Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7716. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_I RC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07187 0.70842 0. C 0.12506 2.08862 -0.12911 C -1.04915 0.5994 -2.12155 C -0.53985 -0.06465 -1.00812 H 0.60209 0.20754 0.81056 H -0.47614 -1.14696 -0.98484 H -1.34141 0.04984 -3.01844 H 0.67593 2.6904 0.5944 O 0.64936 1.17564 -2.80061 O 1.7385 3.50184 -2.21795 S 1.47469 2.11372 -2.02331 C -1.56499 1.98715 -1.97564 C -0.92116 2.79167 -0.90358 C -1.2616 4.0595 -0.62787 H -0.79168 4.64398 0.14933 H -2.02458 4.6046 -1.16291 C -2.55064 2.43722 -2.76398 H -2.97029 3.43087 -2.68442 H -3.00661 1.84616 -3.54532 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071869 0.708419 0.000000 2 6 0 0.125058 2.088622 -0.129108 3 6 0 -1.049152 0.599399 -2.121551 4 6 0 -0.539854 -0.064649 -1.008120 5 1 0 0.602092 0.207543 0.810561 6 1 0 -0.476135 -1.146964 -0.984843 7 1 0 -1.341406 0.049844 -3.018443 8 1 0 0.675932 2.690403 0.594398 9 8 0 0.649361 1.175638 -2.800606 10 8 0 1.738505 3.501843 -2.217949 11 16 0 1.474690 2.113725 -2.023312 12 6 0 -1.564992 1.987148 -1.975635 13 6 0 -0.921156 2.791675 -0.903580 14 6 0 -1.261598 4.059497 -0.627868 15 1 0 -0.791679 4.643980 0.149327 16 1 0 -2.024580 4.604597 -1.162905 17 6 0 -2.550642 2.437218 -2.763979 18 1 0 -2.970289 3.430869 -2.684423 19 1 0 -3.006606 1.846164 -3.545322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.401989 2.750706 0.000000 4 C 1.410016 2.418956 1.392865 0.000000 5 H 1.090423 2.156153 3.387837 2.164655 0.000000 6 H 2.170869 3.400402 2.161073 1.084439 2.494141 7 H 3.397362 3.828236 1.091713 2.167255 4.296897 8 H 2.155565 1.090442 3.837264 3.411233 2.493346 9 O 2.897444 2.871469 1.917841 2.483053 3.738980 10 O 3.937028 2.993937 4.025482 4.401644 4.616895 11 S 2.834887 2.325972 2.944930 3.135971 3.525024 12 C 2.866635 2.505240 1.487693 2.489350 3.952991 13 C 2.478409 1.479410 2.511157 2.883558 3.454895 14 C 3.660885 2.460879 3.774719 4.204056 4.514418 15 H 4.031954 2.729063 4.645623 4.855336 4.696999 16 H 4.574675 3.466960 4.232266 4.902064 5.488903 17 C 4.184004 3.771397 2.458610 3.658640 5.261988 18 H 4.885958 4.232308 3.467681 4.575549 5.946987 19 H 4.831230 4.640757 2.722714 4.021625 5.889100 6 7 8 9 10 6 H 0.000000 7 H 2.513279 0.000000 8 H 4.306582 4.908648 0.000000 9 O 3.155664 2.297394 3.717697 0.000000 10 O 5.294959 4.694991 3.113967 2.633810 0.000000 11 S 3.939064 3.630467 2.796959 1.471517 1.426308 12 C 3.462649 2.211467 3.481577 2.498497 3.642267 13 C 3.964533 3.488107 2.192005 2.945642 3.050525 14 C 5.277463 4.668890 2.668778 4.085241 3.440923 15 H 5.909394 5.607410 2.483633 4.775782 3.648329 16 H 5.959014 4.965433 3.747668 4.646481 4.060787 17 C 4.507246 2.688226 4.664073 3.439905 4.452904 18 H 5.483241 3.767779 4.959222 4.266314 4.732375 19 H 4.681683 2.505446 5.604561 3.790818 5.198006 11 12 13 14 15 11 S 0.000000 12 C 3.042690 0.000000 13 C 2.730109 1.486974 0.000000 14 C 3.636009 2.490613 1.341376 0.000000 15 H 4.032242 3.488873 2.134575 1.080035 0.000000 16 H 4.380597 2.778991 2.138102 1.079602 1.800985 17 C 4.105671 1.339983 2.498389 2.975969 4.055996 18 H 4.682924 2.135783 2.789071 2.746674 3.774668 19 H 4.740266 2.135894 3.495982 4.056530 5.136546 16 17 18 19 16 H 0.000000 17 C 2.745489 0.000000 18 H 2.141733 1.081561 0.000000 19 H 3.774816 1.080622 1.803817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955215 1.1016301 0.9364418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5554109135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540276078E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345805 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877243 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339796 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833274 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832232 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610827 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612421 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830053 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021845 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930427 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358013 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841048 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319879 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838874 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843402 Mulliken charges: 1 1 C -0.005661 2 C -0.345805 3 C 0.122757 4 C -0.339796 5 H 0.136607 6 H 0.166726 7 H 0.143175 8 H 0.167768 9 O -0.610827 10 O -0.612421 11 S 1.169947 12 C -0.021845 13 C 0.069573 14 C -0.358013 15 H 0.161017 16 H 0.158952 17 C -0.319879 18 H 0.161126 19 H 0.156598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130946 2 C -0.178037 3 C 0.265932 4 C -0.173070 9 O -0.610827 10 O -0.612421 11 S 1.169947 12 C -0.021845 13 C 0.069573 14 C -0.038044 17 C -0.002155 APT charges: 1 1 C -0.005661 2 C -0.345805 3 C 0.122757 4 C -0.339796 5 H 0.136607 6 H 0.166726 7 H 0.143175 8 H 0.167768 9 O -0.610827 10 O -0.612421 11 S 1.169947 12 C -0.021845 13 C 0.069573 14 C -0.358013 15 H 0.161017 16 H 0.158952 17 C -0.319879 18 H 0.161126 19 H 0.156598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130946 2 C -0.178037 3 C 0.265932 4 C -0.173070 9 O -0.610827 10 O -0.612421 11 S 1.169947 12 C -0.021845 13 C 0.069573 14 C -0.038044 17 C -0.002155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6161 Y= -1.0778 Z= 1.4844 Tot= 1.9351 N-N= 3.495554109135D+02 E-N=-6.274445316144D+02 KE=-3.453931736118D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.759 17.924 123.292 17.780 5.507 75.216 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002428 -0.000014103 -0.000002369 2 6 0.000003096 0.000007714 0.000000083 3 6 -0.000007154 0.000007159 -0.000006935 4 6 0.000013696 -0.000000743 0.000008424 5 1 -0.000001515 -0.000000165 0.000000970 6 1 -0.000002424 -0.000000436 0.000001541 7 1 0.000000331 -0.000001258 0.000000297 8 1 -0.000002122 0.000000763 0.000003243 9 8 -0.000011244 -0.000010178 -0.000005556 10 8 -0.000001729 0.000003803 0.000000211 11 16 0.000011440 0.000005520 0.000004248 12 6 0.000001073 0.000002083 -0.000003747 13 6 -0.000000416 0.000000216 -0.000001627 14 6 -0.000000568 0.000000040 0.000000196 15 1 0.000000249 0.000000012 -0.000000069 16 1 0.000000177 0.000000039 -0.000000108 17 6 -0.000000671 -0.000000424 0.000001596 18 1 0.000000167 0.000000003 -0.000000222 19 1 0.000000044 -0.000000044 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014103 RMS 0.000004592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170262 -1.276591 1.604947 2 6 0 0.209528 0.097273 1.488514 3 6 0 -0.975728 -1.399132 -0.506215 4 6 0 -0.446335 -2.054337 0.590752 5 1 0 0.710947 -1.784369 2.404415 6 1 0 -0.364009 -3.136009 0.613677 7 1 0 -1.260278 -1.942985 -1.408425 8 1 0 0.767567 0.702634 2.203709 9 8 0 0.765885 -0.806059 -1.205538 10 8 0 1.838143 1.513672 -0.615203 11 16 0 1.575667 0.126038 -0.427604 12 6 0 -1.468777 -0.003418 -0.372103 13 6 0 -0.824390 0.802098 0.699007 14 6 0 -1.163665 2.070692 0.973575 15 1 0 -0.695120 2.654974 1.751852 16 1 0 -1.924605 2.616615 0.436122 17 6 0 -2.452408 0.449643 -1.162030 18 1 0 -2.867009 1.445473 -1.086784 19 1 0 -2.911025 -0.142200 -1.941214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379347 0.000000 3 C 2.405269 2.760979 0.000000 4 C 1.419040 2.421891 1.383072 0.000000 5 H 1.090563 2.151946 3.386008 2.168307 0.000000 6 H 2.173822 3.398293 2.155249 1.085042 2.487812 7 H 3.401608 3.836044 1.091204 2.161391 4.295188 8 H 2.152352 1.090585 3.847102 3.417028 2.495731 9 O 2.911184 2.895420 1.968248 2.500866 3.740571 10 O 3.936555 3.014001 4.051441 4.404981 4.611479 11 S 2.841442 2.353438 2.973539 3.143179 3.523879 12 C 2.866382 2.507736 1.486305 2.485709 3.953737 13 C 2.476087 1.479556 2.514136 2.883378 3.457671 14 C 3.658181 2.458700 3.776875 4.204400 4.519177 15 H 4.028358 2.725724 4.649020 4.856713 4.702194 16 H 4.572929 3.465421 4.232564 4.901734 5.494450 17 C 4.185026 3.772989 2.455331 3.656022 5.264708 18 H 4.886723 4.232597 3.464937 4.574108 5.951648 19 H 4.832849 4.643084 2.717439 4.017689 5.890661 6 7 8 9 10 6 H 0.000000 7 H 2.513066 0.000000 8 H 4.306257 4.915177 0.000000 9 O 3.164628 2.332187 3.728153 0.000000 10 O 5.289533 4.709340 3.122528 2.622858 0.000000 11 S 3.935423 3.644920 2.812347 1.459360 1.424646 12 C 3.464881 2.208926 3.483469 2.516457 3.646420 13 C 3.965844 3.488087 2.192794 2.956761 3.053288 14 C 5.280030 4.668282 2.667296 4.092357 3.441705 15 H 5.911054 5.607850 2.480979 4.781154 3.650060 16 H 5.963193 4.963228 3.746396 4.652793 4.059561 17 C 4.513474 2.684502 4.664809 3.454864 4.454211 18 H 5.490588 3.763866 4.958759 4.275677 4.729216 19 H 4.688033 2.500331 5.605905 3.808095 5.201423 11 12 13 14 15 11 S 0.000000 12 C 3.047700 0.000000 13 C 2.736162 1.487068 0.000000 14 C 3.639907 2.491160 1.341575 0.000000 15 H 4.037576 3.489524 2.135027 1.080108 0.000000 16 H 4.381883 2.779493 2.138236 1.079778 1.801181 17 C 4.107248 1.340440 2.497624 2.974806 4.054905 18 H 4.681110 2.136611 2.788418 2.745425 3.773307 19 H 4.742717 2.135755 3.495213 4.055386 5.135480 16 17 18 19 16 H 0.000000 17 C 2.743799 0.000000 18 H 2.139845 1.081311 0.000000 19 H 3.773037 1.080618 1.803523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931696 1.0958415 0.9333522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2220392978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= 0.184328 -3.758032 3.027922 Rot= 1.000000 -0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917715716690E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118302 -0.000067820 0.000394197 2 6 -0.002210044 0.000037517 0.002516185 3 6 -0.004102326 -0.001281949 0.001778558 4 6 -0.000342036 -0.000392267 0.000041206 5 1 0.000105912 -0.000003929 -0.000157937 6 1 0.000173076 0.000068598 -0.000053461 7 1 -0.000368646 -0.000111270 0.000152832 8 1 -0.000143346 0.000002023 0.000146673 9 8 0.004012131 0.000932125 -0.002285251 10 8 0.000602922 0.000223864 0.000126108 11 16 0.002283436 0.001006836 -0.002718472 12 6 -0.000421314 -0.000419838 0.000258699 13 6 -0.000184829 -0.000199545 0.000162946 14 6 0.000129586 -0.000054354 -0.000194735 15 1 -0.000014819 -0.000008645 0.000004699 16 1 0.000055447 0.000014935 -0.000063807 17 6 0.000222870 0.000200619 -0.000055525 18 1 0.000115305 0.000046657 -0.000090735 19 1 -0.000031627 0.000006444 0.000037821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102326 RMS 0.001112356 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 = 0.000006791 at pt 18 Maximum DWI gradient std dev = 0.039367719 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171258 -1.274317 1.607590 2 6 0 0.196253 0.095031 1.503587 3 6 0 -0.999299 -1.408177 -0.493619 4 6 0 -0.449538 -2.055785 0.588610 5 1 0 0.721285 -1.787225 2.397190 6 1 0 -0.351201 -3.136520 0.610318 7 1 0 -1.282062 -1.948870 -1.397851 8 1 0 0.758507 0.703015 2.213335 9 8 0 0.784594 -0.800749 -1.214808 10 8 0 1.840932 1.514972 -0.614664 11 16 0 1.580313 0.127571 -0.434204 12 6 0 -1.471062 -0.005684 -0.370142 13 6 0 -0.825882 0.800773 0.699994 14 6 0 -1.162996 2.070627 0.972274 15 1 0 -0.695964 2.654667 1.751741 16 1 0 -1.920760 2.617876 0.431386 17 6 0 -2.451353 0.451102 -1.162662 18 1 0 -2.859287 1.449844 -1.092977 19 1 0 -2.913197 -0.141503 -1.939357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373519 0.000000 3 C 2.408984 2.770886 0.000000 4 C 1.426325 2.424920 1.375810 0.000000 5 H 1.090445 2.148738 3.385389 2.171155 0.000000 6 H 2.176078 3.397139 2.150786 1.085417 2.482686 7 H 3.405854 3.844644 1.090843 2.156514 4.294399 8 H 2.149798 1.090650 3.856763 3.422001 2.497296 9 O 2.926838 2.922026 2.017760 2.520023 3.744819 10 O 3.937811 3.034500 4.077544 4.409584 4.607536 11 S 2.849500 2.381537 3.002741 3.151744 3.524368 12 C 2.866718 2.510168 1.484855 2.483069 3.954542 13 C 2.474675 1.479389 2.516793 2.883395 3.460048 14 C 3.656844 2.456182 3.778587 4.205175 4.523706 15 H 4.026136 2.722016 4.651919 4.858185 4.706974 16 H 4.572654 3.463540 4.232474 4.902278 5.499974 17 C 4.186820 3.774319 2.452142 3.654956 5.267664 18 H 4.888591 4.232492 3.462235 4.574283 5.956541 19 H 4.835077 4.645265 2.712495 4.015558 5.892665 6 7 8 9 10 6 H 0.000000 7 H 2.511923 0.000000 8 H 4.306176 4.923117 0.000000 9 O 3.174420 2.371234 3.743548 0.000000 10 O 5.286058 4.729130 3.135043 2.615070 0.000000 11 S 3.933963 3.665163 2.831248 1.450617 1.423155 12 C 3.466630 2.206326 3.485340 2.536449 3.652601 13 C 3.966818 3.488494 2.193182 2.970686 3.057826 14 C 5.282462 4.667764 2.665102 4.101370 3.442485 15 H 5.912661 5.608564 2.477398 4.788775 3.651659 16 H 5.967295 4.960768 3.744397 4.660032 4.057209 17 C 4.519418 2.680005 4.665193 3.470045 4.455988 18 H 5.497859 3.759235 4.957609 4.284610 4.724943 19 H 4.694124 2.494074 5.607092 3.825342 5.205811 11 12 13 14 15 11 S 0.000000 12 C 3.054956 0.000000 13 C 2.743972 1.487220 0.000000 14 C 3.644090 2.491597 1.341756 0.000000 15 H 4.043019 3.490076 2.135409 1.080180 0.000000 16 H 4.382737 2.779882 2.138404 1.079931 1.801337 17 C 4.109703 1.340788 2.496781 2.973328 4.053496 18 H 4.678936 2.137340 2.787611 2.743727 3.771469 19 H 4.746528 2.135564 3.494417 4.053927 5.134091 16 17 18 19 16 H 0.000000 17 C 2.741792 0.000000 18 H 2.137478 1.081088 0.000000 19 H 3.770879 1.080619 1.803234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901004 1.0893776 0.9296986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8258763259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= 0.000010 -0.000031 -0.000003 Rot= 1.000000 0.000009 -0.000027 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) = 0.827896787615E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166315 0.000110437 0.000587759 2 6 -0.003547410 -0.000277506 0.003936416 3 6 -0.006247234 -0.002116564 0.003074584 4 6 -0.000614821 -0.000481394 -0.000072822 5 1 0.000193722 -0.000033347 -0.000193961 6 1 0.000264148 0.000049816 -0.000076429 7 1 -0.000584526 -0.000175459 0.000251375 8 1 -0.000244572 0.000004409 0.000249949 9 8 0.006453423 0.001535979 -0.003600987 10 8 0.001040054 0.000500731 0.000229124 11 16 0.003615195 0.001432745 -0.004567106 12 6 -0.000789287 -0.000662743 0.000567286 13 6 -0.000456265 -0.000385177 0.000372652 14 6 0.000189854 -0.000032403 -0.000381339 15 1 -0.000022096 -0.000009540 -0.000003359 16 1 0.000101373 0.000028847 -0.000113566 17 6 0.000337073 0.000403057 -0.000157487 18 1 0.000196761 0.000087368 -0.000151572 19 1 -0.000051706 0.000020743 0.000049484 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453423 RMS 0.001775225 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025546807 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172117 -1.272791 1.610102 2 6 0 0.182807 0.092912 1.518374 3 6 0 -1.022288 -1.416640 -0.481220 4 6 0 -0.452386 -2.057339 0.587275 5 1 0 0.730936 -1.789841 2.390633 6 1 0 -0.339633 -3.137062 0.607291 7 1 0 -1.306885 -1.955727 -1.385578 8 1 0 0.747386 0.703010 2.224546 9 8 0 0.802992 -0.796266 -1.224872 10 8 0 1.844019 1.516698 -0.613984 11 16 0 1.585388 0.129399 -0.440881 12 6 0 -1.474123 -0.008135 -0.367628 13 6 0 -0.828011 0.799189 0.701541 14 6 0 -1.162311 2.070639 0.970711 15 1 0 -0.696813 2.654472 1.751337 16 1 0 -1.916212 2.619470 0.425795 17 6 0 -2.450196 0.452805 -1.163452 18 1 0 -2.850538 1.454817 -1.099920 19 1 0 -2.915506 -0.140420 -1.937605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368822 0.000000 3 C 2.412659 2.780176 0.000000 4 C 1.432374 2.427755 1.370024 0.000000 5 H 1.090343 2.146169 3.385353 2.173455 0.000000 6 H 2.177849 3.396432 2.147261 1.085779 2.478191 7 H 3.409978 3.853445 1.090630 2.152358 4.294182 8 H 2.147618 1.090710 3.865984 3.426316 2.498432 9 O 2.943155 2.949689 2.066284 2.539716 3.750234 10 O 3.939932 3.055117 4.103391 4.414776 4.604332 11 S 2.858322 2.409822 3.031805 3.160926 3.525768 12 C 2.867207 2.512496 1.483558 2.480932 3.955347 13 C 2.473629 1.479121 2.519239 2.883385 3.462142 14 C 3.656234 2.453708 3.780056 4.206094 4.528120 15 H 4.024721 2.718381 4.654481 4.859625 4.711591 16 H 4.573117 3.461663 4.232252 4.903204 5.505453 17 C 4.188891 3.775503 2.449324 3.654739 5.270729 18 H 4.890860 4.232190 3.459849 4.575260 5.961437 19 H 4.837552 4.647342 2.708149 4.014544 5.894979 6 7 8 9 10 6 H 0.000000 7 H 2.510510 0.000000 8 H 4.306191 4.931725 0.000000 9 O 3.184610 2.412831 3.761569 0.000000 10 O 5.283686 4.751977 3.149911 2.608970 0.000000 11 S 3.933718 3.688556 2.852328 1.443482 1.421778 12 C 3.468101 2.203929 3.487148 2.557590 3.660037 13 C 3.967553 3.489262 2.193324 2.986087 3.063522 14 C 5.284792 4.667400 2.662603 4.111222 3.443272 15 H 5.914245 5.609488 2.473427 4.797377 3.653094 16 H 5.971282 4.958304 3.742069 4.667550 4.054205 17 C 4.525169 2.675356 4.665369 3.485281 4.458034 18 H 5.504959 3.754501 4.956042 4.293166 4.720046 19 H 4.700159 2.487516 5.608178 3.842571 5.210671 11 12 13 14 15 11 S 0.000000 12 C 3.063477 0.000000 13 C 2.752861 1.487399 0.000000 14 C 3.648404 2.491923 1.341937 0.000000 15 H 4.048488 3.490516 2.135734 1.080244 0.000000 16 H 4.383239 2.780157 2.138607 1.080053 1.801449 17 C 4.112498 1.341089 2.495929 2.971647 4.051874 18 H 4.676378 2.137990 2.786705 2.741689 3.769266 19 H 4.750898 2.135395 3.493651 4.052256 5.132477 16 17 18 19 16 H 0.000000 17 C 2.739577 0.000000 18 H 2.134757 1.080897 0.000000 19 H 3.768454 1.080622 1.802975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867634 1.0826209 0.9257597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4040715865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707807771914E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177756 0.000042624 0.000680086 2 6 -0.004267778 -0.000443809 0.004577808 3 6 -0.007168177 -0.002407175 0.003707670 4 6 -0.000674661 -0.000560968 0.000026622 5 1 0.000219717 -0.000042592 -0.000192777 6 1 0.000276448 0.000037298 -0.000078548 7 1 -0.000750759 -0.000220895 0.000349258 8 1 -0.000344225 -0.000005005 0.000337207 9 8 0.007567364 0.001532636 -0.004559103 10 8 0.001374217 0.000812609 0.000333124 11 16 0.004606861 0.001854034 -0.005562853 12 6 -0.001188603 -0.000826886 0.000880039 13 6 -0.000787203 -0.000548752 0.000632608 14 6 0.000224654 0.000003110 -0.000552102 15 1 -0.000024661 -0.000006045 -0.000015622 16 1 0.000141302 0.000043234 -0.000159218 17 6 0.000419703 0.000577696 -0.000255671 18 1 0.000261738 0.000120973 -0.000199579 19 1 -0.000063695 0.000037914 0.000051051 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567364 RMS 0.002121992 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 = 0.000003916 at pt 67 Maximum DWI gradient std dev = 0.014405469 at pt 24 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172852 -1.271991 1.612504 2 6 0 0.169230 0.090793 1.532763 3 6 0 -1.044460 -1.424470 -0.468966 4 6 0 -0.454866 -2.058995 0.586708 5 1 0 0.739743 -1.792208 2.384929 6 1 0 -0.329588 -3.137695 0.604708 7 1 0 -1.334475 -1.963437 -1.371538 8 1 0 0.734083 0.702541 2.237355 9 8 0 0.821010 -0.792632 -1.235673 10 8 0 1.847435 1.518888 -0.613134 11 16 0 1.590881 0.131503 -0.447681 12 6 0 -1.478063 -0.010759 -0.364473 13 6 0 -0.830924 0.797312 0.703743 14 6 0 -1.161605 2.070758 0.968830 15 1 0 -0.697572 2.654492 1.750476 16 1 0 -1.910905 2.621414 0.419234 17 6 0 -2.448922 0.454792 -1.164437 18 1 0 -2.840717 1.460419 -1.107621 19 1 0 -2.917825 -0.138819 -1.936125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365120 0.000000 3 C 2.416115 2.788545 0.000000 4 C 1.437241 2.430248 1.365537 0.000000 5 H 1.090244 2.144147 3.385753 2.175284 0.000000 6 H 2.179209 3.396063 2.144518 1.086099 2.474467 7 H 3.413889 3.862118 1.090519 2.148854 4.294501 8 H 2.145738 1.090753 3.874475 3.429914 2.499117 9 O 2.960068 2.978170 2.113536 2.559806 3.756929 10 O 3.942930 3.075825 4.128824 4.420572 4.602035 11 S 2.867920 2.438219 3.060478 3.170698 3.528283 12 C 2.867868 2.514636 1.482400 2.479304 3.956190 13 C 2.472939 1.478767 2.521340 2.883332 3.463957 14 C 3.656373 2.451408 3.781216 4.207179 4.532436 15 H 4.024170 2.715013 4.656628 4.861093 4.716095 16 H 4.574335 3.459906 4.231879 4.904521 5.510894 17 C 4.191286 3.776520 2.447002 3.655393 5.273954 18 H 4.893541 4.231700 3.457890 4.577042 5.966338 19 H 4.840365 4.649281 2.704617 4.014715 5.897712 6 7 8 9 10 6 H 0.000000 7 H 2.508830 0.000000 8 H 4.306314 4.940696 0.000000 9 O 3.195340 2.456696 3.782198 0.000000 10 O 5.282645 4.777689 3.167217 2.604655 0.000000 11 S 3.934893 3.714834 2.875692 1.437936 1.420574 12 C 3.469299 2.201760 3.488824 2.579932 3.668867 13 C 3.968050 3.490284 2.193215 3.003022 3.070577 14 C 5.287043 4.667112 2.659851 4.121844 3.444052 15 H 5.915879 5.610515 2.469170 4.806853 3.654217 16 H 5.975140 4.955804 3.739465 4.675231 4.050489 17 C 4.530719 2.670714 4.665307 3.500514 4.460372 18 H 5.511850 3.749827 4.954032 4.301265 4.714520 19 H 4.706173 2.480925 5.609122 3.859662 5.215937 11 12 13 14 15 11 S 0.000000 12 C 3.073367 0.000000 13 C 2.763009 1.487566 0.000000 14 C 3.652861 2.492099 1.342120 0.000000 15 H 4.053934 3.490808 2.136013 1.080298 0.000000 16 H 4.383344 2.780267 2.138844 1.080152 1.801521 17 C 4.115612 1.341360 2.495062 2.969740 4.050015 18 H 4.673393 2.138565 2.785681 2.739266 3.766643 19 H 4.755730 2.135276 3.492907 4.050346 5.130608 16 17 18 19 16 H 0.000000 17 C 2.737102 0.000000 18 H 2.131606 1.080748 0.000000 19 H 3.765699 1.080623 1.802755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831761 1.0756048 0.9215433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9583741511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573675067778E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164112 -0.000072843 0.000701076 2 6 -0.004551628 -0.000574266 0.004710418 3 6 -0.007278478 -0.002404815 0.003956500 4 6 -0.000653806 -0.000593468 0.000161444 5 1 0.000215681 -0.000043696 -0.000171645 6 1 0.000251271 0.000023747 -0.000070109 7 1 -0.000847575 -0.000243558 0.000425689 8 1 -0.000418588 -0.000018817 0.000395206 9 8 0.007892712 0.001332207 -0.005063075 10 8 0.001598457 0.001057463 0.000427652 11 16 0.005164453 0.002125673 -0.006062098 12 6 -0.001540601 -0.000915922 0.001147998 13 6 -0.001108726 -0.000672618 0.000885683 14 6 0.000242448 0.000041688 -0.000693319 15 1 -0.000021653 0.000001411 -0.000031824 16 1 0.000170715 0.000052811 -0.000193599 17 6 0.000479788 0.000708906 -0.000339748 18 1 0.000305943 0.000139785 -0.000228889 19 1 -0.000064526 0.000056311 0.000042641 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892712 RMS 0.002257720 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 = 0.000002581 at pt 45 Maximum DWI gradient std dev = 0.009819357 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173472 -1.271785 1.614806 2 6 0 0.155597 0.088574 1.546687 3 6 0 -1.065703 -1.431703 -0.456803 4 6 0 -0.457056 -2.060722 0.586773 5 1 0 0.747739 -1.794354 2.380032 6 1 0 -0.321027 -3.138439 0.602571 7 1 0 -1.364108 -1.971739 -1.355947 8 1 0 0.718930 0.701596 2.251442 9 8 0 0.838684 -0.789690 -1.246981 10 8 0 1.851158 1.521460 -0.612106 11 16 0 1.596693 0.133828 -0.454652 12 6 0 -1.482850 -0.013523 -0.360688 13 6 0 -0.834638 0.795158 0.706604 14 6 0 -1.160873 2.070983 0.966638 15 1 0 -0.698125 2.654806 1.749039 16 1 0 -1.904945 2.623619 0.411796 17 6 0 -2.447516 0.457031 -1.165618 18 1 0 -2.829994 1.466492 -1.115896 19 1 0 -2.919948 -0.136655 -1.935088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362181 0.000000 3 C 2.419233 2.795851 0.000000 4 C 1.441124 2.432335 1.362045 0.000000 5 H 1.090152 2.142548 3.386402 2.176755 0.000000 6 H 2.180262 3.395900 2.142373 1.086382 2.471476 7 H 3.417522 3.870359 1.090479 2.145885 4.295218 8 H 2.144076 1.090789 3.882070 3.432851 2.499426 9 O 2.977372 3.007080 2.159456 2.580139 3.764683 10 O 3.946643 3.096526 4.153717 4.426871 4.600548 11 S 2.878188 2.466609 3.088566 3.180959 3.531861 12 C 2.868658 2.516548 1.481379 2.478095 3.957073 13 C 2.472523 1.478366 2.523057 2.883224 3.465523 14 C 3.657143 2.449387 3.782069 4.208401 4.536663 15 H 4.024403 2.712072 4.658370 4.862632 4.720561 16 H 4.576158 3.458361 4.231362 4.906123 5.516264 17 C 4.193941 3.777374 2.445229 3.656759 5.277312 18 H 4.896499 4.231047 3.456394 4.579427 5.971164 19 H 4.843502 4.651071 2.701981 4.015925 5.900860 6 7 8 9 10 6 H 0.000000 7 H 2.506989 0.000000 8 H 4.306524 4.949649 0.000000 9 O 3.206617 2.502281 3.804896 0.000000 10 O 5.282848 4.805589 3.186538 2.601843 0.000000 11 S 3.937398 3.743273 2.900996 1.433613 1.419531 12 C 3.470273 2.199829 3.490337 2.603358 3.678994 13 C 3.968350 3.491443 2.192910 3.021298 3.078962 14 C 5.289230 4.666831 2.656992 4.133012 3.444813 15 H 5.917625 5.611542 2.464850 4.816895 3.654904 16 H 5.978837 4.953255 3.736736 4.682918 4.046164 17 C 4.536061 2.666257 4.665029 3.515686 4.462957 18 H 5.518462 3.745381 4.951655 4.308914 4.708504 19 H 4.712197 2.474586 5.609914 3.876501 5.221406 11 12 13 14 15 11 S 0.000000 12 C 3.084498 0.000000 13 C 2.774390 1.487702 0.000000 14 C 3.657432 2.492113 1.342303 0.000000 15 H 4.059283 3.490949 2.136258 1.080342 0.000000 16 H 4.383065 2.780182 2.139097 1.080231 1.801557 17 C 4.118927 1.341609 2.494177 2.967626 4.047940 18 H 4.669988 2.139061 2.784536 2.736479 3.763617 19 H 4.760766 2.135216 3.492181 4.048213 5.128504 16 17 18 19 16 H 0.000000 17 C 2.734359 0.000000 18 H 2.128027 1.080635 0.000000 19 H 3.762607 1.080620 1.802568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794307 1.0684091 0.9171046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4963841554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435771090099E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135919 -0.000184187 0.000683260 2 6 -0.004557314 -0.000672137 0.004554258 3 6 -0.006954300 -0.002256829 0.003971825 4 6 -0.000605983 -0.000596061 0.000285293 5 1 0.000197686 -0.000040827 -0.000145009 6 1 0.000212016 0.000012059 -0.000057724 7 1 -0.000881846 -0.000246117 0.000476950 8 1 -0.000463750 -0.000033503 0.000423223 9 8 0.007773047 0.001090498 -0.005219437 10 8 0.001729859 0.001210911 0.000506760 11 16 0.005383005 0.002267361 -0.006251648 12 6 -0.001811759 -0.000948057 0.001350882 13 6 -0.001381303 -0.000752809 0.001099793 14 6 0.000251097 0.000074943 -0.000796525 15 1 -0.000013904 0.000010935 -0.000049671 16 1 0.000188631 0.000056735 -0.000215067 17 6 0.000524794 0.000788621 -0.000403303 18 1 0.000329742 0.000145817 -0.000241015 19 1 -0.000055637 0.000072647 0.000027154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773047 RMS 0.002265664 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= -0.0004323345 Current lowest Hessian eigenvalue = 0.0000522911 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 45 Maximum DWI gradient std dev = 0.007487210 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173971 -1.272052 1.617025 2 6 0 0.141974 0.086203 1.560120 3 6 0 -1.086022 -1.438400 -0.444694 4 6 0 -0.459048 -2.062503 0.587349 5 1 0 0.755011 -1.796309 2.375836 6 1 0 -0.313810 -3.139299 0.600843 7 1 0 -1.395031 -1.980371 -1.339090 8 1 0 0.702342 0.700193 2.266441 9 8 0 0.856067 -0.787285 -1.258610 10 8 0 1.855161 1.524325 -0.610896 11 16 0 1.602738 0.136330 -0.461822 12 6 0 -1.488418 -0.016396 -0.356313 13 6 0 -0.839128 0.792762 0.710095 14 6 0 -1.160107 2.071306 0.964163 15 1 0 -0.698358 2.655467 1.746951 16 1 0 -1.898471 2.625982 0.403632 17 6 0 -2.445966 0.459466 -1.166985 18 1 0 -2.818582 1.472850 -1.124544 19 1 0 -2.921670 -0.133945 -1.934636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359822 0.000000 3 C 2.421971 2.802082 0.000000 4 C 1.444216 2.434018 1.359307 0.000000 5 H 1.090067 2.141275 3.387166 2.177954 0.000000 6 H 2.181093 3.395852 2.140681 1.086631 2.469129 7 H 3.420833 3.877954 1.090488 2.143357 4.296188 8 H 2.142584 1.090819 3.888712 3.435209 2.499453 9 O 2.994917 3.036140 2.204114 2.600629 3.773266 10 O 3.950918 3.117132 4.178028 4.433586 4.599729 11 S 2.889034 2.494913 3.116007 3.191643 3.536387 12 C 2.869542 2.518217 1.480482 2.477227 3.957992 13 C 2.472317 1.477948 2.524397 2.883065 3.466881 14 C 3.658420 2.447696 3.782645 4.209732 4.540809 15 H 4.025325 2.709647 4.659757 4.864276 4.725049 16 H 4.578428 3.457074 4.230712 4.907909 5.521523 17 C 4.196777 3.778076 2.443981 3.658669 5.280753 18 H 4.899599 4.230261 3.455334 4.582215 5.975837 19 H 4.846914 4.652709 2.700209 4.017991 5.904372 6 7 8 9 10 6 H 0.000000 7 H 2.505093 0.000000 8 H 4.306794 4.958250 0.000000 9 O 3.218407 2.548995 3.829125 0.000000 10 O 5.284139 4.834967 3.207374 2.600243 0.000000 11 S 3.941085 3.773147 2.927810 1.430193 1.418616 12 C 3.471076 2.198129 3.491670 2.627740 3.690278 13 C 3.968501 3.492629 2.192467 3.040729 3.088591 14 C 5.291372 4.666503 2.654165 4.144541 3.445553 15 H 5.919523 5.612486 2.460676 4.827232 3.655049 16 H 5.982349 4.950658 3.734025 4.690513 4.041369 17 C 4.541191 2.662121 4.664569 3.530751 4.465742 18 H 5.524741 3.741292 4.949008 4.316159 4.702165 19 H 4.718235 2.468723 5.610552 3.892963 5.226878 11 12 13 14 15 11 S 0.000000 12 C 3.096724 0.000000 13 C 2.786935 1.487797 0.000000 14 C 3.662086 2.491976 1.342480 0.000000 15 H 4.064453 3.490955 2.136482 1.080376 0.000000 16 H 4.382447 2.779896 2.139351 1.080297 1.801568 17 C 4.122338 1.341839 2.493280 2.965342 4.045686 18 H 4.666214 2.139479 2.783282 2.733384 3.760241 19 H 4.765762 2.135213 3.491471 4.045896 5.126209 16 17 18 19 16 H 0.000000 17 C 2.731369 0.000000 18 H 2.124062 1.080552 0.000000 19 H 3.759206 1.080610 1.802406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756058 1.0610951 0.9124919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0243786952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300143687161E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098148 -0.000267038 0.000647064 2 6 -0.004396924 -0.000738754 0.004254533 3 6 -0.006436987 -0.002053315 0.003854427 4 6 -0.000562728 -0.000579856 0.000379315 5 1 0.000175373 -0.000036388 -0.000119998 6 1 0.000171639 0.000003061 -0.000045296 7 1 -0.000868703 -0.000234506 0.000503767 8 1 -0.000482042 -0.000046562 0.000426570 9 8 0.007425691 0.000876171 -0.005143109 10 8 0.001788144 0.001280155 0.000566374 11 16 0.005365750 0.002310601 -0.006243069 12 6 -0.001993553 -0.000939861 0.001484540 13 6 -0.001585529 -0.000791178 0.001259602 14 6 0.000254930 0.000097986 -0.000858385 15 1 -0.000003134 0.000020441 -0.000066705 16 1 0.000196088 0.000055657 -0.000224250 17 6 0.000557666 0.000816985 -0.000444148 18 1 0.000336288 0.000141836 -0.000239603 19 1 -0.000040115 0.000084566 0.000008370 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425691 RMS 0.002200622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005973256 at pt 47 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174336 -1.272679 1.619179 2 6 0 0.128414 0.083666 1.573069 3 6 0 -1.105495 -1.444634 -0.432618 4 6 0 -0.460941 -2.064322 0.588342 5 1 0 0.761664 -1.798101 2.372207 6 1 0 -0.307759 -3.140264 0.599473 7 1 0 -1.426584 -1.989109 -1.321264 8 1 0 0.684737 0.698371 2.282002 9 8 0 0.873219 -0.785277 -1.270432 10 8 0 1.859412 1.527400 -0.609513 11 16 0 1.608953 0.138975 -0.469198 12 6 0 -1.494675 -0.019347 -0.351408 13 6 0 -0.844334 0.790169 0.714164 14 6 0 -1.159299 2.071711 0.961453 15 1 0 -0.698181 2.656486 1.744189 16 1 0 -1.891629 2.628404 0.394927 17 6 0 -2.444266 0.462021 -1.168517 18 1 0 -2.806702 1.479306 -1.133382 19 1 0 -2.922828 -0.130764 -1.934851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357906 0.000000 3 C 2.424336 2.807315 0.000000 4 C 1.446686 2.435340 1.357138 0.000000 5 H 1.089988 2.140251 3.387959 2.178947 0.000000 6 H 2.181763 3.395860 2.139335 1.086848 2.467317 7 H 3.423802 3.884788 1.090524 2.141195 4.297282 8 H 2.141234 1.090845 3.894428 3.437083 2.499286 9 O 3.012615 3.065175 2.247664 2.621256 3.782469 10 O 3.955627 3.137576 4.201779 4.440649 4.599419 11 S 2.900381 2.523075 3.142830 3.202712 3.541714 12 C 2.870479 2.519651 1.479695 2.476622 3.958928 13 C 2.472262 1.477532 2.525403 2.882870 3.468065 14 C 3.660072 2.446344 3.782990 4.211138 4.544862 15 H 4.026817 2.707756 4.660856 4.866035 4.729578 16 H 4.580988 3.456050 4.229950 4.909782 5.526622 17 C 4.199704 3.778642 2.443193 3.660949 5.284209 18 H 4.902714 4.229373 3.454649 4.585219 5.980283 19 H 4.850518 4.654199 2.699196 4.020701 5.908151 6 7 8 9 10 6 H 0.000000 7 H 2.503229 0.000000 8 H 4.307096 4.966262 0.000000 9 O 3.230668 2.596322 3.854417 0.000000 10 O 5.286337 4.865202 3.229243 2.599589 0.000000 11 S 3.945789 3.803845 2.955707 1.427418 1.417795 12 C 3.471753 2.196638 3.492822 2.652957 3.702559 13 C 3.968547 3.493761 2.191940 3.061150 3.099334 14 C 5.293471 4.666101 2.651486 4.156299 3.446276 15 H 5.921581 5.613299 2.456811 4.837662 3.654590 16 H 5.985651 4.948031 3.731453 4.697981 4.036263 17 C 4.546088 2.658392 4.663969 3.545681 4.468687 18 H 5.530636 3.737637 4.946196 4.323071 4.695676 19 H 4.724243 2.463470 5.611047 3.908941 5.232194 11 12 13 14 15 11 S 0.000000 12 C 3.109895 0.000000 13 C 2.800538 1.487852 0.000000 14 C 3.666804 2.491707 1.342648 0.000000 15 H 4.069375 3.490847 2.136692 1.080401 0.000000 16 H 4.381557 2.779420 2.139591 1.080355 1.801559 17 C 4.125772 1.342053 2.492379 2.962940 4.043309 18 H 4.662149 2.139827 2.781947 2.730058 3.756598 19 H 4.770528 2.135258 3.490779 4.043453 5.123783 16 17 18 19 16 H 0.000000 17 C 2.728183 0.000000 18 H 2.119791 1.080492 0.000000 19 H 3.755562 1.080594 1.802266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717654 1.0537039 0.9077441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5470636369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170164909542E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052673 -0.000317172 0.000603340 2 6 -0.004144087 -0.000774741 0.003896718 3 6 -0.005862718 -0.001840636 0.003664848 4 6 -0.000537072 -0.000551902 0.000443423 5 1 0.000153018 -0.000031449 -0.000099270 6 1 0.000135361 -0.000003117 -0.000034369 7 1 -0.000824820 -0.000214931 0.000509903 8 1 -0.000479135 -0.000056747 0.000412533 9 8 0.006976484 0.000707578 -0.004931739 10 8 0.001791895 0.001285701 0.000604939 11 16 0.005202048 0.002286518 -0.006101349 12 6 -0.002092647 -0.000905005 0.001555074 13 6 -0.001717208 -0.000793997 0.001362172 14 6 0.000255551 0.000108890 -0.000880101 15 1 0.000008700 0.000028240 -0.000080736 16 1 0.000195157 0.000051061 -0.000223128 17 6 0.000578535 0.000799810 -0.000463077 18 1 0.000329859 0.000131007 -0.000229062 19 1 -0.000021593 0.000090894 -0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976484 RMS 0.002096219 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107886 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174538 -1.273571 1.621281 2 6 0 0.114962 0.080979 1.585558 3 6 0 -1.124234 -1.450479 -0.420563 4 6 0 -0.462835 -2.066167 0.589679 5 1 0 0.767785 -1.799750 2.369014 6 1 0 -0.302718 -3.141314 0.598417 7 1 0 -1.458263 -1.997791 -1.302736 8 1 0 0.666489 0.696179 2.297838 9 8 0 0.890208 -0.783553 -1.282378 10 8 0 1.863880 1.530620 -0.607972 11 16 0 1.615297 0.141738 -0.476769 12 6 0 -1.501525 -0.022351 -0.346042 13 6 0 -0.850169 0.787427 0.718742 14 6 0 -1.158447 2.072173 0.958572 15 1 0 -0.697539 2.657833 1.740794 16 1 0 -1.884556 2.630802 0.385880 17 6 0 -2.442424 0.464613 -1.170184 18 1 0 -2.794553 1.485690 -1.142267 19 1 0 -2.923327 -0.127238 -1.935744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356330 0.000000 3 C 2.426363 2.811671 0.000000 4 C 1.448674 2.436362 1.355400 0.000000 5 H 1.089913 2.139421 3.388727 2.179779 0.000000 6 H 2.182312 3.395891 2.138254 1.087039 2.465925 7 H 3.426429 3.890831 1.090576 2.139343 4.298403 8 H 2.140014 1.090869 3.899298 3.438565 2.498998 9 O 3.030435 3.094104 2.290303 2.642049 3.792138 10 O 3.960673 3.157808 4.225032 4.448016 4.599482 11 S 2.912165 2.551057 3.169123 3.214155 