.237737 5 6 0 -2.160134 1.206568 0.015332 6 6 0 -3.221364 0.320699 -0.184765 7 1 0 -3.819329 -1.749208 -0.334634 8 1 0 -1.535175 -2.631733 0.055150 9 1 0 -2.338991 2.281028 -0.005687 10 1 0 -4.225869 0.704264 -0.354439 11 8 0 1.326162 1.268280 -0.526689 12 16 0 2.003033 -0.270676 -0.456001 13 8 0 3.169626 -0.259208 0.427488 14 6 0 0.301633 1.645082 0.400965 15 1 0 0.078102 2.690741 0.107964 16 1 0 0.709058 1.638279 1.429909 17 6 0 0.732346 -1.185386 0.516399 18 1 0 0.978406 -1.109320 1.597764 19 1 0 0.840226 -2.259977 0.280652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426889 1.404167 0.000000 4 C 2.798575 2.429982 1.409367 0.000000 5 C 2.421287 2.800772 2.433358 1.399929 0.000000 6 C 1.399367 2.424080 2.806336 2.423502 1.396786 7 H 1.089327 2.156303 3.413119 3.887900 3.407641 8 H 2.155211 1.088293 2.164633 3.418511 3.889050 9 H 3.407939 3.890188 3.421196 2.161561 1.089447 10 H 2.160440 3.409536 3.894883 3.409753 2.157846 11 O 4.918103 4.183119 2.868664 2.388186 3.528719 12 S 5.064522 3.956965 2.761698 3.114076 4.442563 13 O 6.242021 5.059279 3.830466 4.158026 5.542988 14 C 4.300099 3.795740 2.504798 1.502552 2.530080 15 H 4.854664 4.607298 3.442310 2.193454 2.687201 16 H 4.852194 4.237603 2.920103 2.181451 3.227950 17 C 3.789388 2.510586 1.482421 2.500817 3.786681 18 H 4.347407 3.132874 2.142383 2.930991 4.209259 19 H 4.041046 2.651449 2.166023 3.431688 4.592329 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408467 2.479544 0.000000 9 H 2.157206 4.306090 4.978457 0.000000 10 H 1.088550 2.487005 4.305400 2.483570 0.000000 11 O 4.657769 5.968098 4.871949 3.838026 5.583263 12 S 5.264752 6.008385 4.284249 5.056396 6.305556 13 O 6.446387 7.186545 5.282298 6.081554 7.498869 14 C 3.809013 5.389308 4.667398 2.746395 4.685515 15 H 4.072991 5.924442 5.561851 2.454204 4.762779 16 H 4.448753 5.924101 5.015930 3.429965 5.330083 17 C 4.288560 4.664751 2.728796 4.660655 5.377084 18 H 4.781259 5.211706 3.318959 5.007059 5.846765 19 H 4.834565 4.727676 2.414868 5.550688 5.903845 11 12 13 14 15 11 O 0.000000 12 S 1.682717 0.000000 13 O 2.577215 1.463429 0.000000 14 C 1.432543 2.701718 3.442733 0.000000 15 H 1.995955 3.576788 4.285070 1.108701 0.000000 16 H 2.084705 2.979117 3.264920 1.106692 1.803696 17 C 2.731506 1.843068 2.608840 2.865378 3.952116 18 H 3.207370 2.443591 2.625583 3.078488 4.179776 19 H 3.651921 2.419111 3.074206 3.943862 5.012012 16 17 18 19 16 H 0.000000 17 C 2.967849 0.000000 18 H 2.765869 1.111612 0.000000 19 H 4.066251 1.105423 1.754391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136915 0.6916235 0.5691670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610418013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787833562398E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030890 0.000033078 0.000088043 2 6 -0.000062664 0.000019095 -0.000077749 3 6 -0.000001984 -0.000021622 -0.000123875 4 6 -0.000009645 -0.000015422 -0.000054004 5 6 0.000016192 -0.000007567 0.000113752 6 6 -0.000030562 0.000029000 0.000185825 7 1 -0.000001230 0.000005270 0.000012069 8 1 -0.000008809 0.000006897 -0.000013210 9 1 0.000005451 -0.000005205 0.000015950 10 1 0.000013065 -0.000002326 0.000029732 11 8 -0.000009920 -0.000106861 -0.000217974 12 16 0.000349297 0.000007539 0.000183751 13 8 -0.000260096 0.000189767 0.000309557 14 6 0.000024753 -0.000029874 -0.000136017 15 1 0.000002006 -0.000004315 -0.000013803 16 1 0.000005107 0.000001021 -0.000015538 17 6 0.000016562 -0.000106451 -0.000201650 18 1 -0.000011457 -0.000027579 -0.000056096 19 1 -0.000005176 0.000035556 -0.000028763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349297 RMS 0.000101209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060971740 