3.547694 12 C 2.871428 2.520870 1.479003 2.476214 3.959854 13 C 2.472310 1.477131 2.526134 2.882652 3.469101 14 C 3.661972 2.445309 3.783155 4.212578 4.548792 15 H 4.028740 2.706370 4.661734 4.867888 4.734120 16 H 4.583691 3.455271 4.229101 4.911654 5.531504 17 C 4.202624 3.779089 2.442771 3.663432 5.287599 18 H 4.905734 4.228418 3.454259 4.588271 5.984435 19 H 4.854202 4.655548 2.698791 4.023833 5.912068 6 7 8 9 10 6 H 0.000000 7 H 2.501462 0.000000 8 H 4.307405 4.973547 0.000000 9 O 3.243377 2.643881 3.880412 0.000000 10 O 5.289280 4.895816 3.251733 2.599664 0.000000 11 S 3.951359 3.834916 2.984306 1.425105 1.417039 12 C 3.472329 2.195335 3.493804 2.678907 3.715680 13 C 3.968524 3.494795 2.191374 3.082430 3.111040 14 C 5.295510 4.665620 2.649034 4.168215 3.446998 15 H 5.923767 5.613966 2.453357 4.848057 3.653517 16 H 5.988715 4.945404 3.729099 4.705340 4.030994 17 C 4.550714 2.655103 4.663275 3.560469 4.471767 18 H 5.536098 3.734442 4.943324 4.329729 4.689188 19 H 4.730139 2.458878 5.611418 3.924371 5.237253 11 12 13 14 15 11 S 0.000000 12 C 3.123875 0.000000 13 C 2.815082 1.487874 0.000000 14 C 3.671571 2.491335 1.342805 0.000000 15 H 4.074007 3.490654 2.136892 1.080419 0.000000 16 H 4.380477 2.778785 2.139810 1.080406 1.801536 17 C 4.129185 1.342250 2.491491 2.960481 4.040870 18 H 4.657882 2.140113 2.780567 2.726597 3.752789 19 H 4.774941 2.135340 3.490114 4.040950 5.121297 16 17 18 19 16 H 0.000000 17 C 2.724872 0.000000 18 H 2.115327 1.080450 0.000000 19 H 3.751769 1.080573 1.802144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679593 1.0462571 0.9028898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0675769197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475837035538E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000557 -0.000338717 0.000557972 2 6 -0.003844839 -0.000783197 0.003526672 3 6 -0.005298956 -0.001639415 0.003438869 4 6 -0.000532001 -0.000516516 0.000484029 5 1 0.000131991 -0.000026511 -0.000082938 6 1 0.000104186 -0.000006903 -0.000025032 7 1 -0.000764103 -0.000192105 0.000500399 8 1 -0.000461255 -0.000063732 0.000387714 9 8 0.006495878 0.000583346 -0.004654732 10 8 0.001756488 0.001248801 0.000622913 11 16 0.004957555 0.002218288 -0.005868293 12 6 -0.002122261 -0.000853660 0.001572761 13 6 -0.001781772 -0.000769324 0.001411659 14 6 0.000252820 0.000107924 -0.000865900 15 1 0.000019867 0.000033301 -0.000090458 16 1 0.000188160 0.000044490 -0.000214099 17 6 0.000586306 0.000746287 -0.000462543 18 1 0.000314632 0.000116082 -0.000213311 19 1 -0.000003253 0.000091558 -0.000025684 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495878 RMS 0.001972387 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733856 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44038 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174540 -1.274648 1.623347 2 6 0 0.101655 0.078166 1.597612 3 6 0 -1.142358 -1.455999 -0.408529 4 6 0 -0.464832 -2.068023 0.591315 5 1 0 0.773424 -1.801270 2.366156 6 1 0 -0.298581 -3.142425 0.597652 7 1 0 -1.489725 -2.006311 -1.283728 8 1 0 0.647904 0.693667 2.313720 9 8 0 0.907105 -0.782018 -1.294424 10 8 0 1.868535 1.533937 -0.606297 11 16 0 1.621750 0.144601 -0.484515 12 6 0 -1.508870 -0.025385 -0.340286 13 6 0 -0.856540 0.784585 0.723750 14 6 0 -1.157554 2.072665 0.955593 15 1 0 -0.696419 2.659443 1.736857 16 1 0 -1.877370 2.633116 0.376682 17 6 0 -2.440457 0.467154 -1.171951 18 1 0 -2.782298 1.491860 -1.151105 19 1 0 -2.923141 -0.123522 -1.937263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355021 0.000000 3 C 2.428091 2.815285 0.000000 4 C 1.450286 2.437144 1.353995 0.000000 5 H 1.089843 2.138741 3.389441 2.180481 0.000000 6 H 2.182770 3.395927 2.137380 1.087207 2.464853 7 H 3.428730 3.896108 1.090634 2.137756 4.299481 8 H 2.138914 1.090889 3.903426 3.439737 2.498642 9 O 3.048396 3.122905 2.332243 2.663086 3.802182 10 O 3.965990 3.177790 4.247859 4.455669 4.599821 11 S 2.924340 2.578827 3.194994 3.225978 3.554208 12 C 2.872347 2.521897 1.478393 2.475937 3.960740 13 C 2.472416 1.476754 2.526651 2.882420 3.470004 14 C 3.663997 2.444549 3.783190 4.214007 4.552552 15 H 4.030947 2.705421 4.662447 4.869788 4.738609 16 H 4.586407 3.454704 4.228198 4.913454 5.536108 17 C 4.205446 3.779435 2.442620 3.665969 5.290839 18 H 4.908568 4.227430 3.454084 4.591236 5.988238 19 H 4.857845 4.656760 2.698835 4.027167 5.915982 6 7 8 9 10 6 H 0.000000 7 H 2.499834 0.000000 8 H 4.307705 4.980057 0.000000 9 O 3.256555 2.691431 3.906857 0.000000 10 O 5.292849 4.926477 3.274522 2.600291 0.000000 11 S 3.957688 3.866062 3.013298 1.423128 1.416329 12 C 3.472818 2.194201 3.494632 2.705514 3.729492 13 C 3.968454 3.495710 2.190804 3.104467 3.123554 14 C 5.297463 4.665077 2.646851 4.180264 3.447745 15 H 5.926022 5.614493 2.450357 4.858355 3.651866 16 H 5.991517 4.942824 3.727008 4.712647 4.025699 17 C 4.555018 2.652247 4.662529 3.575137 4.474975 18 H 5.541083 3.731694 4.940486 4.336215 4.682824 19 H 4.735809 2.454931 5.611685 3.939244 5.242022 11 12 13 14 15 11 S 0.000000 12 C 3.138547 0.000000 13 C 2.830442 1.487870 0.000000 14 C 3.676393 2.490891 1.342948 0.000000 15 H 4.078336 3.490402 2.137082 1.080430 0.000000 16 H 4.379292 2.778032 2.140004 1.080453 1.801504 17 C 4.132570 1.342429 2.490630 2.958031 4.038436 18 H 4.653503 2.140346 2.779184 2.723106 3.748929 19 H 4.778953 2.135446 3.489482 4.038459 5.118823 16 17 18 19 16 H 0.000000 17 C 2.721529 0.000000 18 H 2.110803 1.080422 0.000000 19 H 3.747936 1.080548 1.802038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642252 1.0387614 0.8979483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5877743312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668137786533E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056913 -0.000338685 0.000514663 2 6 -0.003527218 -0.000769002 0.003166830 3 6 -0.004774183 -0.001456776 0.003197517 4 6 -0.000545631 -0.000476917 0.000508768 5 1 0.000112382 -0.000021846 -0.000070068 6 1 0.000077383 -0.000008958 -0.000016784 7 1 -0.000696370 -0.000168969 0.000480179 8 1 -0.000433741 -0.000067695 0.000357041 9 8 0.006022193 0.000496452 -0.004355927 10 8 0.001693807 0.001186241 0.000622240 11 16 0.004676190 0.002121677 -0.005574056 12 6 -0.002097027 -0.000792874 0.001548504 13 6 -0.001789396 -0.000725288 0.001415600 14 6 0.000245718 0.000096859 -0.000821817 15 1 0.000029142 0.000035296 -0.000095371 16 1 0.000177125 0.000037147 -0.000199481 17 6 0.000579889 0.000666892 -0.000445714 18 1 0.000294030 0.000099141 -0.000195245 19 1 0.000012620 0.000087307 -0.000036881 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022193 RMS 0.001840829 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683571 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74549 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174297 -1.275846 1.625391 2 6 0 0.088530 0.075262 1.609251 3 6 0 -1.159977 -1.461249 -0.396516 4 6 0 -0.467029 -2.069878 0.593225 5 1 0 0.778591 -1.802669 2.363565 6 1 0 -0.295301 -3.143580 0.597187 7 1 0 -1.520749 -2.014609 -1.264413 8 1 0 0.629233 0.690889 2.329471 9 8 0 0.923987 -0.780595 -1.306580 10 8 0 1.873352 1.537317 -0.604513 11 16 0 1.628305 0.147548 -0.492408 12 6 0 -1.516615 -0.028428 -0.334214 13 6 0 -0.863346 0.781688 0.729103 14 6 0 -1.156632 2.073155 0.952597 15 1 0 -0.694843 2.661228 1.732509 16 1 0 -1.870174 2.635302 0.367515 17 6 0 -2.438397 0.469565 -1.173780 18 1 0 -2.770075 1.497704 -1.159836 19 1 0 -2.922311 -0.119781 -1.939303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353924 0.000000 3 C 2.429562 2.818286 0.000000 4 C 1.451604 2.437741 1.352846 0.000000 5 H 1.089777 2.138177 3.390083 2.181072 0.000000 6 H 2.183153 3.395960 2.136667 1.087356 2.464017 7 H 3.430732 3.900677 1.090692 2.136399 4.300478 8 H 2.137929 1.090905 3.906914 3.440665 2.498259 9 O 3.066555 3.151595 2.373692 2.684480 3.812576 10 O 3.971542 3.197490 4.270333 4.463610 4.600380 11 S 2.936880 2.606359 3.220550 3.238210 3.561172 12 C 2.873201 2.522756 1.477852 2.475740 3.961554 13 C 2.472545 1.476403 2.527009 2.882179 3.470782 14 C 3.666037 2.444012 3.783137 4.215379 4.556087 15 H 4.033290 2.704826 4.663037 4.871676 4.742955 16 H 4.589029 3.454306 4.227275 4.915127 5.540375 17 C 4.208086 3.779695 2.442650 3.668428 5.293852 18 H 4.911150 4.226441 3.454052 4.594005 5.991648 19 H 4.861328 4.657836 2.699176 4.030506 5.919752 6 7 8 9 10 6 H 0.000000 7 H 2.498370 0.000000 8 H 4.307983 4.985794 0.000000 9 O 3.270273 2.738850 3.933575 0.000000 10 O 5.296974 4.956971 3.297353 2.601328 0.000000 11 S 3.964720 3.897109 3.042428 1.421404 1.415653 12 C 3.473223 2.193217 3.495325 2.732726 3.743861 13 C 3.968350 3.496506 2.190255 3.127186 3.136722 14 C 5.299295 4.664496 2.644949 4.192463 3.448553 15 H 5.928270 5.614901 2.447811 4.868554 3.649722 16 H 5.994034 4.940340 3.725191 4.719987 4.020496 17 C 4.558947 2.649795 4.661771 3.589731 4.478319 18 H 5.545552 3.729356 4.937763 4.342611 4.676683 19 H 4.741130 2.451576 5.611870 3.953609 5.246524 11 12 13 14 15 11 S 0.000000 12 C 3.153810 0.000000 13 C 2.846498 1.487847 0.000000 14 C 3.681287 2.490406 1.343076 0.000000 15 H 4.082384 3.490115 2.137262 1.080436 0.000000 16 H 4.378098 2.777208 2.140171 1.080496 1.801467 17 C 4.135944 1.342591 2.489813 2.955655 4.036072 18 H 4.649100 2.140536 2.777838 2.719690 3.745134 19 H 4.782581 2.135565 3.488892 4.036046 5.116427 16 17 18 19 16 H 0.000000 17 C 2.718250 0.000000 18 H 2.106359 1.080405 0.000000 19 H 3.744180 1.080521 1.801944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605914 1.0312120 0.8929304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1085541270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172808430221E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118115 -0.000324371 0.000476032 2 6 -0.003207929 -0.000737586 0.002826959 3 6 -0.004296922 -0.001293523 0.002953135 4 6 -0.000574146 -0.000435898 0.000524347 5 1 0.000093953 -0.000017655 -0.000059495 6 1 0.000053872 -0.000009959 -0.000009044 7 1 -0.000627746 -0.000147077 0.000453286 8 1 -0.000400595 -0.000069047 0.000323782 9 8 0.005574943 0.000439125 -0.004060447 10 8 0.001612866 0.001109850 0.000605729 11 16 0.004385535 0.002007283 -0.005241769 12 6 -0.002030589 -0.000727439 0.001492393 13 6 -0.001751765 -0.000669113 0.001382727 14 6 0.000233024 0.000078187 -0.000754736 15 1 0.000035838 0.000034466 -0.000095661 16 1 0.000163565 0.000029879 -0.000181266 17 6 0.000558955 0.000571895 -0.000415966 18 1 0.000270536 0.000081659 -0.000176665 19 1 0.000024721 0.000079324 -0.000043342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574943 RMS 0.001708454 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004814314 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05060 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173758 -1.277116 1.627439 2 6 0 0.075618 0.072299 1.620486 3 6 0 -1.177183 -1.466271 -0.384532 4 6 0 -0.469524 -2.071723 0.595406 5 1 0 0.783261 -1.803958 2.361212 6 1 0 -0.292886 -3.144767 0.597059 7 1 0 -1.551203 -2.022651 -1.244926 8 1 0 0.610683 0.687897 2.344948 9 8 0 0.940933 -0.779217 -1.318878 10 8 0 1.878303 1.540737 -0.602649 11 16 0 1.634971 0.150565 -0.500422 12 6 0 -1.524675 -0.031463 -0.327897 13 6 0 -0.870492 0.778773 0.734717 14 6 0 -1.155704 2.073612 0.949663 15 1 0 -0.692871 2.663089 1.727899 16 1 0 -1.863058 2.637335 0.358544 17 6 0 -2.436290 0.471774 -1.175627 18 1 0 -2.757994 1.503136 -1.168425 19 1 0 -2.920931 -0.116172 -1.941728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352997 0.000000 3 C 2.430813 2.820782 0.000000 4 C 1.452689 2.438196 1.351899 0.000000 5 H 1.089716 2.137703 3.390647 2.181569 0.000000 6 H 2.183475 3.395985 2.136083 1.087487 2.463351 7 H 3.432462 3.904607 1.090746 2.135243 4.301370 8 H 2.137053 1.090917 3.909855 3.441402 2.497876 9 O 3.085003 3.180207 2.414842 2.706371 3.823352 10 O 3.977318 3.216880 4.292513 4.471856 4.601149 11 S 2.949781 2.633621 3.245890 3.250892 3.568545 12 C 2.873963 2.523470 1.477374 2.475579 3.962274 13 C 2.472668 1.476081 2.527252 2.881928 3.471438 14 C 3.668000 2.443647 3.783030 4.216651 4.559342 15 H 4.035635 2.704497 4.663533 4.873486 4.747058 16 H 4.591475 3.454038 4.226367 4.916632 5.544256 17 C 4.210480 3.779883 2.442785 3.670709 5.296574 18 H 4.913433 4.225480 3.454103 4.596499 5.994639 19 H 4.864550 4.658777 2.699682 4.033686 5.923256 6 7 8 9 10 6 H 0.000000 7 H 2.497081 0.000000 8 H 4.308233 4.990794 0.000000 9 O 3.284654 2.786098 3.960443 0.000000 10 O 5.301633 4.987161 3.320018 2.602659 0.000000 11 S 3.972444 3.927959 3.071485 1.419878 1.415005 12 C 3.473544 2.192368 3.495902 2.760507 3.758665 13 C 3.968217 3.497190 2.189745 3.150531 3.150399 14 C 5.300968 4.663906 2.643322 4.204854 3.449468 15 H 5.930429 5.615210 2.445688 4.878692 3.647200 16 H 5.996252 4.938000 3.723642 4.727466 4.015496 17 C 4.562452 2.647704 4.661030 3.604321 4.481819 18 H 5.549477 3.727381 4.935219 4.349003 4.670843 19 H 4.745993 2.448745 5.611989 3.967564 5.250822 11 12 13 14 15 11 S 0.000000 12 C 3.169583 0.000000 13 C 2.863138 1.487812 0.000000 14 C 3.686288 2.489908 1.343189 0.000000 15 H 4.086201 3.489814 2.137430 1.080439 0.000000 16 H 4.376992 2.776362 2.140315 1.080536 1.801426 17 C 4.139353 1.342735 2.489054 2.953413 4.033836 18 H 4.644762 2.140691 2.776565 2.716446 3.741513 19 H 4.785891 2.135687 3.488350 4.033773 5.114167 16 17 18 19 16 H 0.000000 17 C 2.715130 0.000000 18 H 2.102131 1.080394 0.000000 19 H 3.740608 1.080494 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570786 1.0235965 0.8878405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6301315841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270514800252E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181245 -0.000302212 0.000443876 2 6 -0.002896715 -0.000694034 0.002510501 3 6 -0.003866496 -0.001147948 0.002712883 4 6 -0.000613191 -0.000395902 0.000535894 5 1 0.000076495 -0.000014086 -0.000050281 6 1 0.000032776 -0.000010470 -0.000001387 7 1 -0.000561642 -0.000127093 0.000422666 8 1 -0.000364591 -0.000068233 0.000289966 9 8 0.005162602 0.000404369 -0.003780939 10 8 0.001520536 0.001027463 0.000576583 11 16 0.004101787 0.001882374 -0.004889594 12 6 -0.001934675 -0.000660663 0.001413298 13 6 -0.001680242 -0.000606747 0.001321762 14 6 0.000213775 0.000054649 -0.000671656 15 1 0.000039730 0.000031403 -0.000091981 16 1 0.000148509 0.000023163 -0.000161053 17 6 0.000524198 0.000470383 -0.000376546 18 1 0.000245797 0.000064650 -0.000158523 19 1 0.000032591 0.000068934 -0.000045470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162602 RMS 0.001579380 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027153 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35572 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172870 -1.278424 1.629519 2 6 0 0.062957 0.069309 1.631318 3 6 0 -1.194045 -1.471096 -0.372588 4 6 0 -0.472410 -2.073556 0.597871 5 1 0 0.787384 -1.805149 2.359099 6 1 0 -0.291386 -3.145989 0.597331 7 1 0 -1.581003 -2.030421 -1.225378 8 1 0 0.592435 0.684742 2.360022 9 8 0 0.958022 -0.777825 -1.331364 10 8 0 1.883368 1.544180 -0.600735 11 16 0 1.641761 0.153637 -0.508529 12 6 0 -1.532968 -0.034471 -0.321405 13 6 0 -0.877885 0.775875 0.740511 14 6 0 -1.154801 2.074007 0.946871 15 1 0 -0.690588 2.664928 1.723187 16 1 0 -1.856113 2.639199 0.349918 17 6 0 -2.434188 0.473724 -1.177451 18 1 0 -2.746156 1.508090 -1.176844 19 1 0 -2.919132 -0.112833 -1.944388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352209 0.000000 3 C 2.431874 2.822860 0.000000 4 C 1.453588 2.438544 1.351113 0.000000 5 H 1.089658 2.137301 3.391131 2.181982 0.000000 6 H 2.183745 3.396002 2.135604 1.087604 2.462808 7 H 3.433949 3.907964 1.090795 2.134263 4.302149 8 H 2.136280 1.090924 3.912327 3.441988 2.497512 9 O 3.103851 3.208779 2.455864 2.728920 3.834583 10 O 3.983331 3.235924 4.314442 4.480442 4.602152 11 S 2.963054 2.660579 3.271090 3.264082 3.576325 12 C 2.874614 2.524059 1.476949 2.475423 3.962883 13 C 2.472765 1.475789 2.527414 2.881668 3.471978 14 C 3.669812 2.443403 3.782891 4.217788 4.562272 15 H 4.037866 2.704350 4.663951 4.875158 4.750829 16 H 4.593683 3.453860 4.225502 4.917944 5.547713 17 C 4.212583 3.780008 2.442966 3.672734 5.298960 18 H 4.915390 4.224569 3.454190 4.598666 5.997196 19 H 4.867432 4.659582 2.700252 4.036579 5.926399 6 7 8 9 10 6 H 0.000000 7 H 2.495971 0.000000 8 H 4.308447 4.995102 0.000000 9 O 3.299861 2.833175 3.987366 0.000000 10 O 5.306844 5.016954 3.342338 2.604187 0.000000 11 S 3.980894 3.958560 3.100282 1.418513 1.414385 12 C 3.473780 2.191641 3.496378 2.788839 3.773793 13 C 3.968059 3.497770 2.189283 3.174461 3.164451 14 C 5.302454 4.663330 2.641948 4.217502 3.450546 15 H 5.932425 5.615442 2.443940 4.888839 3.644440 16 H 5.998164 4.935848 3.722339 4.735200 4.010801 17 C 4.565498 2.645933 4.660332 3.618999 4.485507 18 H 5.552842 3.725722 4.932902 4.355482 4.665372 19 H 4.750308 2.446367 5.612057 3.981249 5.255008 11 12 13 14 15 11 S 0.000000 12 C 3.185797 0.000000 13 C 2.880260 1.487770 0.000000 14 C 3.691446 2.489421 1.343285 0.000000 15 H 4.089865 3.489516 2.137582 1.080439 0.000000 16 H 4.376079 2.775537 2.140437 1.080570 1.801383 17 C 4.142858 1.342860 2.488363 2.951352 4.031776 18 H 4.640583 2.140817 2.775397 2.713455 3.738157 19 H 4.788992 2.135806 3.487861 4.031688 5.112091 16 17 18 19 16 H 0.000000 17 C 2.712251 0.000000 18 H 2.098234 1.080388 0.000000 19 H 3.737315 1.080469 1.801787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537008 1.0158988 0.8826772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1522707320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360244218967E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244444 -0.000277263 0.000419160 2 6 -0.002599113 -0.000642662 0.002218065 3 6 -0.003478627 -0.001017696 0.002480756 4 6 -0.000658530 -0.000358890 0.000546800 5 1 0.000059932 -0.000011242 -0.000041769 6 1 0.000013547 -0.000010898 0.000006395 7 1 -0.000499722 -0.000109204 0.000390282 8 1 -0.000327565 -0.000065672 0.000256814 9 8 0.004787161 0.000386219 -0.003522294 10 8 0.001422088 0.000944068 0.000538056 11 16 0.003833581 0.001752130 -0.004531723 12 6 -0.001818957 -0.000594898 0.001318840 13 6 -0.001584958 -0.000542790 0.001240801 14 6 0.000187544 0.000028837 -0.000579123 15 1 0.000040926 0.000026853 -0.000085227 16 1 0.000132616 0.000017217 -0.000140093 17 6 0.000477288 0.000369710 -0.000330427 18 1 0.000220844 0.000048801 -0.000141217 19 1 0.000036389 0.000057381 -0.000044096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787161 RMS 0.001456062 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258586 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66083 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171579 -1.279752 1.631668 2 6 0 0.050584 0.066320 1.641735 3 6 0 -1.210607 -1.475742 -0.360700 4 6 0 -0.475777 -2.075379 0.600649 5 1 0 0.790889 -1.806261 2.357256 6 1 0 -0.290878 -3.147254 0.598084 7 1 0 -1.610086 -2.037907 -1.205867 8 1 0 0.574651 0.681477 2.374575 9 8 0 0.975331 -0.776370 -1.344085 10 8 0 1.888525 1.547634 -0.598801 11 16 0 1.648697 0.156753 -0.516707 12 6 0 -1.541420 -0.037437 -0.314807 13 6 0 -0.885439 0.773020 0.746406 14 6 0 -1.153967 2.074315 0.944290 15 1 0 -0.688097 2.666658 1.718527 16 1 0 -1.849433 2.640879 0.341771 17 6 0 -2.432156 0.475371 -1.179204 18 1 0 -2.734657 1.512526 -1.185061 19 1 0 -2.917066 -0.109870 -1.947133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.432772 2.824589 0.000000 4 C 1.454335 2.438809 1.350456 0.000000 5 H 1.089604 2.136956 3.391536 2.182323 0.000000 6 H 2.183970 3.396006 2.135210 1.087709 2.462350 7 H 3.435219 3.910810 1.090835 2.133439 4.302812 8 H 2.135603 1.090926 3.914393 3.442451 2.497178 9 O 3.123222 3.237345 2.496896 2.752295 3.846377 10 O 3.989613 3.254585 4.336141 4.489413 4.603444 11 S 2.976733 2.687194 3.296209 3.277848 3.584540 12 C 2.875148 2.524539 1.476572 2.475250 3.963373 13 C 2.472822 1.475526 2.527519 2.881397 3.472406 14 C 3.671419 2.443238 3.782739 4.218766 4.564844 15 H 4.039894 2.704313 4.664299 4.876643 4.754196 16 H 4.595614 3.453741 4.224705 4.919048 5.550724 17 C 4.214367 3.780081 2.443148 3.674455 5.300982 18 H 4.917010 4.223725 3.454279 4.600474 5.999319 19 H 4.869924 4.660253 2.700811 4.039098 5.929118 6 7 8 9 10 6 H 0.000000 7 H 2.495035 0.000000 8 H 4.308624 4.998769 0.000000 9 O 3.316082 2.880097 4.014261 0.000000 10 O 5.312656 5.046277 3.364143 2.605833 0.000000 11 S 3.990134 3.988877 3.128645 1.417284 1.413792 12 C 3.473930 2.191024 3.496766 2.817707 3.789146 13 C 3.967877 3.498256 2.188876 3.198942 3.178756 14 C 5.303730 4.662788 2.640801 4.230481 3.451852 15 H 5.934202 5.615611 2.442514 4.899084 3.641594 16 H 5.999772 4.933914 3.721254 4.743310 4.006518 17 C 4.568067 2.644443 4.659690 3.633870 4.489421 18 H 5.555647 3.724335 4.930839 4.362149 4.660338 19 H 4.754019 2.444382 5.612084 3.994827 5.259185 11 12 13 14 15 11 S 0.000000 12 C 3.202393 0.000000 13 C 2.897773 1.487724 0.000000 14 C 3.696820 2.488964 1.343366 0.000000 15 H 4.093470 3.489232 2.137716 1.080439 0.000000 16 H 4.375474 2.774769 2.140539 1.080601 1.801339 17 C 4.146538 1.342968 2.487750 2.949511 4.029929 18 H 4.636659 2.140921 2.774354 2.710780 3.735138 19 H 4.792014 2.135916 3.487428 4.029828 5.110233 16 17 18 19 16 H 0.000000 17 C 2.709678 0.000000 18 H 2.094760 1.080385 0.000000 19 H 3.734373 1.080445 1.801720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504670 1.0081017 0.8774357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6744777054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442423691317E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305921 -0.000253139 0.000402024 2 6 -0.002318222 -0.000586907 0.001949231 3 6 -0.003128199 -0.000900526 0.002258819 4 6 -0.000706231 -0.000326229 0.000558863 5 1 0.000044303 -0.000009176 -0.000033577 6 1 -0.000004061 -0.000011494 0.000014350 7 1 -0.000442649 -0.000093369 0.000357359 8 1 -0.000290738 -0.000061735 0.000225069 9 8 0.004446850 0.000379678 -0.003284866 10 8 0.001321585 0.000862716 0.000493209 11 16 0.003584719 0.001620408 -0.004179029 12 6 -0.001691180 -0.000531852 0.001215447 13 6 -0.001474490 -0.000480597 0.001146999 14 6 0.000154552 0.000002967 -0.000482890 15 1 0.000039749 0.000021543 -0.000076369 16 1 0.000116318 0.000012102 -0.000119339 17 6 0.000420644 0.000275333 -0.000280264 18 1 0.000196314 0.000034570 -0.000124850 19 1 0.000036657 0.000045705 -0.000040185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446850 RMS 0.001339923 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465828 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96595 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169828 -1.281090 1.633929 2 6 0 0.038544 0.063357 1.651718 3 6 0 -1.226892 -1.480222 -0.348891 4 6 0 -0.479707 -2.077201 0.603776 5 1 0 0.793696 -1.807315 2.355734 6 1 0 -0.291459 -3.148582 0.599413 7 1 0 -1.638388 -2.045098 -1.186491 8 1 0 0.557491 0.678155 2.388490 9 8 0 0.992926 -0.774807 -1.357083 10 8 0 1.893757 1.551092 -0.596877 11 16 0 1.655800 0.159900 -0.524935 12 6 0 -1.549963 -0.040345 -0.308164 13 6 0 -0.893077 0.770231 0.752331 14 6 0 -1.153254 2.074512 0.941987 15 1 0 -0.685517 2.668208 1.714058 16 1 0 -1.843119 2.642364 0.334219 17 6 0 -2.430259 0.476690 -1.180841 18 1 0 -2.723592 1.516416 -1.193032 19 1 0 -2.914893 -0.107360 -1.949821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.433528 2.826023 0.000000 4 C 1.454958 2.439007 1.349905 0.000000 5 H 1.089553 2.136658 3.391867 2.182601 0.000000 6 H 2.184155 3.395998 2.134886 1.087802 2.461954 7 H 3.436295 3.913198 1.090865 2.132751 4.303363 8 H 2.135014 1.090924 3.916104 3.442814 2.496883 9 O 3.143242 3.265923 2.538042 2.776661 3.858857 10 O 3.996208 3.272820 4.357616 4.498823 4.605099 11 S 2.990862 2.713421 3.321281 3.292263 3.593244 12 C 2.875562 2.524925 1.476238 2.475048 3.963745 13 C 2.472833 1.475292 2.527580 2.881113 3.472729 14 C 3.672791 2.443121 3.782581 4.219570 4.567042 15 H 4.041657 2.704329 4.664582 4.877908 4.757113 16 H 4.597249 3.453655 4.223990 4.919944 5.553284 17 C 4.215824 3.780109 2.443304 3.675849 5.302633 18 H 4.918296 4.222959 3.454349 4.601915 6.001021 19 H 4.872002 4.660795 2.701309 4.041195 5.931380 6 7 8 9 10 6 H 0.000000 7 H 2.494263 0.000000 8 H 4.308761 5.001848 0.000000 9 O 3.333516 2.926868 4.041042 0.000000 10 O 5.319136 5.075064 3.385268 2.607530 0.000000 11 S 4.000253 4.018874 3.156408 1.416174 1.413228 12 C 3.473998 2.190505 3.497077 2.847095 3.804634 13 C 3.967672 3.498656 2.188525 3.223938 3.193204 14 C 5.304786 4.662291 2.639854 4.243869 3.453454 15 H 5.935719 5.615728 2.441360 4.909524 3.638822 16 H 6.001086 4.932218 3.720360 4.751917 4.002757 17 C 4.570160 2.643200 4.659116 3.649041 4.493603 18 H 5.557908 3.723184 4.929046 4.369110 4.655805 19 H 4.757102 2.442737 5.612078 4.008474 5.263462 11 12 13 14 15 11 S 0.000000 12 C 3.219318 0.000000 13 C 2.915594 1.487677 0.000000 14 C 3.702483 2.488549 1.343432 0.000000 15 H 4.097129 3.488970 2.137830 1.080439 0.000000 16 H 4.375296 2.774081 2.140626 1.080626 1.801296 17 C 4.150475 1.343060 2.487217 2.947910 4.028315 18 H 4.633095 2.141005 2.773448 2.708457 3.732499 19 H 4.795097 2.136015 3.487051 4.028211 5.108611 16 17 18 19 16 H 0.000000 17 C 2.707450 0.000000 18 H 2.091767 1.080382 0.000000 19 H 3.731825 1.080423 1.801659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473816 1.0001901 0.8721087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1961678335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517546201041E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363984 -0.000232073 0.000391919 2 6 -0.002055824 -0.000529426 0.001703391 3 6 -0.002810453 -0.000794685 0.002048068 4 6 -0.000752746 -0.000298623 0.000572540 5 1 0.000029714 -0.000007885 -0.000025536 6 1 -0.000020097 -0.000012366 0.000022359 7 1 -0.000390562 -0.000079462 0.000324639 8 1 -0.000254948 -0.000056756 0.000195212 9 8 0.004137875 0.000380632 -0.003066552 10 8 0.001222137 0.000785172 0.000444759 11 16 0.003356001 0.001490139 -0.003839595 12 6 -0.001557414 -0.000472730 0.001108371 13 6 -0.001355821 -0.000422419 0.001046405 14 6 0.000115679 -0.000021216 -0.000387688 15 1 0.000036632 0.000016094 -0.000066317 16 1 0.000099936 0.000007799 -0.000099501 17 6 0.000357135 0.000190891 -0.000228397 18 1 0.000172609 0.000022231 -0.000109416 19 1 0.000034132 0.000034683 -0.000034662 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137875 RMS 0.001231710 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617229 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27105 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167567 -1.282440 1.636350 2 6 0 0.026881 0.060444 1.661244 3 6 0 -1.242902 -1.484541 -0.337191 4 6 0 -0.484274 -2.079034 0.607293 5 1 0 0.795722 -1.808340 2.354594 6 1 0 -0.293226 -3.149998 0.601414 7 1 0 -1.665842 -2.051980 -1.167354 8 1 0 0.541104 0.674828 2.401654 9 8 0 1.010859 -0.773099 -1.370394 10 8 0 1.899048 1.554545 -0.594990 11 16 0 1.663093 0.163064 -0.533196 12 6 0 -1.558534 -0.043184 -0.301537 13 6 0 -0.900727 0.767524 0.758220 14 6 0 -1.152721 2.074582 0.940013 15 1 0 -0.682972 2.669525 1.709901 16 1 0 -1.837282 2.643642 0.327362 17 6 0 -2.428566 0.477666 -1.182317 18 1 0 -2.713058 1.519753 -1.200702 19 1 0 -2.912769 -0.105347 -1.952327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.434160 2.827202 0.000000 4 C 1.455478 2.439151 1.349440 0.000000 5 H 1.089506 2.136399 3.392129 2.182825 0.000000 6 H 2.184306 3.395975 2.134621 1.087886 2.461604 7 H 3.437199 3.915177 1.090887 2.132183 4.303809 8 H 2.134506 1.090917 3.917502 3.443092 2.496631 9 O 3.164029 3.294515 2.579360 2.802165 3.872149 10 O 4.003172 3.290583 4.378853 4.508725 4.607207 11 S 3.005497 2.739213 3.346316 3.307401 3.602512 12 C 2.875863 2.525230 1.475942 2.474811 3.964004 13 C 2.472796 1.475083 2.527609 2.880817 3.472956 14 C 3.673914 2.443028 3.782425 4.220195 4.568867 15 H 4.043124 2.704359 4.664801 4.878938 4.759562 16 H 4.598585 3.453585 4.223365 4.920636 5.555404 17 C 4.216962 3.780097 2.443419 3.676913 5.303922 18 H 4.919264 4.222273 3.454388 4.602999 6.002322 19 H 4.873666 4.661215 2.701721 4.042856 5.933183 6 7 8 9 10 6 H 0.000000 7 H 2.493643 0.000000 8 H 4.308858 5.004389 0.000000 9 O 3.352358 2.973464 4.067616 0.000000 10 O 5.326365 5.103240 3.405552 2.609225 0.000000 11 S 4.011347 4.048504 3.183411 1.415172 1.412696 12 C 3.473991 2.190072 3.497322 2.876979 3.820173 13 C 3.967445 3.498977 2.188228 3.249412 3.207696 14 C 5.305620 4.661845 2.639081 4.257739 3.455425 15 H 5.936959 5.615802 2.440430 4.920258 3.636279 16 H 6.002122 4.930763 3.719628 4.761134 3.999628 17 C 4.571796 2.642174 4.658611 3.664619 4.498095 18 H 5.559657 3.722238 4.927519 4.376474 4.651840 19 H 4.759569 2.441391 5.612046 4.022362 5.267940 11 12 13 14 15 11 S 0.000000 12 C 3.236524 0.000000 13 C 2.933650 1.487630 0.000000 14 C 3.708511 2.488185 1.343484 0.000000 15 H 4.100957 3.488736 2.137924 1.080439 0.000000 16 H 4.375665 2.773490 2.140698 1.080645 1.801253 17 C 4.154757 1.343136 2.486763 2.946558 4.026942 18 H 4.629997 2.141074 2.772683 2.706501 3.730259 19 H 4.798385 2.136100 3.486730 4.026846 5.107232 16 17 18 19 16 H 0.000000 17 C 2.705586 0.000000 18 H 2.089279 1.080379 0.000000 19 H 3.729691 1.080404 1.801604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444452 0.9921527 0.8666886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168060432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586138248980E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417091 -0.000215127 0.000387742 2 6 -0.001813045 -0.000472274 0.001480061 3 6 -0.002521444 -0.000698853 0.001848980 4 6 -0.000794925 -0.000276159 0.000587260 5 1 0.000016297 -0.000007310 -0.000017630 6 1 -0.000034472 -0.000013500 0.000030209 7 1 -0.000343370 -0.000067360 0.000292594 8 1 -0.000220832 -0.000051061 0.000167566 9 8 0.003855502 0.000385740 -0.002864157 10 8 0.001126070 0.000712335 0.000394986 11 16 0.003146535 0.001363602 -0.003519125 12 6 -0.001422331 -0.000418312 0.001001742 13 6 -0.001234481 -0.000369612 0.000943945 14 6 0.000072375 -0.000042480 -0.000297172 15 1 0.000032053 0.000010967 -0.000055839 16 1 0.000083764 0.000004251 -0.000081082 17 6 0.000289789 0.000118402 -0.000176866 18 1 0.000150008 0.000011920 -0.000094907 19 1 0.000029600 0.000024831 -0.000028308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855502 RMS 0.001131697 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005689266 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57615 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164751 -1.283811 1.638979 2 6 0 0.015642 0.057600 1.670287 3 6 0 -1.258620 -1.488699 -0.325639 4 6 0 -0.489535 -2.080895 0.611241 5 1 0 0.796887 -1.809365 2.353906 6 1 0 -0.296266 -3.151530 0.604178 7 1 0 -1.692369 -2.058538 -1.148566 8 1 0 0.525630 0.671548 2.413964 9 8 0 1.029163 -0.771219 -1.384032 10 8 0 1.904385 1.557986 -0.593165 11 16 0 1.670597 0.166234 -0.541478 12 6 0 -1.567072 -0.045942 -0.294979 13 6 0 -0.908325 0.764911 0.764017 14 6 0 -1.152429 2.074512 0.938411 15 1 0 -0.680590 2.670575 1.706152 16 1 0 -1.832031 2.644698 0.321276 17 6 0 -2.427142 0.478303 -1.183589 18 1 0 -2.703149 1.522542 -1.208007 19 1 0 -2.910843 -0.103844 -1.954547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.434684 2.828163 0.000000 4 C 1.455911 2.439250 1.349048 0.000000 5 H 1.089461 2.136174 3.392330 2.183001 0.000000 6 H 2.184427 3.395937 2.134406 1.087962 2.461288 7 H 3.437950 3.916794 1.090900 2.131719 4.304160 8 H 2.134072 1.090905 3.918627 3.443299 2.496421 9 O 3.185679 3.323105 2.620863 2.828923 3.886371 10 O 4.010561 3.307828 4.399825 4.519171 4.609863 11 S 3.020695 2.764522 3.371306 3.323330 3.612425 12 C 2.876061 2.525466 1.475680 2.474541 3.964160 13 C 2.472714 1.474900 2.527611 2.880510 3.473096 14 C 3.674791 2.442942 3.782271 4.220648 4.570335 15 H 4.044290 2.704379 4.664960 4.879733 4.761553 16 H 4.599637 3.453520 4.222828 4.921138 5.557110 17 C 4.217801 3.780052 2.443485 3.677666 5.304872 18 H 4.919938 4.221665 3.454390 4.603749 6.003256 19 H 4.874939 4.661523 2.702037 4.044098 5.934546 6 7 8 9 10 6 H 0.000000 7 H 2.493159 0.000000 8 H 4.308916 5.006446 0.000000 9 O 3.372776 3.019830 4.093885 0.000000 10 O 5.334420 5.130728 3.424845 2.610878 0.000000 11 S 4.023511 4.077709 3.209506 1.414268 1.412198 12 C 3.473918 2.189715 3.497508 2.907318 3.835690 13 C 3.967200 3.499224 2.187982 3.275312 3.222149 14 C 5.306245 4.661450 2.638455 4.272151 3.457837 15 H 5.937925 5.615837 2.439687 4.931373 3.634117 16 H 6.002904 4.929541 3.719036 4.771058 3.997243 17 C 4.573011 2.641341 4.658174 3.680696 4.502937 18 H 5.560939 3.721471 4.926243 4.384344 4.648511 19 H 4.761457 2.440310 5.611993 4.036647 5.272709 11 12 13 14 15 11 S 0.000000 12 C 3.253964 0.000000 13 C 2.951875 1.487584 0.000000 14 C 3.714980 2.487872 1.343523 0.000000 15 H 4.105076 3.488530 2.137998 1.080440 0.000000 16 H 4.376703 2.772998 2.140759 1.080660 1.801212 17 C 4.159466 1.343198 2.486387 2.945447 4.025805 18 H 4.627470 2.141128 2.772052 2.704905 3.728411 19 H 4.802010 2.136174 3.486461 4.025725 5.106090 16 17 18 19 16 H 0.000000 17 C 2.704079 0.000000 18 H 2.087292 1.080375 0.000000 19 H 3.727961 1.080388 1.801553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416556 0.9839844 0.8611691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2360185161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648736663089E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463907 -0.000202423 0.000388038 2 6 -0.001590689 -0.000417069 0.001278908 3 6 -0.002258125 -0.000612163 0.001661871 4 6 -0.000830063 -0.000258364 0.000601743 5 1 0.000004182 -0.000007343 -0.000009941 6 1 -0.000047037 -0.000014785 0.000037632 7 1 -0.000300869 -0.000056889 0.000261586 8 1 -0.000188916 -0.000044970 0.000142360 9 8 0.003594804 0.000392358 -0.002674277 10 8 0.001035048 0.000644586 0.000345684 11 16 0.002954588 0.001242506 -0.003221301 12 6 -0.001289486 -0.000369047 0.000898672 13 6 -0.001114740 -0.000322809 0.000843448 14 6 0.000026513 -0.000060086 -0.000213943 15 1 0.000026491 0.000006458 -0.000045538 16 1 0.000068113 0.000001388 -0.000064412 17 6 0.000221556 0.000058580 -0.000127444 18 1 0.000128726 0.000003647 -0.000081343 19 1 0.000023812 0.000016425 -0.000021742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594804 RMS 0.001039812 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668553 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88124 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161344 -1.285215 1.641861 2 6 0 0.004866 0.054841 1.678827 3 6 0 -1.274015 -1.492693 -0.314280 4 6 0 -0.495531 -2.082799 0.615653 5 1 0 0.797121 -1.810426 2.353742 6 1 0 -0.300643 -3.153205 0.607784 7 1 0 -1.717888 -2.064757 -1.130242 8 1 0 0.511186 0.668363 2.425335 9 8 0 1.047848 -0.769145 -1.397996 10 8 0 1.909759 1.561410 -0.591425 11 16 0 1.678328 0.169399 -0.549774 12 6 0 -1.575524 -0.048610 -0.288539 13 6 0 -0.915814 0.762401 0.769674 14 6 0 -1.152441 2.074296 0.937212 15 1 0 -0.678492 2.671344 1.702888 16 1 0 -1.827472 2.645522 0.316020 17 6 0 -2.426045 0.478613 -1.184619 18 1 0 -2.693955 1.524801 -1.214875 19 1 0 -2.909242 -0.102840 -1.956399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349668 0.000000 3 C 2.435116 2.828936 0.000000 4 C 1.456272 2.439312 1.348717 0.000000 5 H 1.089419 2.135977 3.392477 2.183138 0.000000 6 H 2.184521 3.395884 2.134233 1.088031 2.460999 7 H 3.438568 3.918093 1.090905 2.131345 4.304428 8 H 2.133703 1.090891 3.919515 3.443446 2.496252 9 O 3.208262 3.351657 2.662519 2.857006 3.901624 10 O 4.018432 3.324517 4.420495 4.530200 4.613160 11 S 3.036511 2.789312 3.396224 3.340101 3.623070 12 C 2.876168 2.525641 1.475448 2.474242 3.964226 13 C 2.472592 1.474738 2.527591 2.880195 3.473162 14 C 3.675442 