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72192 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994976 -1.057722 -0.167828 2 6 0 -1.707786 -1.556586 0.040255 3 6 0 -0.634569 -0.675179 0.248746 4 6 0 -0.866904 0.714736 0.234607 5 6 0 -2.160226 1.206972 0.022136 6 6 0 -3.223663 0.322843 -0.173285 7 1 0 -3.824220 -1.746109 -0.326239 8 1 0 -1.538519 -2.631628 0.046084 9 1 0 -2.338175 2.281664 0.005458 10 1 0 -4.228989 0.707809 -0.334646 11 8 0 1.325214 1.264096 -0.536939 12 16 0 2.009264 -0.270445 -0.454169 13 8 0 3.163230 -0.250462 0.445994 14 6 0 0.303381 1.643704 0.392641 15 1 0 0.079274 2.688692 0.097697 16 1 0 0.713486 1.639345 1.420561 17 6 0 0.731775 -1.191336 0.503061 18 1 0 0.975647 -1.128265 1.585964 19 1 0 0.837472 -2.263444 0.254990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427219 1.404329 0.000000 4 C 2.798615 2.429765 1.409270 0.000000 5 C 2.421101 2.800407 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806699 2.423689 1.396700 7 H 1.089320 2.156277 3.413410 3.887933 3.407481 8 H 2.155042 1.088302 2.164691 3.418297 3.888694 9 H 3.407773 3.889828 3.421167 2.161576 1.089453 10 H 2.160490 3.409472 3.895235 3.409943 2.157832 11 O 4.918447 4.181924 2.866852 2.387983 3.530457 12 S 5.073875 3.964225 2.765457 3.117264 4.449076 13 O 6.241149 5.059385 3.826561 4.149490 5.535608 14 C 4.300114 3.796159 2.505529 1.502506 2.529302 15 H 4.853569 4.606438 3.442095 2.193286 2.686367 16 H 4.852817 4.240493 2.923598 2.181518 3.225021 17 C 3.789012 2.509792 1.482562 2.502189 3.787722 18 H 4.341268 3.126259 2.141550 2.935611 4.211009 19 H 4.039826 2.650302 2.165532 3.431453 4.591754 6 7 8 9 10 6 C 0.000000 7 H 2.159774 0.000000 8 H 3.408332 2.479354 0.000000 9 H 2.157086 4.305962 4.978106 0.000000 10 H 1.088539 2.487091 4.305279 2.483520 0.000000 11 O 4.659451 5.968450 4.870066 3.840580 5.585656 12 S 5.273937 6.018595 4.290944 5.062088 6.315621 13 O 6.442405 7.187333 5.285482 6.072165 7.494837 14 C 3.808541 5.389314 4.668100 2.744945 4.684787 15 H 4.071863 5.923213 5.561090 2.453210 4.761507 16 H 4.446871 5.924811 5.020151 3.424577 5.326967 17 C 4.289017 4.663968 2.727178 4.661966 5.377517 18 H 4.778585 5.203554 3.309436 5.010692 5.843642 19 H 4.833747 4.726186 2.413407 5.550226 5.902969 11 12 13 14 15 11 O 0.000000 12 S 1.682138 0.000000 13 O 2.576498 1.463670 0.000000 14 C 1.432607 2.700202 3.430663 0.000000 15 H 1.996148 3.575739 4.274427 1.108700 0.000000 16 H 2.084904 2.973373 3.243824 1.106718 1.803698 17 C 2.731834 1.842908 2.607772 2.869350 3.955338 18 H 3.217499 2.442613 2.618317 3.091888 4.193755 19 H 3.648093 2.418274 3.081838 3.945885 5.012311 16 17 18 19 16 H 0.000000 17 C 2.975718 0.000000 18 H 2.784914 1.111815 0.000000 19 H 4.075008 1.105498 1.754770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163361 0.6910635 0.5688047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635655374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310596159E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021379 0.000027255 0.000077536 2 6 -0.000056336 0.000018545 -0.000064686 3 6 -0.000000937 -0.000018783 -0.000105116 4 6 -0.000011372 -0.000012280 -0.000048140 5 6 0.000018148 -0.000009529 0.000095621 6 6 -0.000022535 0.000023359 0.000158533 7 1 0.000000047 0.000004598 0.000010728 8 1 -0.000008091 0.000006718 -0.000011037 9 1 0.000005431 -0.000005276 0.000013408 10 1 0.000013951 -0.000003068 0.000025617 11 8 -0.000002390 -0.000091228 -0.000181471 12 16 0.000304086 0.000007896 0.000177651 13 8 -0.000246906 0.000158762 0.000246599 14 6 0.000019973 -0.000025213 -0.000117255 15 1 0.000001698 -0.000004040 -0.000012081 16 1 0.000003955 0.000001172 -0.000013538 