2.442857 3.782119 4.220944 4.571478 15 H 4.045171 2.704375 4.665064 4.880310 4.763119 16 H 4.600428 3.453453 4.222372 4.921471 5.558442 17 C 4.218372 3.779979 2.443505 3.678138 5.305516 18 H 4.920352 4.221129 3.454356 4.604203 6.003864 19 H 4.875857 4.661733 2.702261 4.044958 5.935511 6 7 8 9 10 6 H 0.000000 7 H 2.492797 0.000000 8 H 4.308937 5.008078 0.000000 9 O 3.394896 3.065876 4.119745 0.000000 10 O 5.343367 5.157444 3.443019 2.612458 0.000000 11 S 4.036825 4.106419 3.234572 1.413454 1.411733 12 C 3.473790 2.189424 3.497645 2.938051 3.851117 13 C 3.966940 3.499404 2.187782 3.301575 3.236491 14 C 5.306679 4.661100 2.637956 4.287146 3.460759 15 H 5.938635 5.615836 2.439098 4.942944 3.632474 16 H 6.003463 4.928530 3.718561 4.781764 3.995704 17 C 4.573854 2.640677 4.657801 3.697345 4.508163 18 H 5.561813 3.720860 4.925196 4.392813 4.645881 19 H 4.762829 2.439462 5.611923 4.051460 5.277846 11 12 13 14 15 11 S 0.000000 12 C 3.271594 0.000000 13 C 2.970214 1.487539 0.000000 14 C 3.721964 2.487608 1.343551 0.000000 15 H 4.109600 3.488352 2.138053 1.080441 0.000000 16 H 4.378518 2.772602 2.140810 1.080670 1.801173 17 C 4.164676 1.343247 2.486080 2.944561 4.024886 18 H 4.625617 2.141171 2.771547 2.703644 3.726928 19 H 4.806091 2.136235 3.486240 4.024830 5.105166 16 17 18 19 16 H 0.000000 17 C 2.702906 0.000000 18 H 2.085773 1.080371 0.000000 19 H 3.726608 1.080375 1.801505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390078 0.9756864 0.8555465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7536663224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705870532357E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503323 -0.000193355 0.000391179 2 6 -0.001389350 -0.000365124 0.001099673 3 6 -0.002018161 -0.000534050 0.001487095 4 6 -0.000856004 -0.000244366 0.000614273 5 1 -0.000006528 -0.000007835 -0.000002601 6 1 -0.000057643 -0.000016053 0.000044337 7 1 -0.000262828 -0.000047938 0.000231925 8 1 -0.000159657 -0.000038810 0.000119738 9 8 0.003351186 0.000398455 -0.002493873 10 8 0.000950151 0.000581920 0.000298151 11 16 0.002778164 0.001128158 -0.002948059 12 6 -0.001161593 -0.000325026 0.000801344 13 6 -0.000999812 -0.000282081 0.000747784 14 6 -0.000019798 -0.000073746 -0.000139665 15 1 0.000020391 0.000002717 -0.000035830 16 1 0.000053303 -0.000000864 -0.000049681 17 6 0.000155138 0.000011126 -0.000081584 18 1 0.000108949 -0.000002681 -0.000068797 19 1 0.000017416 0.000009554 -0.000015405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351186 RMS 0.000955731 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551989 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18633 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157324 -1.286667 1.645037 2 6 0 -0.005415 0.052181 1.686853 3 6 0 -1.289049 -1.496521 -0.303160 4 6 0 -0.502275 -2.084762 0.620550 5 1 0 0.796371 -1.811551 2.354165 6 1 0 -0.306385 -3.155045 0.612281 7 1 0 -1.742318 -2.070621 -1.112498 8 1 0 0.497861 0.665315 2.435710 9 8 0 1.066897 -0.766865 -1.412263 10 8 0 1.915163 1.564807 -0.589791 11 16 0 1.686300 0.172546 -0.558079 12 6 0 -1.583839 -0.051183 -0.282257 13 6 0 -0.923151 0.759997 0.775155 14 6 0 -1.152809 2.073932 0.936433 15 1 0 -0.676787 2.671831 1.700159 16 1 0 -1.823696 2.646106 0.311624 17 6 0 -2.425325 0.478619 -1.185377 18 1 0 -2.685555 1.526561 -1.221242 19 1 0 -2.908072 -0.102304 -1.957821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435468 2.829549 0.000000 4 C 1.456571 2.439343 1.348437 0.000000 5 H 1.089379 2.135805 3.392579 2.183241 0.000000 6 H 2.184593 3.395819 2.134095 1.088093 2.460732 7 H 3.439073 3.919118 1.090904 2.131047 4.304626 8 H 2.133392 1.090874 3.920203 3.443544 2.496122 9 O 3.231811 3.380121 2.704255 2.886431 3.917976 10 O 4.026830 3.340624 4.440819 4.541838 4.617182 11 S 3.052996 2.813558 3.421033 3.357747 3.634526 12 C 2.876201 2.525767 1.475242 2.473921 3.964217 13 C 2.472439 1.474597 2.527552 2.879877 3.473167 14 C 3.675893 2.442769 3.781968 4.221103 4.572335 15 H 4.045798 2.704345 4.665116 4.880695 4.764308 16 H 4.600992 3.453382 4.221986 4.921656 5.559445 17 C 4.218715 3.779884 2.443483 3.678372 5.305899 18 H 4.920545 4.220659 3.454291 4.604407 6.004193 19 H 4.876469 4.661859 2.702403 4.045491 5.936131 6 7 8 9 10 6 H 0.000000 7 H 2.492537 0.000000 8 H 4.308927 5.009343 0.000000 9 O 3.418785 3.111483 4.145098 0.000000 10 O 5.353248 5.183313 3.459984 2.613946 0.000000 11 S 4.051345 4.134561 3.258524 1.412722 1.411303 12 C 3.473621 2.189188 3.497740 2.969094 3.866397 13 C 3.966671 3.499524 2.187620 3.328123 3.250666 14 C 5.306948 4.660789 2.637564 4.302744 3.464250 15 H 5.939121 5.615803 2.438635 4.955022 3.631471 16 H 6.003830 4.927703 3.718185 4.793297 3.995100 17 C 4.574385 2.640158 4.657482 3.714610 4.513797 18 H 5.562346 3.720382 4.924345 4.401953 4.644007 19 H 4.763762 2.438817 5.611838 4.066897 5.283404 11 12 13 14 15 11 S 0.000000 12 C 3.289368 0.000000 13 C 2.988619 1.487495 0.000000 14 C 3.729528 2.487389 1.343569 0.000000 15 H 4.114638 3.488198 2.138092 1.080444 0.000000 16 H 4.381205 2.772291 2.140852 1.080675 1.801136 17 C 4.170448 1.343285 2.485837 2.943874 4.024162 18 H 4.624527 2.141203 2.771153 2.702681 3.725772 19 H 4.810724 2.136287 3.486062 4.024134 5.104437 16 17 18 19 16 H 0.000000 17 C 2.702031 0.000000 18 H 2.084673 1.080365 0.000000 19 H 3.725588 1.080364 1.801462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364953 0.9672669 0.8498206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2698720636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 0.000021 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758046498692E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534568 -0.000186895 0.000395552 2 6 -0.001209404 -0.000317471 0.000942021 3 6 -0.001799781 -0.000464128 0.001325032 4 6 -0.000871289 -0.000233051 0.000623094 5 1 -0.000015764 -0.000008615 0.000004223 6 1 -0.000066148 -0.000017116 0.000050051 7 1 -0.000228979 -0.000040360 0.000203918 8 1 -0.000133410 -0.000032889 0.000099758 9 8 0.003120732 0.000402557 -0.002320633 10 8 0.000871986 0.000524191 0.000253238 11 16 0.002615341 0.001021408 -0.002699899 12 6 -0.001040673 -0.000286156 0.000711206 13 6 -0.000892055 -0.000247117 0.000658990 14 6 -0.000064435 -0.000083529 -0.000075219 15 1 0.000014152 -0.000000231 -0.000026996 16 1 0.000039665 -0.000002580 -0.000036951 17 6 0.000092833 -0.000024935 -0.000040434 18 1 0.000090829 -0.000007248 -0.000057341 19 1 0.000010968 0.000004163 -0.000009610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120732 RMS 0.000878950 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005349398 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49141 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152682 -1.288179 1.648539 2 6 0 -0.015190 0.049627 1.694368 3 6 0 -1.303683 -1.500179 -0.292324 4 6 0 -0.509757 -2.086793 0.625940 5 1 0 0.794605 -1.812771 2.355225 6 1 0 -0.313478 -3.157062 0.617692 7 1 0 -1.765591 -2.076123 -1.095436 8 1 0 0.485697 0.662435 2.445064 9 8 0 1.086272 -0.764376 -1.426792 10 8 0 1.920594 1.568171 -0.588282 11 16 0 1.694520 0.175666 -0.566395 12 6 0 -1.591978 -0.053657 -0.276166 13 6 0 -0.930301 0.757700 0.780433 14 6 0 -1.153578 2.073423 0.936080 15 1 0 -0.675567 2.672047 1.697997 16 1 0 -1.820768 2.646446 0.308096 17 6 0 -2.425015 0.478351 -1.185842 18 1 0 -2.678010 1.527861 -1.227050 19 1 0 -2.907409 -0.102189 -1.958781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435754 2.830029 0.000000 4 C 1.456819 2.439350 1.348200 0.000000 5 H 1.089342 2.135655 3.392646 2.183318 0.000000 6 H 2.184645 3.395742 2.133986 1.088150 2.460486 7 H 3.439480 3.919913 1.090897 2.130813 4.304767 8 H 2.133130 1.090855 3.920724 3.443602 2.496024 9 O 3.256321 3.408440 2.745963 2.917157 3.935461 10 O 4.035792 3.356148 4.460754 4.554086 4.621997 11 S 3.070186 2.837260 3.445692 3.376273 3.646860 12 C 2.876174 2.525853 1.475060 2.473588 3.964149 13 C 2.472263 1.474474 2.527497 2.879560 3.473124 14 C 3.676178 2.442679 3.781817 4.221148 4.572952 15 H 4.046213 2.704293 4.665125 4.880918 4.765180 16 H 4.601367 3.453308 4.221657 4.921720 5.560173 17 C 4.218871 3.779771 2.443428 3.678414 5.306067 18 H 4.920561 4.220246 3.454202 4.604413 6.004296 19 H 4.876832 4.661918 2.702479 4.045759 5.936467 6 7 8 9 10 6 H 0.000000 7 H 2.492362 0.000000 8 H 4.308889 5.010303 0.000000 9 O 3.444440 3.156517 4.169862 0.000000 10 O 5.364073 5.208266 3.475698 2.615333 0.000000 11 S 4.067087 4.162067 3.281323 1.412065 1.410907 12 C 3.473423 2.188998 3.497801 3.000348 3.881482 13 C 3.966399 3.499592 2.187492 3.354867 3.264636 14 C 5.307081 4.660509 2.637261 4.318935 3.468356 15 H 5.939418 5.615740 2.438275 4.967635 3.631208 16 H 6.004039 4.927028 3.717892 4.805666 3.995493 17 C 4.574664 2.639763 4.657210 3.732501 4.519856 18 H 5.562606 3.720017 4.923660 4.411810 4.642931 19 H 4.764341 2.438345 5.611744 4.083013 5.289422 11 12 13 14 15 11 S 0.000000 12 C 3.307248 0.000000 13 C 3.007058 1.487453 0.000000 14 C 3.737723 2.487208 1.343579 0.000000 15 H 4.120279 3.488064 2.138116 1.080446 0.000000 16 H 4.384831 2.772050 2.140887 1.080677 1.801102 17 C 4.176829 1.343314 2.485647 2.943358 4.023605 18 H 4.624274 2.141225 2.770853 2.701974 3.724895 19 H 4.815983 2.136330 3.485923 4.023609 5.103874 16 17 18 19 16 H 0.000000 17 C 2.701407 0.000000 18 H 2.083931 1.080359 0.000000 19 H 3.724851 1.080354 1.801420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341098 0.9587395 0.8439948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7849980784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 0.000019 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805737174522E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557221 -0.000181835 0.000399687 2 6 -0.001050890 -0.000274856 0.000805400 3 6 -0.001601578 -0.000402081 0.001176068 4 6 -0.000875159 -0.000223265 0.000626622 5 1 -0.000023504 -0.000009503 0.000010384 6 1 -0.000072494 -0.000017808 0.000054544 7 1 -0.000199031 -0.000034021 0.000177851 8 1 -0.000110444 -0.000027473 0.000082428 9 8 0.002900449 0.000403691 -0.002153147 10 8 0.000800727 0.000471093 0.000211386 11 16 0.002464474 0.000922815 -0.002476119 12 6 -0.000928225 -0.000252122 0.000629063 13 6 -0.000793100 -0.000217349 0.000578373 14 6 -0.000105479 -0.000089790 -0.000020843 15 1 0.000008114 -0.000002429 -0.000019186 16 1 0.000027477 -0.000003848 -0.000026200 17 6 0.000036499 -0.000051044 -0.000004712 18 1 0.000074496 -0.000010289 -0.000047055 19 1 0.000004890 0.000000114 -0.000004545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900449 RMS 0.000808859 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082712 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79649 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147424 -1.289764 1.652391 2 6 0 -0.024466 0.047182 1.701393 3 6 0 -1.317881 -1.503668 -0.281813 4 6 0 -0.517941 -2.088898 0.631808 5 1 0 0.791814 -1.814104 2.356960 6 1 0 -0.321862 -3.159259 0.624000 7 1 0 -1.787659 -2.081259 -1.079141 8 1 0 0.474686 0.659741 2.453418 9 8 0 1.105911 -0.761681 -1.441525 10 8 0 1.926051 1.571492 -0.586915 11 16 0 1.702995 0.178751 -0.574726 12 6 0 -1.599910 -0.056031 -0.270288 13 6 0 -0.937246 0.755507 0.785497 14 6 0 -1.154777 2.072777 0.936147 15 1 0 -0.674902 2.672013 1.696414 16 1 0 -1.818722 2.646548 0.305414 17 6 0 -2.425137 0.477843 -1.186002 18 1 0 -2.671358 1.528746 -1.232261 19 1 0 -2.907301 -0.102442 -1.959264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435985 2.830400 0.000000 4 C 1.457023 2.439337 1.348000 0.000000 5 H 1.089306 2.135524 3.392684 2.183373 0.000000 6 H 2.184681 3.395657 2.133901 1.088201 2.460258 7 H 3.439809 3.920520 1.090888 2.130632 4.304863 8 H 2.132912 1.090836 3.921112 3.443629 2.495953 9 O 3.281751 3.436560 2.787516 2.949086 3.954079 10 O 4.045342 3.371111 4.480266 4.566928 4.627651 11 S 3.088104 2.860445 3.470162 3.395661 3.660123 12 C 2.876103 2.525906 1.474899 2.473254 3.964038 13 C 2.472073 1.474366 2.527430 2.879249 3.473045 14 C 3.676331 2.442588 3.781664 4.221103 4.573375 15 H 4.046459 2.704225 4.665095 4.881014 4.765797 16 H 4.601590 3.453233 4.221370 4.921688 5.560679 17 C 4.218884 3.779648 2.443350 3.678313 5.306069 18 H 4.920442 4.219881 3.454096 4.604270 6.004224 19 H 4.877001 4.661924 2.702505 4.045826 5.936584 6 7 8 9 10 6 H 0.000000 7 H 2.492256 0.000000 8 H 4.308831 5.011014 0.000000 9 O 3.471788 3.200836 4.193980 0.000000 10 O 5.375819 5.232257 3.490182 2.616617 0.000000 11 S 4.084031 4.188884 3.302991 1.411476 1.410542 12 C 3.473210 2.188845 3.497835 3.031700 3.896342 13 C 3.966128 3.499617 2.187391 3.381712 3.278386 14 C 5.307107 4.660250 2.637030 4.335687 3.473111 15 H 5.939566 5.615650 2.438000 4.980784 3.631762 16 H 6.004122 4.926471 3.717666 4.818848 3.996914 17 C 4.574755 2.639469 4.656976 3.751001 4.526346 18 H 5.562664 3.719745 4.923107 4.422398 4.642679 19 H 4.764650 2.438018 5.611642 4.099820 5.295912 11 12 13 14 15 11 S 0.000000 12 C 3.325205 0.000000 13 C 3.025513 1.487414 0.000000 14 C 3.746589 2.487056 1.343583 0.000000 15 H 4.126600 3.487948 2.138128 1.080449 0.000000 16 H 4.389438 2.771867 2.140915 1.080676 1.801070 17 C 4.183849 1.343336 2.485503 2.942982 4.023186 18 H 4.624912 2.141240 2.770630 2.701477 3.724249 19 H 4.821914 2.136368 3.485816 4.023223 5.103449 16 17 18 19 16 H 0.000000 17 C 2.700989 0.000000 18 H 2.083486 1.080352 0.000000 19 H 3.724342 1.080346 1.801382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318423 0.9501219 0.8380759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2995819822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849373190613E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571261 -0.000177070 0.000402380 2 6 -0.000913468 -0.000237689 0.000688960 3 6 -0.001422318 -0.000347588 0.001040429 4 6 -0.000867597 -0.000213958 0.000623743 5 1 -0.000029761 -0.000010346 0.000015742 6 1 -0.000076699 -0.000018020 0.000057669 7 1 -0.000172673 -0.000028755 0.000153970 8 1 -0.000090875 -0.000022747 0.000067677 9 8 0.002688353 0.000401320 -0.001990899 10 8 0.000736232 0.000422314 0.000172739 11 16 0.002324214 0.000832588 -0.002275170 12 6 -0.000825261 -0.000222509 0.000555266 13 6 -0.000703961 -0.000192090 0.000506683 14 6 -0.000141385 -0.000093030 0.000023684 15 1 0.000002545 -0.000003985 -0.000012462 16 1 0.000016954 -0.000004745 -0.000017330 17 6 -0.000012548 -0.000068810 0.000025195 18 1 0.000060020 -0.000012091 -0.000037974 19 1 -0.000000512 -0.000002789 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688353 RMS 0.000744808 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781964 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10157 # 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 0.141571 -1.291425 1.656604 2 6 0 -0.033272 0.044843 1.707965 3 6 0 -1.331615 -1.506988 -0.271655 4 6 0 -0.526765 -2.091074 0.638127 5 1 0 0.788016 -1.815564 2.359385 6 1 0 -0.331433 -3.161625 0.631155 7 1 0 -1.808498 -2.086034 -1.063677 8 1 0 0.464767 0.657240 2.460830 9 8 0 1.125737 -0.758789 -1.456398 10 8 0 1.931537 1.574762 -0.585706 11 16 0 1.711731 0.181794 -0.583081 12 6 0 -1.607617 -0.058307 -0.264635 13 6 0 -0.943980 0.753410 0.790347 14 6 0 -1.156417 2.072004 0.936617 15 1 0 -0.674835 2.671752 1.695404 16 1 0 -1.817555 2.646423 0.303536 17 6 0 -2.425694 0.477131 -1.185858 18 1 0 -2.665614 1.529265 -1.236852 19 1 0 -2.907763 -0.103005 -1.959283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436171 2.830683 0.000000 4 C 1.457191 2.439309 1.347830 0.000000 5 H 1.089272 2.135410 3.392702 2.183411 0.000000 6 H 2.184704 3.395565 2.133836 1.088248 2.460047 7 H 3.440073 3.920977 1.090876 2.130493 4.304926 8 H 2.132728 1.090816 3.921396 3.443633 2.495904 9 O 3.308030 3.464436 2.828780 2.982077 3.973793 10 O 4.055486 3.385566 4.499331 4.580325 4.634168 11 S 3.106762 2.883173 3.494414 3.415867 3.674343 12 C 2.876004 2.525935 1.474755 2.472926 3.963898 13 C 2.471876 1.474272 2.527352 2.878946 3.472941 14 C 3.676385 2.442501 3.781507 4.220992 4.573649 15 H 4.046578 2.704147 4.665035 4.881011 4.766215 16 H 4.601697 3.453159 4.221114 4.921582 5.561011 17 C 4.218795 3.779519 2.443256 3.678115 5.305952 18 H 4.920230 4.219558 3.453981 4.604028 6.004028 19 H 4.877029 4.661894 2.702498 4.045752 5.936542 6 7 8 9 10 6 H 0.000000 7 H 2.492202 0.000000 8 H 4.308756 5.011530 0.000000 9 O 3.500692 3.244310 4.217427 0.000000 10 O 5.388428 5.255260 3.503519 2.617801 0.000000 11 S 4.102115 4.214977 3.323607 1.410946 1.410207 12 C 3.472991 2.188721 3.497848 3.063037 3.910961 13 C 3.965862 3.499606 2.187311 3.408569 3.291921 14 C 5.307050 4.660007 2.636857 4.352945 3.478531 15 H 5.939600 5.615537 2.437792 4.994450 3.633185 16 H 6.004109 4.926003 3.717494 4.832784 3.999363 17 C 4.574714 2.639257 4.656773 3.770060 4.533260 18 H 5.562580 3.719546 4.922658 4.433703 4.643259 19 H 4.764766 2.437806 5.611535 4.117288 5.302871 11 12 13 14 15 11 S 0.000000 12 C 3.343221 0.000000 13 C 3.043987 1.487376 0.000000 14 C 3.756148 2.486928 1.343582 0.000000 15 H 4.133653 3.487844 2.138130 1.080452 0.000000 16 H 4.395037 2.771725 2.140938 1.080673 1.801041 17 C 4.191521 1.343352 2.485396 2.942717 4.022877 18 H 4.626472 2.141249 2.770471 2.701149 3.723788 19 H 4.828536 2.136400 3.485735 4.022948 5.103134 16 17 18 19 16 H 0.000000 17 C 2.700733 0.000000 18 H 2.083276 1.080346 0.000000 19 H 3.724010 1.080339 1.801345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296832 0.9414334 0.8320732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8142466914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889339447207E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577037 -0.000171733 0.000402763 2 6 -0.000796325 -0.000206034 0.000591487 3 6 -0.001260847 -0.000300210 0.000918108 4 6 -0.000849254 -0.000204353 0.000613910 5 1 -0.000034610 -0.000011019 0.000020218 6 1 -0.000078854 -0.000017718 0.000059369 7 1 -0.000149577 -0.000024405 0.000132438 8 1 -0.000074678 -0.000018814 0.000055400 9 8 0.002483453 0.000395305 -0.001834163 10 8 0.000678135 0.000377572 0.000137225 11 16 0.002193466 0.000750616 -0.002094929 12 6 -0.000732329 -0.000196830 0.000489792 13 6 -0.000625107 -0.000170634 0.000444159 14 6 -0.000171089 -0.000093820 0.000058951 15 1 -0.000002377 -0.000005011 -0.000006819 16 1 0.000008209 -0.000005345 -0.000010204 17 6 -0.000053570 -0.000079884 0.000049302 18 1 0.000047433 -0.000012931 -0.000030104 19 1 -0.000005042 -0.000004752 0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483453 RMS 0.000686163 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475617 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40665 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135154 -1.293164 1.661179 2 6 0 -0.041664 0.042603 1.714141 3 6 0 -1.344869 -1.510144 -0.261871 4 6 0 -0.536151 -2.093314 0.644852 5 1 0 0.783248 -1.817155 2.362500 6 1 0 -0.342052 -3.164140 0.639072 7 1 0 -1.828109 -2.090463 -1.049075 8 1 0 0.455828 0.654922 2.467402 9 8 0 1.145666 -0.755712 -1.471344 10 8 0 1.937060 1.577976 -0.584671 11 16 0 1.720733 0.184790 -0.591473 12 6 0 -1.615092 -0.060491 -0.259208 13 6 0 -0.950516 0.751403 0.794997 14 6 0 -1.158496 2.071117 0.937468 15 1 0 -0.675386 2.671292 1.694948 16 1 0 -1.817230 2.646091 0.302394 17 6 0 -2.426677 0.476249 -1.185419 18 1 0 -2.660765 1.529466 -1.240822 19 1 0 -2.908779 -0.103821 -1.958863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436323 2.830899 0.000000 4 C 1.457330 2.439269 1.347686 0.000000 5 H 1.089240 2.135310 3.392707 2.183436 0.000000 6 H 2.184715 3.395468 2.133786 1.088291 2.459853 7 H 3.440286 3.921316 1.090863 2.130388 4.304966 8 H 2.132573 1.090796 3.921601 3.443619 2.495871 9 O 3.335069 3.492044 2.869626 3.015953 3.994541 10 O 4.066221 3.399597 4.517935 4.594221 4.641552 11 S 3.126156 2.905532 3.518430 3.436827 3.689528 12 C 2.875888 2.525947 1.474626 2.472611 3.963742 13 C 2.471680 1.474189 2.527267 2.878655 3.472821 14 C 3.676367 2.442418 3.781347 4.220832 4.573811 15 H 4.046606 2.704067 4.664950 4.880938 4.766486 16 H 4.601720 3.453088 4.220878 4.921422 5.561213 17 C 4.218639 3.779389 2.443155 3.677857 5.305756 18 H 4.919961 4.219272 3.453861 4.603725 6.003751 19 H 4.876963 4.661839 2.702470 4.045587 5.936392 6 7 8 9 10 6 H 0.000000 7 H 2.492186 0.000000 8 H 4.308670 5.011898 0.000000 9 O 3.530960 3.286823 4.240222 0.000000 10 O 5.401811 5.277273 3.515854 2.618891 0.000000 11 S 4.121244 4.240337 3.343311 1.410468 1.409897 12 C 3.472777 2.188620 3.497846 3.094251 3.925338 13 C 3.965604 3.499568 2.187247 3.435357 3.305269 14 C 5.306933 4.659773 2.636731 4.370640 3.484618 15 H 5.939550 5.615402 2.437637 5.008591 3.635502 16 H 6.004023 4.925600 3.717365 4.847387 4.002805 17 C 4.574588 2.639106 4.656593 3.789606 4.540584 18 H 5.562407 3.719404 4.922286 4.445683 4.644661 19 H 4.764757 2.437685 5.611425 4.135355 5.310273 11 12 13 14 15 11 S 0.000000 12 C 3.361293 0.000000 13 C 3.062502 1.487340 0.000000 14 C 3.766410 2.486818 1.343577 0.000000 15 H 4.141473 3.487751 2.138126 1.080454 0.000000 16 H 4.401611 2.771613 2.140957 1.080668 1.801013 17 C 4.199848 1.343364 2.485319 2.942539 4.022654 18 H 4.628966 2.141252 2.770360 2.700952 3.723472 19 H 4.835849 2.136430 3.485678 4.022758 5.102904 16 17 18 19 16 H 0.000000 17 C 2.700598 0.000000 18 H 2.083247 1.080340 0.000000 19 H 3.723812 1.080333 1.801311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276225 0.9326932 0.8259972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3296065386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925975629571E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575239 -0.000165327 0.000400358 2 6 -0.000698232 -0.000179621 0.000511471 3 6 -0.001115989 -0.000259397 0.000808782 4 6 -0.000821323 -0.000193976 0.000597201 5 1 -0.000038150 -0.000011448 0.000023776 6 1 -0.000079133 -0.000016944 0.000059686 7 1 -0.000129412 -0.000020823 0.000113314 8 1 -0.000061681 -0.000015679 0.000045443 9 8 0.002285623 0.000385844 -0.001683722 10 8 0.000625910 0.000336582 0.000104675 11 16 0.002071312 0.000676550 -0.001933083 12 6 -0.000649537 -0.000174579 0.000432331 13 6 -0.000556491 -0.000152313 0.000390628 14 6 -0.000194101 -0.000092698 0.000085791 15 1 -0.000006538 -0.000005625 -0.000002205 16 1 0.000001256 -0.000005708 -0.000004656 17 6 -0.000086352 -0.000085788 0.000067921 18 1 0.000036686 -0.000013075 -0.000023394 19 1 -0.000008609 -0.000005976 0.000005682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285623 RMS 0.000632357 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186787 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71174 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128212 -1.294977 1.666110 2 6 0 -0.049715 0.040449 1.719994 3 6 0 -1.357634 -1.513144 -0.252468 4 6 0 -0.546008 -2.095605 0.651927 5 1 0 0.777567 -1.818873 2.366287 6 1 0 -0.353550 -3.166774 0.647644 7 1 0 -1.846518 -2.094564 -1.035347 8 1 0 0.447713 0.652769 2.473269 9 8 0 1.165611 -0.752467 -1.486299 10 8 0 1.942628 1.581125 -0.583826 11 16 0 1.730006 0.187735 -0.599916 12 6 0 -1.622340 -0.062588 -0.253996 13 6 0 -0.956878 0.749472 0.799473 14 6 0 -1.160996 2.070132 0.938667 15 1 0 -0.676549 2.670659 1.695016 16 1 0 -1.817678 2.645576 0.301906 17 6 0 -2.428062 0.475229 -1.184702 18 1 0 -2.656779 1.529397 -1.244186 19 1 0 -2.910312 -0.104838 -1.958047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436448 2.831063 0.000000 4 C 1.457444 2.439222 1.347564 0.000000 5 H 1.089209 2.135221 3.392703 2.183451 0.000000 6 H 2.184718 3.395370 2.133748 1.088330 2.459674 7 H 3.440460 3.921567 1.090850 2.130310 4.304990 8 H 2.132441 1.090776 3.921748 3.443592 2.495849 9 O 3.362766 3.519382 2.909938 3.050520 4.016244 10 O 4.077534 3.413312 4.536081 4.608551 4.649787 11 S 3.146276 2.927641 3.542207 3.458467 3.705668 12 C 2.875765 2.525946 1.474512 2.472316 3.963580 13 C 2.471488 1.474116 2.527176 2.878376 3.472694 14 C 3.676302 2.442341 3.781183 4.220640 4.573892 15 H 4.046572 2.703987 4.664845 4.880814 4.766650 16 H 4.601684 3.453021 4.220655 4.921225 5.561319 17 C 4.218448 3.779264 2.443052 3.677570 5.305515 18 H 4.919664 4.219018 3.453743 4.603395 6.003429 19 H 4.876841 4.661772 2.702431 4.045375 5.936180 6 7 8 9 10 6 H 0.000000 7 H 2.492197 0.000000 8 H 4.308578 5.012157 0.000000 9 O 3.562365 3.328288 4.262423 0.000000 10 O 5.415856 5.298318 3.527386 2.619897 0.000000 11 S 4.141297 4.264974 3.362290 1.410034 1.409611 12 C 3.472572 2.188536 3.497832 3.125249 3.939490 13 C 3.965356 3.499509 2.187195 3.462013 3.318478 14 C 5.306775 4.659545 2.636639 4.388694 3.491360 15 H 5.939440 5.615252 2.437524 5.023158 3.638722 16 H 6.003884 4.925241 3.717270 4.862550 4.007178 17 C 4.574416 2.639003 4.656432 3.809552 4.548295 18 H 5.562186 3.719305 4.921974 4.458272 4.646859 19 H 4.764673 2.437631 5.611316 4.153928 5.318081 11 12 13 14 15 11 S 0.000000 12 C 3.379430 0.000000 13 C 3.081101 1.487306 0.000000 14 C 3.777373 2.486721 1.343571 0.000000 15 H 4.150076 3.487665 2.138116 1.080456 0.000000 16 H 4.409118 2.771523 2.140971 1.080662 1.800988 17 C 4.208819 1.343373 2.485266 2.942426 4.022498 18 H 4.632388 2.141252 2.770287 2.700854 3.723264 19 H 4.843828 2.136457 3.485638 4.022631 5.102740 16 17 18 19 16 H 0.000000 17 C 2.700552 0.000000 18 H 2.083350 1.080334 0.000000 19 H 3.723710 1.080326 1.801278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256501 0.9239188 0.8198589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8461926539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959580318192E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566865 -0.000157712 0.000395072 2 6 -0.000617534 -0.000157919 0.000447098 3 6 -0.000986529 -0.000224469 0.000711808 4 6 -0.000785331 -0.000182659 0.000574253 5 1 -0.000040522 -0.000011603 0.000026442 6 1 -0.000077773 -0.000015799 0.000058741 7 1 -0.000111848 -0.000017876 0.000096558 8 1 -0.000051593 -0.000013271 0.000037625 9 8 0.002095361 0.000373353 -0.001540633 10 8 0.000578963 0.000299083 0.000074894 11 16 0.001956956 0.000609880 -0.001787354 12 6 -0.000576595 -0.000155279 0.000382402 13 6 -0.000497676 -0.000136557 0.000345590 14 6 -0.000210422 -0.000090128 0.000105199 15 1 -0.000009906 -0.000005927 0.000001464 16 1 -0.000003990 -0.000005879 -0.000000502 17 6 -0.000111161 -0.000087856 0.000081584 18 1 0.000027679 -0.000012739 -0.000017764 19 1 -0.000011212 -0.000006645 0.000007523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095361 RMS 0.000582910 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928872 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01684 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120788 -1.296857 1.671385 2 6 0 -0.057514 0.038369 1.725609 3 6 0 -1.369915 -1.515997 -0.243444 4 6 0 -0.556237 -2.097932 0.659290 5 1 0 0.771037 -1.820709 2.370718 6 1 0 -0.365745 -3.169494 0.656747 7 1 0 -1.863763 -2.098359 -1.022479 8 1 0 0.440235 0.650753 2.478591 9 8 0 1.185490 -0.749069 -1.501211 10 8 0 1.948250 1.584204 -0.583188 11 16 0 1.739556 0.190626 -0.608424 12 6 0 -1.629377 -0.064608 -0.248981 13 6 0 -0.963102 0.747609 0.803809 14 6 0 -1.163891 2.069064 0.940183 15 1 0 -0.678305 2.669881 1.695571 16 1 0 -1.818807 2.644907 0.301977 17 6 0 -2.429819 0.474099 -1.183729 18 1 0 -2.653608 1.529100 -1.246972 19 1 0 -2.912303 -0.106009 -1.956887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436552 2.831187 0.000000 4 C 1.457539 2.439169 1.347460 0.000000 5 H 1.089179 2.135142 3.392693 2.183460 0.000000 6 H 2.184714 3.395270 2.133718 1.088365 2.459511 7 H 3.440603 3.921751 1.090838 2.130251 4.305003 8 H 2.132326 1.090756 3.921852 3.443557 2.495835 9 O 3.391022 3.546475 2.949618 3.085580 4.038814 10 O 4.089405 3.426841 4.553778 4.623238 4.658844 11 S 3.167104 2.949636 3.565751 3.480698 3.722739 12 C 2.875642 2.525938 1.474409 2.472042 3.963420 13 C 2.471305 1.474051 2.527083 2.878112 3.472564 14 C 3.676205 2.442271 3.781016 4.220427 4.573916 15 H 4.046498 2.703912 4.664727 4.880658 4.766740 16 H 4.601609 3.452958 4.220439 4.921003 5.561358 17 C 4.218241 3.779146 2.442953 3.677278 5.305254 18 H 4.919361 4.218794 3.453630 4.603060 6.003091 19 H 4.876691 4.661700 2.702391 4.045143 5.935938 6 7 8 9 10 6 H 0.000000 7 H 2.492225 0.000000 8 H 4.308481 5.012336 0.000000 9 O 3.594658 3.368636 4.284125 0.000000 10 O 5.430438 5.318430 3.538351 2.620827 0.000000 11 S 4.162134 4.288916 3.380771 1.409640 1.409344 12 C 3.472380 2.188465 3.497811 3.155954 3.953441 13 C 3.965117 3.499436 2.187152 3.488496 3.331610 14 C 5.306587 4.659322 2.636575 4.407025 3.498738 15 H 5.939289 5.615089 2.437443 5.038091 3.642832 16 H 6.003708 4.924914 3.717199 4.878151 4.012397 17 C 4.574224 2.638932 4.656287 3.829803 4.556367 18 H 5.561947 3.719236 4.921705 4.471394 4.649812 19 H 4.764554 2.437624 5.611209 4.172897 5.326242 11 12 13 14 15 11 S 0.000000 12 C 3.397655 0.000000 13 C 3.099838 1.487274 0.000000 14 C 3.789026 2.486634 1.343562 0.000000 15 H 4.159465 3.487585 2.138102 1.080456 0.000000 16 H 4.417497 2.771445 2.140982 1.080656 1.800965 17 C 4.218415 1.343379 2.485231 2.942361 4.022391 18 H 4.636718 2.141248 2.770242 2.700827 3.723139 19 H 4.852436 2.136483 3.485612 4.022550 5.102624 16 17 18 19 16 H 0.000000 17 C 2.700567 0.000000 18 H 2.083545 1.080328 0.000000 19 H 3.723673 1.080320 1.801246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237557 0.9151251 0.8136686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3644131837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990417402818E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553077 -0.000149019 0.000387139 2 6 -0.000552307 -0.000140222 0.000396409 3 6 -0.000871138 -0.000194692 0.000626279 4 6 -0.000743072 -0.000170489 0.000546101 5 1 -0.000041890 -0.000011497 0.000028296 6 1 -0.000075039 -0.000014415 0.000056721 7 1 -0.000096578 -0.000015442 0.000082037 8 1 -0.000044046 -0.000011468 0.000031731 9 8 0.001913545 0.000358386 -0.001406009 10 8 0.000536694 0.000264861 0.000047720 11 16 0.001849655 0.000549962 -0.001655665 12 6 -0.000512871 -0.000138488 0.000339358 13 6 -0.000447877 -0.000122899 0.000308284 14 6 -0.000220477 -0.000086482 0.000118254 15 1 -0.000012503 -0.000005998 0.000004297 16 1 -0.000007695 -0.000005893 0.000002451 17 6 -0.000128671 -0.000087191 0.000090986 18 1 0.000020256 -0.000012105 -0.000013101 19 1 -0.000012910 -0.000006909 0.000008710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913545 RMS 0.000537435 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706607 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32194 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112923 -1.298793 1.676990 2 6 0 -0.065160 0.036346 1.731077 3 6 0 -1.381716 -1.518711 -0.234792 4 6 0 -0.566736 -2.100276 0.666872 5 1 0 0.763728 -1.822647 2.375760 6 1 0 -0.378445 -3.172262 0.666246 7 1 0 -1.879893 -2.101874 -1.010448 8 1 0 0.433188 0.648843 2.483542 9 8 0 1.205224 -0.745533 -1.516037 10 8 0 1.953939 1.587209 -0.582772 11 16 0 1.749392 0.193460 -0.617016 12 6 0 -1.636223 -0.066559 -0.244139 13 6 0 -0.969232 0.745800 0.808046 14 6 0 -1.167144 2.067930 0.941978 15 1 0 -0.680618 2.668983 1.696572 16 1 0 -1.820510 2.644114 0.302506 17 6 0 -2.431909 0.472885 -1.182524 18 1 0 -2.651195 1.528614 -1.249213 19 1 0 -2.914679 -0.107295 -1.955440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436641 2.831283 0.000000 4 C 1.457618 2.439112 1.347371 0.000000 5 H 1.089151 2.135071 3.392681 2.183463 0.000000 6 H 2.184704 3.395170 2.133694 1.088397 2.459362 7 H 3.440723 3.921887 1.090826 2.130208 4.305009 8 H 2.132224 1.090736 3.921926 3.443514 2.495823 9 O 3.419742 3.573368 2.988587 3.120939 4.062164 10 O 4.101813 3.440325 4.571042 4.638206 4.668686 11 S 3.188622 2.971670 3.589075 3.503433 3.740712 12 C 2.875526 2.525927 1.474316 2.471791 3.963266 13 C 2.471130 1.473994 2.526987 2.877861 3.472434 14 C 3.676090 2.442207 3.780849 4.220203 4.573902 15 H 4.046398 2.703841 4.664600 4.880480 4.766778 16 H 4.601509 3.452900 4.220230 4.920767 5.561351 17 C 4.218036 3.779039 2.442858 3.676995 5.304992 18 H 4.919069 4.218598 3.453523 4.602738 6.002756 19 H 4.876535 4.661631 2.702351 4.044914 5.935689 6 7 8 9 10 6 H 0.000000 7 H 2.492263 0.000000 8 H 4.308382 5.012459 0.000000 9 O 3.627586 3.407818 4.305456 0.000000 10 O 5.445422 5.337649 3.549014 2.621687 0.000000 11 S 4.183603 4.312198 3.399003 1.409279 1.409095 12 C 3.472204 2.188404 3.497785 3.186307 3.967226 13 C 3.964890 3.499353 2.187114 3.514783 3.344738 14 C 5.306382 4.659103 2.636529 4.425555 3.506724 15 H 5.939110 5.614917 2.437386 5.053333 3.647812 16 H 6.003507 4.924609 3.717146 4.894065 4.018361 17 C 4.574031 2.638885 4.656155 3.850261 4.564765 18 H 5.561709 3.719188 4.921471 4.484965 4.653476 19 H 4.764425 2.437650 5.611107 4.192139 5.334698 11 12 13 14 15 11 S 0.000000 12 C 3.415997 0.000000 13 C 3.118782 1.487245 0.000000 14 C 3.801352 2.486554 1.343553 0.000000 15 H 4.169634 3.487510 2.138086 1.080456 0.000000 16 H 4.426672 2.771377 2.140991 1.080648 1.800942 17 C 4.228611 1.343385 2.485211 2.942330 4.022320 18 H 4.641926 2.141242 2.770219 2.700850 3.723072 19 H 4.861625 2.136507 3.485598 4.022501 5.102543 16 17 18 19 16 H 0.000000 17 C 2.700622 0.000000 18 H 2.083797 1.080323 0.000000 19 H 3.723678 1.080313 1.801215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219288 0.9063246 0.8074364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8845442673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000009 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101872329329E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535155 -0.000139571 0.000377026 2 6 -0.000500447 -0.000125769 0.000357348 3 6 -0.000768467 -0.000169349 0.000551122 4 6 -0.000696345 -0.000157702 0.000514056 5 1 -0.000042437 -0.000011169 0.000029449 6 1 -0.000071232 -0.000012926 0.000053856 7 1 -0.000083291 -0.000013427 0.000069539 8 1 -0.000038633 -0.000010129 0.000027522 9 8 0.001741225 0.000341570 -0.001280766 10 8 0.000498540 0.000233628 0.000023049 11 16 0.001748681 0.000496184 -0.001536292 12 6 -0.000457481 -0.000123785 0.000302466 13 6 -0.000406074 -0.000110955 0.000277802 14 6 -0.000225003 -0.000082052 0.000126066 15 1 -0.000014405 -0.000005905 0.000006416 16 1 -0.000010068 -0.000005781 0.000004400 17 6 -0.000139815 -0.000084669 0.000096863 18 1 0.000014222 -0.000011294 -0.000009273 19 1 -0.000013816 -0.000006899 0.000009351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748681 RMS 0.000495631 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519267 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62705 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104658 -1.300774 1.682910 2 6 0 -0.072758 0.034366 1.736494 3 6 0 -1.393045 -1.521296 -0.226500 4 6 0 -0.577407 -2.102620 0.674609 5 1 0 0.755706 -1.824671 2.381379 6 1 0 -0.391462 -3.175044 0.676008 7 1 0 -1.894953 -2.105132 -0.999223 8 1 0 0.426354 0.647004 2.488306 9 8 0 1.224746 -0.741875 -1.530747 10 8 0 1.959703 1.590133 -0.582596 11 16 0 1.759517 0.196234 -0.625705 12 6 0 -1.642900 -0.068447 -0.239443 13 6 0 -0.975314 0.744036 0.812230 14 6 0 -1.170716 2.066744 0.944019 15 1 0 -0.683448 2.667990 1.697978 16 1 0 -1.822669 2.643230 0.303390 17 6 0 -2.434291 0.471605 -1.181109 18 1 0 -2.649479 1.527969 -1.250945 19 1 0 -2.917362 -0.108662 -1.953761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436718 2.831357 0.000000 4 C 1.457684 2.439053 1.347294 0.000000 5 H 1.089123 2.135005 3.392669 2.183463 0.000000 6 H 2.184691 3.395072 2.133675 1.088425 2.459226 7 H 3.440825 3.921988 1.090815 2.130175 4.305011 8 H 2.132133 1.090716 3.921978 3.443467 2.495813 9 O 3.448849 3.600128 3.026778 3.156418 4.086218 10 O 4.114736 3.453909 4.587887 4.653377 4.679278 11 S 3.210809 2.993896 3.612191 3.526579 3.759554 12 C 2.875418 2.525914 1.474233 2.471563 3.963122 13 C 2.470967 1.473942 2.526893 2.877624 3.472308 14 C 3.675965 2.442149 