17 6 0.000018520 -0.000093688 -0.000172470 18 1 -0.000011202 -0.000023945 -0.000056427 19 1 -0.000004662 0.000038746 -0.000023469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304086 RMS 0.000087703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073050353 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99119 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998212 -1.055858 -0.162363 2 6 0 -1.710150 -1.556293 0.035876 3 6 0 -0.634601 -0.676631 0.240798 4 6 0 -0.865797 0.713412 0.231361 5 6 0 -2.160200 1.207326 0.028823 6 6 0 -3.225818 0.324916 -0.161800 7 1 0 -3.829019 -1.743079 -0.317563 8 1 0 -1.541873 -2.631515 0.037264 9 1 0 -2.337209 2.282238 0.016394 10 1 0 -4.231905 0.711251 -0.314864 11 8 0 1.324478 1.260009 -0.546983 12 16 0 2.015411 -0.270153 -0.452257 13 8 0 3.156447 -0.241838 0.464399 14 6 0 0.305100 1.642404 0.384232 15 1 0 0.080372 2.686662 0.087175 16 1 0 0.717694 1.640657 1.411199 17 6 0 0.731219 -1.197314 0.489495 18 1 0 0.972890 -1.147596 1.573792 19 1 0 0.834722 -2.266706 0.228763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400162 0.000000 6 C 1.399407 2.423896 2.807061 2.423883 1.396613 7 H 1.089312 2.156250 3.413706 3.887975 3.407320 8 H 2.154872 1.088312 2.164750 3.418083 3.888329 9 H 3.407603 3.889460 3.421131 2.161592 1.089459 10 H 2.160540 3.409403 3.895584 3.410140 2.157817 11 O 4.919026 4.180939 2.865164 2.387864 3.532324 12 S 5.083088 3.971427 2.769136 3.120271 4.455346 13 O 6.239814 5.059169 3.822445 4.140682 5.527796 14 C 4.300145 3.796610 2.506299 1.502463 2.528500 15 H 4.852463 4.605569 3.441878 2.193112 2.685517 16 H 4.853374 4.243398 2.927177 2.181569 3.221958 17 C 3.788613 2.508968 1.482709 2.503591 3.788775 18 H 4.335008 3.119442 2.140726 2.940449 4.212937 19 H 4.038628 2.649201 2.165039 3.431162 4.591125 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408194 2.479165 0.000000 9 H 2.156962 4.305833 4.977747 0.000000 10 H 1.088528 2.487180 4.305155 2.483466 0.000000 11 O 4.661326 5.969062 4.868395 3.843215 5.588239 12 S 5.282893 6.028683 4.297666 5.067508 6.325424 13 O 6.437907 7.187623 5.288403 6.062336 7.490219 14 C 3.808059 5.389337 4.668841 2.743445 4.684036 15 H 4.070716 5.921972 5.560322 2.452197 4.760212 16 H 4.444861 5.925444 5.024420 3.418997 5.323685 17 C 4.289466 4.663151 2.725508 4.663299 5.377938 18 H 4.775952 5.195204 3.299540 5.014579 5.840567 19 H 4.832911 4.724737 2.412045 5.549697 5.902073 11 12 13 14 15 11 O 0.000000 12 S 1.681593 0.000000 13 O 2.575761 1.463907 0.000000 14 C 1.432662 2.698657 3.418621 0.000000 15 H 1.996320 3.574649 4.263876 1.108702 0.000000 16 H 2.085080 2.967782 3.223000 1.106751 1.803703 17 C 2.732156 1.842735 2.606778 2.873439 3.958627 18 H 3.227671 2.441645 2.611335 3.105655 4.208105 19 H 3.644086 2.417445 3.089664 3.947886 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983923 0.000000 18 H 2.804624 1.112014 0.000000 19 H 4.084034 1.105574 1.755164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186553 0.6905486 0.5684770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667592725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_DA_1st_SO2_IRCPM6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788712282093E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012411 0.000021711 0.000066685 2 6 -0.000050156 0.000018023 -0.000052392 3 6 0.000000020 -0.000016124 -0.000086622 4 6 -0.000013297 -0.000009178 -0.000041907 5 6 0.000019464 -0.000011215 0.000078336 6 6 -0.000015303 0.000018181 0.000131803 7 1 0.000001282 0.000003969 0.000009321 8 1 -0.000007366 0.000006519 -0.000008993 9 1 0.000005341 -0.000005303 0.000010979 10 1 0.000014713 -0.000003737 0.000021610 11 8 0.000003714 -0.000076411 -0.000147005 12 16 0.000260626 0.000007535 0.000170817 13 8 -0.000231628 0.000128876 0.000185789 14 6 0.000015426 -0.000020928 -0.000098552 15 1 0.000001428 -0.000003795 -0.000010297 16 1 0.000002897 0.000001227 -0.000011603 17 6 0.000020386 -0.000081140 -0.000143132 18 1 -0.000010970 -0.000020201 -0.000056829 19 1 -0.000004166 0.000041991 -0.000018004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260626 RMS 0.000074878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089545842 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26046 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26046 2 -0.07510 -13.99119 3 -0.07506 -13.72192 4 -0.07500 -13.45265 5 -0.07494 -13.18337 6 -0.07487 -12.91410 7 -0.07479 -12.64483 8 -0.07470 -12.37556 9 -0.07460 -12.10629 10 -0.07450 -11.83702 11 -0.07439 -11.56775 12 -0.07426 -11.29848 13 -0.07414 -11.02921 14 -0.07400 -10.75994 15 -0.07385 -10.49068 16 -0.07370 -10.22142 17 -0.07353 -9.95217 18 -0.07336 -9.68293 19 -0.07318 -9.41369 20 -0.07299 -9.14446 21 -0.07278 -8.87524 22 -0.07257 -8.60603 23 -0.07234 -8.33683 24 -0.07209 -8.06765 25 -0.07183 -7.79848 26 -0.07156 -7.52934 27 -0.07125 -7.26025 28 -0.07092 -6.99125 29 -0.07056 -6.72233 30 -0.07015 -6.45350 31 -0.06967 -6.18468 32 -0.06911 -5.91583 33 -0.06845 -5.64692 34 -0.06767 -5.37800 35 -0.06674 -5.10918 36 -0.06563 -4.84063 37 -0.06427 -4.57238 38 -0.06254 -4.30416 39 -0.06031 -4.03599 40 -0.05742 -3.76792 41 -0.05368 -3.49945 42 -0.04899 -3.23054 43 -0.04348 -2.96141 44 -0.03735 -2.69220 45 -0.03091 -2.42296 46 -0.02447 -2.15371 47 -0.01835 -1.88446 48 -0.01287 -1.61521 49 -0.00830 -1.34597 50 -0.00479 -1.07673 51 -0.00238 -0.80752 52 -0.00092 -0.53833 53 -0.00020 -0.26919 54 0.00000 0.00000 55 -0.00015 0.26919 56 -0.00050 0.53837 57 -0.00098 0.80758 58 -0.00151 1.07681 59 -0.00207 1.34604 60 -0.00262 1.61527 61 -0.00315 1.88451 62 -0.00365 2.15375 63 -0.00411 2.42299 64 -0.00454 2.69224 65 -0.00494 2.96149 66 -0.00531 3.23074 67 -0.00564 3.50000 68 -0.00595 3.76926 69 -0.00623 4.03852 70 -0.00649 4.30778 71 -0.00673 4.57705 72 -0.00695 4.84631 73 -0.00716 5.11558 74 -0.00734 5.38485 75 -0.00752 5.65412 76 -0.00768 5.92339 77 -0.00784 6.19266 78 -0.00798 6.46193 79 -0.00811 6.73120 80 -0.00823 7.00048 81 -0.00835 7.26975 82 -0.00846 7.53902 83 -0.00856 7.80828 84 -0.00865 8.07755 85 -0.00874 8.34681 86 -0.00882 8.61606 87 -0.00890 8.88531 88 -0.00897 9.15456 89 -0.00904 9.42381 90 -0.00910 9.69306 91 -0.00917 9.96231 92 -0.00922 10.23156 93 -0.00928 10.50081 94 -0.00933 10.77006 95 -0.00938 11.03932 96 -0.00943 11.30857 97 -0.00948 11.57782 98 -0.00952 11.84707 99 -0.00956 12.11631 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998212 -1.055858 -0.162363 2 6 0 -1.710150 -1.556293 0.035876 3 6 0 -0.634601 -0.676631 0.240798 4 6 0 -0.865797 0.713412 0.231361 5 6 0 -2.160200 1.207326 0.028823 6 6 0 -3.225818 0.324916 -0.161800 7 1 0 -3.829019 -1.743079 -0.317563 8 1 0 -1.541873 -2.631515 0.037264 9 1 0 -2.337209 2.282238 0.016394 10 1 0 -4.231905 0.711251 -0.314864 11 8 0 1.324478 1.260009 -0.546983 12 16 0 2.015411 -0.270153 -0.452257 13 8 0 3.156447 -0.241838 0.464399 14 6 0 0.305100 1.642404 0.384232 15 1 0 0.080372 2.686662 0.087175 16 1 0 0.717694 1.640657 1.411199 17 6 0 0.731219 -1.197314 0.489495 18 1 0 0.972890 -1.147596 1.573792 19 1 0 0.834722 -2.266706 0.228763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400162 0.000000 6 C 1.399407 2.423896 2.807061 2.423883 1.396613 7 H 1.089312 2.156250 3.413706 3.887975 3.407320 8 H 2.154872 1.088312 2.164750 3.418083 3.888329 9 H 3.407603 3.889460 3.421131 2.161592 1.089459 10 H 2.160540 3.409403 3.895584 3.410140 2.157817 11 