3.780684 4.219976 4.573863 15 H 4.046285 2.703775 4.664467 4.880291 4.766781 16 H 4.601395 3.452847 4.220028 4.920526 5.561313 17 C 4.217843 3.778945 2.442770 3.676730 5.304742 18 H 4.918798 4.218428 3.453423 4.602436 6.002438 19 H 4.876384 4.661568 2.702316 4.044699 5.935450 6 7 8 9 10 6 H 0.000000 7 H 2.492307 0.000000 8 H 4.308283 5.012542 0.000000 9 O 3.660902 3.445796 4.326569 0.000000 10 O 5.460675 5.356019 3.559648 2.622483 0.000000 11 S 4.205554 4.334853 3.417248 1.408946 1.408860 12 C 3.472043 2.188351 3.497756 3.216265 3.980878 13 C 3.964672 3.499265 2.187081 3.540867 3.357938 14 C 5.306167 4.658890 2.636498 4.444215 3.515285 15 H 5.938915 5.614742 2.437348 5.068831 3.653633 16 H 6.003291 4.924324 3.717107 4.910166 4.024962 17 C 4.573848 2.638853 4.656036 3.870831 4.573457 18 H 5.561485 3.719152 4.921266 4.498900 4.657802 19 H 4.764300 2.437695 5.611011 4.211527 5.343385 11 12 13 14 15 11 S 0.000000 12 C 3.434486 0.000000 13 C 3.138000 1.487217 0.000000 14 C 3.814329 2.486480 1.343542 0.000000 15 H 4.180569 3.487439 2.138067 1.080454 0.000000 16 H 4.436560 2.771313 2.140996 1.080641 1.800920 17 C 4.239379 1.343389 2.485203 2.942322 4.022275 18 H 4.647977 2.141234 2.770211 2.700905 3.723047 19 H 4.871335 2.136530 3.485592 4.022474 5.102486 16 17 18 19 16 H 0.000000 17 C 2.700698 0.000000 18 H 2.084078 1.080318 0.000000 19 H 3.723707 1.080305 1.801186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201588 0.8975277 0.8011716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4067545279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104471359990E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514397 -0.000129751 0.000365368 2 6 -0.000459785 -0.000113827 0.000327899 3 6 -0.000677123 -0.000147719 0.000485152 4 6 -0.000646904 -0.000144630 0.000479504 5 1 -0.000042347 -0.000010672 0.000030041 6 1 -0.000066642 -0.000011449 0.000050377 7 1 -0.000071713 -0.000011753 0.000058827 8 1 -0.000034944 -0.000009119 0.000024737 9 8 0.001579395 0.000323505 -0.001165581 10 8 0.000463993 0.000205184 0.000000828 11 16 0.001653343 0.000447886 -0.001427805 12 6 -0.000409398 -0.000110833 0.000270962 13 6 -0.000371122 -0.000100424 0.000253128 14 6 -0.000224926 -0.000077083 0.000129708 15 1 -0.000015703 -0.000005694 0.000007941 16 1 -0.000011344 -0.000005565 0.000005537 17 6 -0.000145684 -0.000080959 0.000099973 18 1 0.000009375 -0.000010392 -0.000006153 19 1 -0.000014073 -0.000006706 0.000009559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653343 RMS 0.000457256 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003362162 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93216 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096028 -1.302788 1.689136 2 6 0 -0.080410 0.032414 1.741954 3 6 0 -1.403905 -1.523757 -0.218559 4 6 0 -0.588155 -2.104945 0.682437 5 1 0 0.747030 -1.826764 2.387546 6 1 0 -0.404615 -3.177804 0.685903 7 1 0 -1.908980 -2.108154 -0.988775 8 1 0 0.419523 0.645205 2.493065 9 8 0 1.243996 -0.738109 -1.545323 10 8 0 1.965552 1.592972 -0.582673 11 16 0 1.769934 0.198944 -0.634506 12 6 0 -1.649428 -0.070281 -0.234865 13 6 0 -0.981394 0.742309 0.816404 14 6 0 -1.174567 2.065524 0.946270 15 1 0 -0.686752 2.666923 1.699750 16 1 0 -1.825167 2.642286 0.304529 17 6 0 -2.436925 0.470278 -1.179507 18 1 0 -2.648404 1.527193 -1.252202 19 1 0 -2.920272 -0.110083 -1.951906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347845 0.000000 3 C 2.436785 2.831416 0.000000 4 C 1.457739 2.438992 1.347227 0.000000 5 H 1.089097 2.134945 3.392656 2.183460 0.000000 6 H 2.184675 3.394975 2.133659 1.088451 2.459103 7 H 3.440912 3.922063 1.090804 2.130151 4.305010 8 H 2.132049 1.090695 3.922014 3.443416 2.495802 9 O 3.478278 3.626836 3.064135 3.191854 4.110912 10 O 4.128155 3.467736 4.604326 4.668674 4.690586 11 S 3.233647 3.016466 3.635102 3.550047 3.779236 12 C 2.875321 2.525901 1.474158 2.471357 3.962990 13 C 2.470814 1.473895 2.526801 2.877402 3.472186 14 C 3.675839 2.442095 3.780524 4.219752 4.573808 15 H 4.046167 2.703714 4.664334 4.880100 4.766762 16 H 4.601276 3.452796 4.219834 4.920286 5.561256 17 C 4.217668 3.778865 2.442689 3.676488 5.304511 18 H 4.918553 4.218284 3.453330 4.602160 6.002146 19 H 4.876248 4.661515 2.702284 4.044504 5.935229 6 7 8 9 10 6 H 0.000000 7 H 2.492351 0.000000 8 H 4.308183 5.012597 0.000000 9 O 3.694374 3.482532 4.347630 0.000000 10 O 5.476065 5.373570 3.570523 2.623219 0.000000 11 S 4.227834 4.356905 3.435762 1.408640 1.408640 12 C 3.471898 2.188304 3.497726 3.245797 3.994429 13 C 3.964467 3.499175 2.187051 3.566756 3.371281 14 C 5.305951 4.658686 2.636476 4.462941 3.524390 15 H 5.938714 5.614567 2.437322 5.084538 3.660266 16 H 6.003071 4.924057 3.717076 4.926335 4.032089 17 C 4.573679 2.638828 4.655930 3.891426 4.582407 18 H 5.561280 3.719124 4.921087 4.513124 4.662744 19 H 4.764187 2.437749 5.610924 4.230940 5.352240 11 12 13 14 15 11 S 0.000000 12 C 3.453149 0.000000 13 C 3.157561 1.487192 0.000000 14 C 3.827932 2.486410 1.343532 0.000000 15 H 4.192252 3.487372 2.138048 1.080451 0.000000 16 H 4.447073 2.771254 2.141000 1.080633 1.800899 17 C 4.250684 1.343392 2.485203 2.942327 4.022248 18 H 4.654836 2.141225 2.770215 2.700976 3.723047 19 H 4.881504 2.136553 3.485594 4.022459 5.102447 16 17 18 19 16 H 0.000000 17 C 2.700783 0.000000 18 H 2.084361 1.080313 0.000000 19 H 3.723746 1.080298 1.801158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184349 0.8887438 0.7948833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9311470930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106858836654E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491991 -0.000119921 0.000352836 2 6 -0.000428246 -0.000103768 0.000306156 3 6 -0.000595745 -0.000129171 0.000427193 4 6 -0.000596354 -0.000131602 0.000443784 5 1 -0.000041806 -0.000010063 0.000030210 6 1 -0.000061553 -0.000010074 0.000046516 7 1 -0.000061581 -0.000010352 0.000049647 8 1 -0.000032589 -0.000008325 0.000023102 9 8 0.001428880 0.000304754 -0.001060781 10 8 0.000432623 0.000179327 -0.000018973 11 16 0.001562971 0.000404452 -0.001329063 12 6 -0.000367558 -0.000099352 0.000244058 13 6 -0.000341850 -0.000091057 0.000233266 14 6 -0.000221217 -0.000071763 0.000130165 15 1 -0.000016512 -0.000005402 0.000008993 16 1 -0.000011753 -0.000005276 0.000006052 17 6 -0.000147402 -0.000076544 0.000101013 18 1 0.000005504 -0.000009457 -0.000003615 19 1 -0.000013823 -0.000006406 0.000009442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562971 RMS 0.000422108 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231539 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23727 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087059 -1.304823 1.695659 2 6 0 -0.088212 0.030480 1.747547 3 6 0 -1.414292 -1.526101 -0.210960 4 6 0 -0.598890 -2.107235 0.690299 5 1 0 0.737746 -1.828909 2.394241 6 1 0 -0.417737 -3.180514 0.695813 7 1 0 -1.921996 -2.110957 -0.979084 8 1 0 0.412494 0.643419 2.497991 9 8 0 1.262924 -0.734248 -1.559757 10 8 0 1.971494 1.595719 -0.583017 11 16 0 1.780639 0.201587 -0.643432 12 6 0 -1.655826 -0.072063 -0.230381 13 6 0 -0.987513 0.740613 0.820611 14 6 0 -1.178657 2.064285 0.948703 15 1 0 -0.690490 2.665804 1.701854 16 1 0 -1.827891 2.641312 0.305830 17 6 0 -2.439772 0.468916 -1.177737 18 1 0 -2.647918 1.526308 -1.253009 19 1 0 -2.923331 -0.111535 -1.949923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347757 0.000000 3 C 2.436845 2.831463 0.000000 4 C 1.457786 2.438932 1.347170 0.000000 5 H 1.089071 2.134888 3.392644 2.183456 0.000000 6 H 2.184657 3.394881 2.133645 1.088473 2.458991 7 H 3.440989 3.922120 1.090795 2.130132 4.305008 8 H 2.131970 1.090673 3.922038 3.443363 2.495788 9 O 3.507984 3.653578 3.100608 3.227104 4.136205 10 O 4.142053 3.481937 4.620360 4.684023 4.702581 11 S 3.257121 3.039517 3.657803 3.573746 3.799736 12 C 2.875235 2.525891 1.474091 2.471172 3.962869 13 C 2.470673 1.473852 2.526713 2.877195 3.472070 14 C 3.675714 2.442045 3.780373 4.219536 4.573744 15 H 4.046047 2.703656 4.664206 4.879911 4.766728 16 H 4.601156 3.452748 4.219653 4.920056 5.561188 17 C 4.217515 3.778802 2.442614 3.676270 5.304304 18 H 4.918337 4.218166 3.453245 4.601912 6.001885 19 H 4.876131 4.661475 2.702256 4.044332 5.935033 6 7 8 9 10 6 H 0.000000 7 H 2.492394 0.000000 8 H 4.308085 5.012632 0.000000 9 O 3.727791 3.517985 4.368812 0.000000 10 O 5.491468 5.390322 3.581894 2.623898 0.000000 11 S 4.250299 4.378359 3.454790 1.408356 1.408432 12 C 3.471767 2.188262 3.497696 3.274878 4.007904 13 C 3.964273 3.499087 2.187023 3.592469 3.384833 14 C 5.305740 4.658494 2.636459 4.481683 3.534002 15 H 5.938514 5.614399 2.437303 5.100420 3.667679 16 H 6.002856 4.923811 3.717051 4.942465 4.039633 17 C 4.573528 2.638807 4.655840 3.911969 4.591584 18 H 5.561095 3.719098 4.920936 4.527570 4.668262 19 H 4.764090 2.437803 5.610849 4.250263 5.361199 11 12 13 14 15 11 S 0.000000 12 C 3.472000 0.000000 13 C 3.177521 1.487168 0.000000 14 C 3.842132 2.486345 1.343522 0.000000 15 H 4.204665 3.487308 2.138029 1.080447 0.000000 16 H 4.458121 2.771196 2.141002 1.080625 1.800878 17 C 4.262490 1.343396 2.485210 2.942339 4.022231 18 H 4.662466 2.141215 2.770227 2.701052 3.723061 19 H 4.892065 2.136575 3.485600 4.022452 5.102417 16 17 18 19 16 H 0.000000 17 C 2.700865 0.000000 18 H 2.084624 1.080309 0.000000 19 H 3.723785 1.080289 1.801131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167461 0.8799820 0.7885810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4578063619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109053546155E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468982 -0.000110387 0.000340029 2 6 -0.000403904 -0.000095082 0.000290401 3 6 -0.000523039 -0.000113175 0.000376148 4 6 -0.000546065 -0.000118900 0.000408075 5 1 -0.000040974 -0.000009391 0.000030082 6 1 -0.000056214 -0.000008853 0.000042482 7 1 -0.000052669 -0.000009168 0.000041762 8 1 -0.000031231 -0.000007666 0.000022349 9 8 0.001290241 0.000285797 -0.000966356 10 8 0.000404068 0.000155857 -0.000036355 11 16 0.001476934 0.000365333 -0.001239162 12 6 -0.000330939 -0.000089091 0.000221025 13 6 -0.000317164 -0.000082658 0.000217274 14 6 -0.000214806 -0.000066271 0.000128311 15 1 -0.000016944 -0.000005059 0.000009679 16 1 -0.000011503 -0.000004942 0.000006108 17 6 -0.000146014 -0.000071781 0.000100588 18 1 0.000002408 -0.000008520 -0.000001537 19 1 -0.000013203 -0.000006042 0.000009097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476934 RMS 0.000390002 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125418 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54238 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077773 -1.306869 1.702479 2 6 0 -0.096252 0.028555 1.753355 3 6 0 -1.424194 -1.528331 -0.203703 4 6 0 -0.609532 -2.109475 0.698144 5 1 0 0.727887 -1.831089 2.401454 6 1 0 -0.430674 -3.183147 0.705631 7 1 0 -1.934002 -2.113553 -0.970139 8 1 0 0.405085 0.641623 2.503241 9 8 0 1.281489 -0.730308 -1.574051 10 8 0 1.977532 1.598366 -0.583635 11 16 0 1.791621 0.204156 -0.652492 12 6 0 -1.662102 -0.073797 -0.225970 13 6 0 -0.993706 0.738944 0.824889 14 6 0 -1.182948 2.063042 0.951291 15 1 0 -0.694625 2.664651 1.704260 16 1 0 -1.830734 2.640334 0.307210 17 6 0 -2.442797 0.467533 -1.175811 18 1 0 -2.647982 1.525332 -1.253386 19 1 0 -2.926468 -0.113002 -1.947853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436900 2.831502 0.000000 4 C 1.457825 2.438873 1.347119 0.000000 5 H 1.089046 2.134834 3.392633 2.183450 0.000000 6 H 2.184638 3.394789 2.133632 1.088493 2.458890 7 H 3.441056 3.922165 1.090786 2.130118 4.305006 8 H 2.131894 1.090651 3.922054 3.443307 2.495770 9 O 3.537938 3.680445 3.136147 3.262044 4.162071 10 O 4.156416 3.496628 4.635981 4.699355 4.715245 11 S 3.281213 3.063168 3.680270 3.597588 3.821039 12 C 2.875160 2.525884 1.474030 2.471007 3.962761 13 C 2.470543 1.473813 2.526630 2.877003 3.471960 14 C 3.675595 2.441998 3.780234 4.219335 4.573677 15 H 4.045932 2.703601 4.664085 4.879732 4.766686 16 H 4.601042 3.452702 4.219488 4.919842 5.561117 17 C 4.217384 3.778756 2.442543 3.676076 5.304124 18 H 4.918154 4.218075 3.453164 4.601691 6.001658 19 H 4.876034 4.661449 2.702229 4.044180 5.934864 6 7 8 9 10 6 H 0.000000 7 H 2.492434 0.000000 8 H 4.307988 5.012653 0.000000 9 O 3.760966 3.552107 4.390284 0.000000 10 O 5.506771 5.406276 3.593989 2.624523 0.000000 11 S 4.272811 4.399198 3.474552 1.408094 1.408235 12 C 3.471650 2.188224 3.497668 3.303492 4.021317 13 C 3.964092 3.499004 2.186996 3.618028 3.398647 14 C 5.305541 4.658318 2.636443 4.500401 3.544087 15 H 5.938322 5.614241 2.437289 5.116453 3.675846 16 H 6.002652 4.923589 3.717027 4.958458 4.047492 17 C 4.573393 2.638784 4.655767 3.932394 4.600952 18 H 5.560932 3.719070 4.920813 4.542189 4.674321 19 H 4.764006 2.437851 5.610789 4.269391 5.370203 11 12 13 14 15 11 S 0.000000 12 C 3.491043 0.000000 13 C 3.197921 1.487147 0.000000 14 C 3.856895 2.486285 1.343512 0.000000 15 H 4.217787 3.487247 2.138010 1.080442 0.000000 16 H 4.469614 2.771141 2.141002 1.080617 1.800856 17 C 4.274755 1.343399 2.485223 2.942352 4.022219 18 H 4.670830 2.141204 2.770246 2.701121 3.723079 19 H 4.902950 2.136596 3.485611 4.022445 5.102393 16 17 18 19 16 H 0.000000 17 C 2.700933 0.000000 18 H 2.084846 1.080304 0.000000 19 H 3.723816 1.080281 1.801104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150819 0.8712521 0.7822746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9868412823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111073215854E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446225 -0.000101363 0.000327471 2 6 -0.000385048 -0.000087393 0.000279096 3 6 -0.000457873 -0.000099291 0.000331051 4 6 -0.000497138 -0.000106743 0.000373332 5 1 -0.000039989 -0.000008696 0.000029761 6 1 -0.000050824 -0.000007801 0.000038436 7 1 -0.000044775 -0.000008155 0.000034968 8 1 -0.000030597 -0.000007091 0.000022229 9 8 0.001163756 0.000267064 -0.000882021 10 8 0.000378027 0.000134569 -0.000051380 11 16 0.001394632 0.000330031 -0.001157254 12 6 -0.000298627 -0.000079861 0.000201198 13 6 -0.000296049 -0.000075067 0.000204295 14 6 -0.000206534 -0.000060760 0.000124878 15 1 -0.000017091 -0.000004687 0.000010088 16 1 -0.000010779 -0.000004598 0.000005864 17 6 -0.000142454 -0.000066901 0.000099201 18 1 -0.000000073 -0.000007605 0.000000170 19 1 -0.000012339 -0.000005652 0.000008617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394632 RMS 0.000360746 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003049405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84749 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068185 -1.308914 1.709599 2 6 0 -0.104602 0.026634 1.759451 3 6 0 -1.433590 -1.530446 -0.196789 4 6 0 -0.620008 -2.111650 0.705927 5 1 0 0.717473 -1.833293 2.409185 6 1 0 -0.443294 -3.185681 0.715267 7 1 0 -1.944983 -2.115952 -0.961939 8 1 0 0.397140 0.639798 2.508954 9 8 0 1.299662 -0.726302 -1.588213 10 8 0 1.983669 1.600905 -0.584535 11 16 0 1.802860 0.206646 -0.661691 12 6 0 -1.668260 -0.075483 -0.221614 13 6 0 -0.999998 0.737302 0.829269 14 6 0 -1.187404 2.061808 0.954009 15 1 0 -0.699122 2.663481 1.706945 16 1 0 -1.833603 2.639378 0.308597 17 6 0 -2.445969 0.466137 -1.173743 18 1 0 -2.648565 1.524280 -1.253345 19 1 0 -2.929621 -0.114469 -1.945731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436949 2.831534 0.000000 4 C 1.457859 2.438815 1.347075 0.000000 5 H 1.089022 2.134781 3.392623 2.183443 0.000000 6 H 2.184619 3.394702 2.133620 1.088511 2.458799 7 H 3.441115 3.922199 1.090777 2.130107 4.305003 8 H 2.131821 1.090628 3.922063 3.443249 2.495746 9 O 3.568128 3.707524 3.170706 3.296575 4.188504 10 O 4.171232 3.511905 4.651169 4.714604 4.728565 11 S 3.305909 3.087515 3.702464 3.621488 3.843136 12 C 2.875096 2.525881 1.473976 2.470859 3.962666 13 C 2.470424 1.473777 2.526555 2.876827 3.471858 14 C 3.675485 2.441952 3.780111 4.219152 4.573610 15 H 4.045824 2.703548 4.663976 4.879567 4.766640 16 H 4.600936 3.452658 4.219343 4.919650 5.561047 17 C 4.217278 3.778728 2.442477 3.675905 5.303971 18 H 4.918003 4.218012 3.453089 4.601497 6.001469 19 H 4.875959 4.661439 2.702202 4.044050 5.934723 6 7 8 9 10 6 H 0.000000 7 H 2.492471 0.000000 8 H 4.307892 5.012664 0.000000 9 O 3.793740 3.584839 4.412206 0.000000 10 O 5.521869 5.421418 3.607004 2.625096 0.000000 11 S 4.295242 4.419383 3.495234 1.407851 1.408049 12 C 3.471544 2.188189 3.497643 3.331624 4.034672 13 C 3.963926 3.498926 2.186971 3.643459 3.412759 14 C 5.305360 4.658162 2.636427 4.519066 3.554611 15 H 5.938145 5.614098 2.437273 5.132625 3.684741 16 H 6.002470 4.923396 3.717002 4.974237 4.055574 17 C 4.573274 2.638756 4.655715 3.952651 4.610484 18 H 5.560789 3.719036 4.920723 4.556945 4.680894 19 H 4.763935 2.437887 5.610746 4.288238 5.379199 11 12 13 14 15 11 S 0.000000 12 C 3.510263 0.000000 13 C 3.218785 1.487128 0.000000 14 C 3.872183 2.486228 1.343503 0.000000 15 H 4.231594 3.487190 2.137992 1.080436 0.000000 16 H 4.481463 2.771088 2.141002 1.080609 1.800835 17 C 4.287433 1.343403 2.485240 2.942360 4.022208 18 H 4.679893 2.141193 2.770269 2.701174 3.723093 19 H 4.914087 2.136616 3.485625 4.022436 5.102369 16 17 18 19 16 H 0.000000 17 C 2.700981 0.000000 18 H 2.085010 1.080300 0.000000 19 H 3.723831 1.080272 1.801079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134323 0.8625649 0.7759750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5184157753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112934525233E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424306 -0.000092966 0.000315479 2 6 -0.000370242 -0.000080444 0.000270972 3 6 -0.000399256 -0.000087168 0.000291078 4 6 -0.000450404 -0.000095263 0.000340269 5 1 -0.000038965 -0.000008006 0.000029320 6 1 -0.000045551 -0.000006916 0.000034519 7 1 -0.000037730 -0.000007268 0.000029098 8 1 -0.000030460 -0.000006578 0.000022507 9 8 0.001049385 0.000248888 -0.000807227 