O 4.919026 4.180939 2.865164 2.387864 3.532324 12 S 5.083088 3.971427 2.769136 3.120271 4.455346 13 O 6.239814 5.059169 3.822445 4.140682 5.527796 14 C 4.300145 3.796610 2.506299 1.502463 2.528500 15 H 4.852463 4.605569 3.441878 2.193112 2.685517 16 H 4.853374 4.243398 2.927177 2.181569 3.221958 17 C 3.788613 2.508968 1.482709 2.503591 3.788775 18 H 4.335008 3.119442 2.140726 2.940449 4.212937 19 H 4.038628 2.649201 2.165039 3.431162 4.591125 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408194 2.479165 0.000000 9 H 2.156962 4.305833 4.977747 0.000000 10 H 1.088528 2.487180 4.305155 2.483466 0.000000 11 O 4.661326 5.969062 4.868395 3.843215 5.588239 12 S 5.282893 6.028683 4.297666 5.067508 6.325424 13 O 6.437907 7.187623 5.288403 6.062336 7.490219 14 C 3.808059 5.389337 4.668841 2.743445 4.684036 15 H 4.070716 5.921972 5.560322 2.452197 4.760212 16 H 4.444861 5.925444 5.024420 3.418997 5.323685 17 C 4.289466 4.663151 2.725508 4.663299 5.377938 18 H 4.775952 5.195204 3.299540 5.014579 5.840567 19 H 4.832911 4.724737 2.412045 5.549697 5.902073 11 12 13 14 15 11 O 0.000000 12 S 1.681593 0.000000 13 O 2.575761 1.463907 0.000000 14 C 1.432662 2.698657 3.418621 0.000000 15 H 1.996320 3.574649 4.263876 1.108702 0.000000 16 H 2.085080 2.967782 3.223000 1.106751 1.803703 17 C 2.732156 1.842735 2.606778 2.873439 3.958627 18 H 3.227671 2.441645 2.611335 3.105655 4.208105 19 H 3.644086 2.417445 3.089664 3.947886 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983923 0.000000 18 H 2.804624 1.112014 0.000000 19 H 4.084034 1.105574 1.755164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186553 0.6905486 0.5684770 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907017 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123435 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167083 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846067 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848978 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.562150 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779398 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.699612 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018025 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863603 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792093 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810688 Mulliken charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092983 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.146014 8 H 0.153933 9 H 0.149115 10 H 0.151022 11 O -0.562150 12 S 1.220602 13 O -0.699612 14 C -0.018025 15 H 0.154281 16 H 0.136397 17 C -0.611402 18 H 0.207907 19 H 0.189312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.092983 4 C -0.102346 5 C 0.025681 6 C -0.016061 11 O -0.562150 12 S 1.220602 13 O -0.699612 14 C 0.272654 17 C -0.214183 APT charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092983 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.146014 8 H 0.153933 9 H 0.149115 10 H 0.151022 11 O -0.562150 12 S 1.220602 13 O -0.699612 14 C -0.018025 15 H 0.154281 16 H 0.136397 17 C -0.611402 18 H 0.207907 19 H 0.189312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.092983 4 C -0.102346 5 C 0.025681 6 C -0.016061 11 O -0.562150 12 S 1.220602 13 O -0.699612 14 C 0.272654 17 C -0.214183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0452 Y= -0.9982 Z= -0.6138 Tot= 4.2115 N-N= 3.410667592725D+02 E-N=-6.103377343440D+02 KE=-3.436847971097D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 -5.620 95.101 11.357 -2.424 30.588 This type of calculation cannot be archived. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:14:29 2018.