10 8 0.000354247 0.000115310 -0.000064121 11 16 0.001315531 0.000298082 -0.001082579 12 6 -0.000269850 -0.000071532 0.000184003 13 6 -0.000277661 -0.000068163 0.000193609 14 6 -0.000197079 -0.000055355 0.000120449 15 1 -0.000017041 -0.000004306 0.000010290 16 1 -0.000009723 -0.000004273 0.000005445 17 6 -0.000137479 -0.000062066 0.000097226 18 1 -0.000002082 -0.000006729 0.000001590 19 1 -0.000011331 -0.000005248 0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315531 RMS 0.000334134 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003007769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15260 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058306 -1.310951 1.717024 2 6 0 -0.113324 0.024714 1.765895 3 6 0 -1.442455 -1.532447 -0.190225 4 6 0 -0.630254 -2.113751 0.713613 5 1 0 0.706513 -1.835509 2.417441 6 1 0 -0.455484 -3.188099 0.724647 7 1 0 -1.954911 -2.118159 -0.954494 8 1 0 0.388527 0.637934 2.515245 9 8 0 1.317421 -0.722244 -1.602260 10 8 0 1.989906 1.603326 -0.585717 11 16 0 1.814327 0.209052 -0.671032 12 6 0 -1.674298 -0.077121 -0.217303 13 6 0 -1.006408 0.735685 0.833776 14 6 0 -1.191994 2.060597 0.956840 15 1 0 -0.703955 2.662309 1.709891 16 1 0 -1.836414 2.638463 0.309929 17 6 0 -2.449262 0.464737 -1.171537 18 1 0 -2.649647 1.523164 -1.252890 19 1 0 -2.932737 -0.115923 -1.943582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436994 2.831562 0.000000 4 C 1.457887 2.438759 1.347036 0.000000 5 H 1.088998 2.134731 3.392614 2.183436 0.000000 6 H 2.184600 3.394619 2.133608 1.088527 2.458717 7 H 3.441168 3.922227 1.090769 2.130099 4.304999 8 H 2.131749 1.090605 3.922068 3.443191 2.495716 9 O 3.598554 3.734895 3.204245 3.330615 4.215515 10 O 4.186490 3.527842 4.665896 4.729710 4.742535 11 S 3.331190 3.112624 3.724329 3.645358 3.866025 12 C 2.875044 2.525883 1.473927 2.470728 3.962583 13 C 2.470316 1.473745 2.526488 2.876667 3.471762 14 C 3.675386 2.441908 3.780007 4.218991 4.573546 15 H 4.045725 2.703495 4.663883 4.879421 4.766593 16 H 4.600842 3.452616 4.219224 4.919483 5.560981 17 C 4.217197 3.778721 2.442413 3.675756 5.303849 18 H 4.917886 4.217979 3.453017 4.601329 6.001319 19 H 4.875907 4.661447 2.702174 4.043937 5.934614 6 7 8 9 10 6 H 0.000000 7 H 2.492503 0.000000 8 H 4.307798 5.012669 0.000000 9 O 3.825980 3.616122 4.434724 0.000000 10 O 5.536672 5.435718 3.621099 2.625619 0.000000 11 S 4.317476 4.438854 3.516988 1.407627 1.407873 12 C 3.471450 2.188157 3.497624 3.359266 4.047964 13 C 3.963774 3.498856 2.186947 3.668788 3.427193 14 C 5.305202 4.658030 2.636407 4.537660 3.565538 15 H 5.937989 5.613975 2.437254 5.148932 3.694340 16 H 6.002314 4.923237 3.716974 4.989739 4.063792 17 C 4.573169 2.638720 4.655686 3.972700 4.620149 18 H 5.560665 3.718996 4.920669 4.571820 4.687963 19 H 4.763874 2.437906 5.610725 4.306735 5.388137 11 12 13 14 15 11 S 0.000000 12 C 3.529627 0.000000 13 C 3.240113 1.487110 0.000000 14 C 3.887949 2.486175 1.343494 0.000000 15 H 4.246058 3.487136 2.137974 1.080428 0.000000 16 H 4.493577 2.771037 2.141002 1.080602 1.800812 17 C 4.300474 1.343407 2.485261 2.942360 4.022194 18 H 4.689618 2.141181 2.770295 2.701203 3.723096 19 H 4.925405 2.136636 3.485642 4.022422 5.102344 16 17 18 19 16 H 0.000000 17 C 2.701001 0.000000 18 H 2.085101 1.080296 0.000000 19 H 3.723826 1.080263 1.801056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117884 0.8539323 0.7696937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0527647628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653021620E-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403607 -0.000085259 0.000304210 2 6 -0.000358296 -0.000074065 0.000264968 3 6 -0.000346382 -0.000076534 0.000255562 4 6 -0.000406419 -0.000084531 0.000309373 5 1 -0.000037973 -0.000007336 0.000028798 6 1 -0.000040508 -0.000006165 0.000030820 7 1 -0.000031396 -0.000006463 0.000024027 8 1 -0.000030653 -0.000006126 0.000022985 9 8 0.000946835 0.000231550 -0.000741249 10 8 0.000332527 0.000097914 -0.000074708 11 16 0.001239103 0.000269071 -0.001014349 12 6 -0.000243975 -0.000063994 0.000168958 13 6 -0.000261332 -0.000061851 0.000184639 14 6 -0.000186959 -0.000050159 0.000115445 15 1 -0.000016862 -0.000003930 0.000010342 16 1 -0.000008444 -0.000003996 0.000004951 17 6 -0.000131678 -0.000057376 0.000094933 18 1 -0.000003730 -0.000005907 0.000002784 19 1 -0.000010252 -0.000004842 0.000007509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239103 RMS 0.000309940 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003012338 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45771 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048143 -1.312972 1.724762 2 6 0 -0.122462 0.022795 1.772732 3 6 0 -1.450755 -1.534331 -0.184020 4 6 0 -0.640216 -2.115766 0.721174 5 1 0 0.695008 -1.837728 2.426236 6 1 0 -0.467150 -3.190387 0.733714 7 1 0 -1.963747 -2.120176 -0.947819 8 1 0 0.379146 0.636023 2.522205 9 8 0 1.334758 -0.718148 -1.616210 10 8 0 1.996240 1.605620 -0.587178 11 16 0 1.825983 0.211367 -0.680511 12 6 0 -1.680205 -0.078707 -0.213030 13 6 0 -1.012942 0.734098 0.838426 14 6 0 -1.196686 2.059417 0.959767 15 1 0 -0.709097 2.661147 1.713084 16 1 0 -1.839095 2.637607 0.311158 17 6 0 -2.452652 0.463342 -1.169200 18 1 0 -2.651213 1.521994 -1.252024 19 1 0 -2.935773 -0.117356 -1.941426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437036 2.831586 0.000000 4 C 1.457911 2.438705 1.347002 0.000000 5 H 1.088976 2.134682 3.392607 2.183429 0.000000 6 H 2.184581 3.394541 2.133597 1.088540 2.458644 7 H 3.441216 3.922250 1.090762 2.130091 4.304997 8 H 2.131679 1.090582 3.922069 3.443131 2.495680 9 O 3.629227 3.762634 3.236728 3.364108 4.243125 10 O 4.202181 3.544490 4.680129 4.744618 4.757154 11 S 3.357031 3.138534 3.745795 3.669115 3.889700 12 C 2.875002 2.525889 1.473883 2.470612 3.962514 13 C 2.470220 1.473715 2.526430 2.876525 3.471674 14 C 3.675299 2.441864 3.779925 4.218855 4.573486 15 H 4.045636 2.703443 4.663807 4.879296 4.766547 16 H 4.600762 3.452574 4.219132 4.919347 5.560922 17 C 4.217142 3.778734 2.442351 3.675627 5.303758 18 H 4.917805 4.217977 3.452949 4.601186 6.001210 19 H 4.875878 4.661473 2.702142 4.043842 5.934536 6 7 8 9 10 6 H 0.000000 7 H 2.492530 0.000000 8 H 4.307706 5.012668 0.000000 9 O 3.857588 3.645897 4.457966 0.000000 10 O 5.551102 5.449139 3.636396 2.626093 0.000000 11 S 4.339403 4.457533 3.539924 1.407421 1.407707 12 C 3.471366 2.188128 3.497610 3.386414 4.061181 13 C 3.963639 3.498797 2.186925 3.694043 3.441957 14 C 5.305070 4.657925 2.636382 4.556176 3.576835 15 H 5.937858 5.613875 2.437228 5.165383 3.704618 16 H 6.002191 4.923114 3.716942 5.004916 4.072075 17 C 4.573077 2.638674 4.655682 3.992520 4.629924 18 H 5.560559 3.718945 4.920653 4.586811 4.695512 19 H 4.763821 2.437904 5.610728 4.324829 5.396979 11 12 13 14 15 11 S 0.000000 12 C 3.549089 0.000000 13 C 3.261887 1.487095 0.000000 14 C 3.904142 2.486126 1.343487 0.000000 15 H 4.261144 3.487085 2.137959 1.080420 0.000000 16 H 4.505867 2.770989 2.141001 1.080596 1.800790 17 C 4.313818 1.343411 2.485284 2.942348 4.022175 18 H 4.699963 2.141170 2.770323 2.701202 3.723083 19 H 4.936829 2.136656 3.485661 4.022399 5.102314 16 17 18 19 16 H 0.000000 17 C 2.700989 0.000000 18 H 2.085105 1.080292 0.000000 19 H 3.723797 1.080254 1.801033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101427 0.8453672 0.7634427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5901899074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116242991280E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384300 -0.000078254 0.000293679 2 6 -0.000348263 -0.000068148 0.000260237 3 6 -0.000298600 -0.000067165 0.000223967 4 6 -0.000365492 -0.000074555 0.000280899 5 1 -0.000037063 -0.000006697 0.000028209 6 1 -0.000035772 -0.000005518 0.000027402 7 1 -0.000025661 -0.000005704 0.000019665 8 1 -0.000031048 -0.000005742 0.000023498 9 8 0.000855552 0.000215240 -0.000683238 10 8 0.000312695 0.000082263 -0.000083297 11 16 0.001164886 0.000242615 -0.000951764 12 6 -0.000220529 -0.000057176 0.000155687 13 6 -0.000246514 -0.000056059 0.000176899 14 6 -0.000176556 -0.000045253 0.000110169 15 1 -0.000016596 -0.000003573 0.000010274 16 1 -0.000007024 -0.000003786 0.000004464 17 6 -0.000125465 -0.000052893 0.000092490 18 1 -0.000005088 -0.000005156 0.000003789 19 1 -0.000009162 -0.000004438 0.000006973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164886 RMS 0.000287922 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068759 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76281 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037701 -1.314969 1.732820 2 6 0 -0.132046 0.020876 1.779995 3 6 0 -1.458460 -1.536096 -0.178184 4 6 0 -0.649849 -2.117688 0.728588 5 1 0 0.682955 -1.839942 2.435581 6 1 0 -0.478219 -3.192536 0.742425 7 1 0 -1.971449 -2.122004 -0.941926 8 1 0 0.368920 0.634061 2.529900 9 8 0 1.351677 -0.714027 -1.630089 10 8 0 2.002670 1.607777 -0.588913 11 16 0 1.837779 0.213585 -0.690120 12 6 0 -1.685969 -0.080239 -0.208792 13 6 0 -1.019601 0.732542 0.843229 14 6 0 -1.201452 2.058280 0.962777 15 1 0 -0.714526 2.660005 1.716511 16 1 0 -1.841587 2.636823 0.312247 17 6 0 -2.456121 0.461957 -1.166735 18 1 0 -2.653254 1.520779 -1.250743 19 1 0 -2.938695 -0.118761 -1.939276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437075 2.831608 0.000000 4 C 1.457932 2.438654 1.346972 0.000000 5 H 1.088954 2.134634 3.392602 2.183423 0.000000 6 H 2.184563 3.394467 2.133585 1.088553 2.458579 7 H 3.441259 3.922270 1.090756 2.130085 4.304994 8 H 2.131610 1.090560 3.922068 3.443071 2.495638 9 O 3.660168 3.790804 3.268134 3.397018 4.271364 10 O 4.218293 3.561880 4.693832 4.759281 4.772419 11 S 3.383400 3.165251 3.766784 3.692677 3.914154 12 C 2.874970 2.525901 1.473844 2.470510 3.962457 13 C 2.470134 1.473687 2.526381 2.876399 3.471593 14 C 3.675224 2.441820 3.779865 4.218745 4.573431 15 H 4.045557 2.703390 4.663751 4.879193 4.766502 16 H 4.600697 3.452534 4.219071 4.919242 5.560870 17 C 4.217112 3.778769 2.442289 3.675518 5.303698 18 H 4.917759 4.218006 3.452883 4.601067 6.001143 19 H 4.875873 4.661518 2.702106 4.043763 5.934491 6 7 8 9 10 6 H 0.000000 7 H 2.492552 0.000000 8 H 4.307616 5.012665 0.000000 9 O 3.888490 3.674118 4.482038 0.000000 10 O 5.565094 5.461640 3.652980 2.626521 0.000000 11 S 4.360928 4.475334 3.564109 1.407232 1.407552 12 C 3.471291 2.188102 3.497603 3.413072 4.074303 13 C 3.963521 3.498747 2.186904 3.719251 3.457049 14 C 5.304968 4.657850 2.636350 4.574615 3.588467 15 H 5.937754 5.613801 2.437192 5.181990 3.715551 16 H 6.002104 4.923033 3.716904 5.019740 4.080360 17 C 4.572997 2.638617 4.655705 4.012102 4.639785 18 H 5.560471 3.718883 4.920678 4.601927 4.703533 19 H 4.763775 2.437879 5.610757 4.342491 5.405691 11 12 13 14 15 11 S 0.000000 12 C 3.568586 0.000000 13 C 3.284067 1.487081 0.000000 14 C 3.920700 2.486080 1.343481 0.000000 15 H 4.276810 3.487039 2.137944 1.080410 0.000000 16 H 4.518246 2.770943 2.141001 1.080590 1.800767 17 C 4.327405 1.343416 2.485310 2.942323 4.022149 18 H 4.710884 2.141159 2.770354 2.701168 3.723050 19 H 4.948287 2.136675 3.485681 4.022366 5.102279 16 17 18 19 16 H 0.000000 17 C 2.700941 0.000000 18 H 2.085017 1.080288 0.000000 19 H 3.723740 1.080245 1.801012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084898 0.8368832 0.7572342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1310461312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717333221E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366381 -0.000071929 0.000283750 2 6 -0.000339400 -0.000062638 0.000256115 3 6 -0.000255403 -0.000058900 0.000195868 4 6 -0.000327743 -0.000065306 0.000254941 5 1 -0.000036256 -0.000006090 0.000027548 6 1 -0.000031382 -0.000004932 0.000024296 7 1 -0.000020442 -0.000004951 0.000015954 8 1 -0.000031557 -0.000005438 0.000023918 9 8 0.000774817 0.000200100 -0.000632271 10 8 0.000294607 0.000068238 -0.000090075 11 16 0.001092434 0.000218366 -0.000894011 12 6 -0.000199157 -0.000051027 0.000143877 13 6 -0.000232811 -0.000050738 0.000170035 14 6 -0.000166107 -0.000040677 0.000104806 15 1 -0.000016278 -0.000003239 0.000010110 16 1 -0.000005524 -0.000003660 0.000004036 17 6 -0.000119109 -0.000048650 0.000089975 18 1 -0.000006213 -0.000004495 0.000004644 19 1 -0.000008095 -0.000004035 0.000006484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092434 RMS 0.000267825 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003184116 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06791 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026986 -1.316938 1.741203 2 6 0 -0.142093 0.018962 1.787704 3 6 0 -1.465542 -1.537739 -0.172723 4 6 0 -0.659118 -2.119510 0.735841 5 1 0 0.670351 -1.842147 2.445486 6 1 0 -0.488636 -3.194538 0.750753 7 1 0 -1.977983 -2.123645 -0.936828 8 1 0 0.357801 0.632050 2.538372 9 8 0 1.368193 -0.709890 -1.643924 10 8 0 2.009196 1.609788 -0.590913 11 16 0 1.849661 0.215703 -0.699845 12 6 0 -1.691575 -0.081715 -0.204589 13 6 0 -1.026379 0.731022 0.848191 14 6 0 -1.206265 2.057191 0.965857 15 1 0 -0.720216 2.658893 1.720162 16 1 0 -1.843839 2.636120 0.313168 17 6 0 -2.459652 0.460587 -1.164144 18 1 0 -2.655761 1.519525 -1.249048 19 1 0 -2.941477 -0.120131 -1.937139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.437110 2.831627 0.000000 4 C 1.457949 2.438605 1.346946 0.000000 5 H 1.088934 2.134588 3.392598 2.183416 0.000000 6 H 2.184546 3.394399 2.133574 1.088564 2.458523 7 H 3.441298 3.922287 1.090751 2.130080 4.304993 8 H 2.131541 1.090538 3.922065 3.443011 2.495589 9 O 3.691400 3.819458 3.298457 3.429330 4.300264 10 O 4.234813 3.580026 4.706975 4.773661 4.788327 11 S 3.410256 3.192756 3.787213 3.715964 3.939369 12 C 2.874950 2.525918 1.473809 2.470422 3.962412 13 C 2.470059 1.473661 2.526343 2.876289 3.471519 14 C 3.675162 2.441777 3.779829 4.218662 4.573382 15 H 4.045489 2.703336 4.663715 4.879114 4.766459 16 H 4.600646 3.452494 4.219040 4.919171 5.560828 17 C 4.217109 3.778825 2.442228 3.675427 5.303671 18 H 4.917749 4.218066 3.452819 4.600972 6.001120 19 H 4.875892 4.661583 2.702066 4.043699 5.934479 6 7 8 9 10 6 H 0.000000 7 H 2.492569 0.000000 8 H 4.307530 5.012659 0.000000 9 O 3.918644 3.700755 4.507027 0.000000 10 O 5.578600 5.473187 3.670899 2.626904 0.000000 11 S 4.381964 4.492167 3.589573 1.407060 1.407406 12 C 3.471226 2.188077 3.497604 3.439254 4.087314 13 C 3.963419 3.498710 2.186884 3.744441 3.472458 14 C 5.304896 4.657805 2.636311 4.592986 3.600402 15 H 5.937680 5.613755 2.437146 5.198771 3.727114 16 H 6.002053 4.922992 3.716860 5.034197 4.088594 17 C 4.572929 2.638547 4.655756 4.031452 4.649717 18 H 5.560398 3.718810 4.920744 4.617187 4.712018 19 H 4.763735 2.437829 5.610812 4.359707 5.414251 11 12 13 14 15 11 S 0.000000 12 C 3.588047 0.000000 13 C 3.306595 1.487069 0.000000 14 C 3.937553 2.486038 1.343476 0.000000 15 H 4.293004 3.486995 2.137932 1.080400 0.000000 16 H 4.530624 2.770900 2.141002 1.080584 1.800744 17 C 4.341166 1.343421 2.485337 2.942282 4.022114 18 H 4.722330 2.141149 2.770385 2.701098 3.722996 19 H 4.959706 2.136694 3.485703 4.022322 5.102237 16 17 18 19 16 H 0.000000 17 C 2.700856 0.000000 18 H 2.084832 1.080285 0.000000 19 H 3.723656 1.080236 1.800992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068266 0.8284935 0.7510797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6757152650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087470679E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349742 -0.000066252 0.000274242 2 6 -0.000331132 -0.000057475 0.000252076 3 6 -0.000216391 -0.000051591 0.000170924 4 6 -0.000293139 -0.000056729 0.000231450 5 1 -0.000035553 -0.000005518 0.000026794 6 1 -0.000027353 -0.000004378 0.000021517 7 1 -0.000015677 -0.000004177 0.000012848 8 1 -0.000032114 -0.000005226 0.000024149 9 8 0.000703748 0.000186188 -0.000587433 10 8 0.000278128 0.000055759 -0.000095237 11 16 0.001021391 0.000196017 -0.000840257 12 6 -0.000179581 -0.000045499 0.000133279 13 6 -0.000219910 -0.000045856 0.000163761 14 6 -0.000155769 -0.000036465 0.000099465 15 1 -0.000015924 -0.000002937 0.000009864 16 1 -0.000003987 -0.000003622 0.000003703 17 6 -0.000112789 -0.000044665 0.000087444 18 1 -0.000007136 -0.000003941 0.000005358 19 1 -0.000007073 -0.000003633 0.000006053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021391 RMS 0.000249392 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365314 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37301 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016005 -1.318874 1.749912 2 6 0 -0.152607 0.017054 1.795866 3 6 0 -1.471977 -1.539258 -0.167641 4 6 0 -0.667998 -2.121230 0.742924 5 1 0 0.657194 -1.844337 2.455957 6 1 0 -0.498363 -3.196390 0.758684 7 1 0 -1.983321 -2.125099 -0.932525 8 1 0 0.345765 0.629990 2.547639 9 8 0 1.384332 -0.705745 -1.657746 10 8 0 2.015819 1.611645 -0.593166 11 16 0 1.861566 0.217715 -0.709670 12 6 0 -1.697008 -0.083131 -0.200422 13 6 0 -1.033265 0.729541 0.853310 14 6 0 -1.211101 2.056156 0.968997 15 1 0 -0.726145 2.657815 1.724025 16 1 0 -1.845812 2.635507 0.313903 17 6 0 -2.463231 0.459237 -1.161429 18 1 0 -2.658725 1.518237 -1.246941 19 1 0 -2.944102 -0.121463 -1.935019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437143 2.831643 0.000000 4 C 1.457964 2.438559 1.346923 0.000000 5 H 1.088914 2.134543 3.392596 2.183411 0.000000 6 H 2.184530 3.394336 2.133562 1.088574 2.458474 7 H 3.441333 3.922302 1.090748 2.130075 4.304992 8 H 2.131473 1.090517 3.922061 3.442952 2.495533 9 O 3.722952 3.848643 3.327711 3.461050 4.329858 10 O 4.251730 3.598926 4.719532 4.787730 4.804875 11 S 3.437548 3.221004 3.807001 3.738901 3.965320 12 C 2.874939 2.525941 1.473778 2.470346 3.962381 13 C 2.469993 1.473638 2.526313 2.876195 3.471452 14 C 3.675112 2.441733 3.779816 4.218605 4.573338 15 H 4.045431 2.703281 4.663699 4.879058 4.766417 16 H 4.600610 3.452456 4.219040 4.919131 5.560794 17 C 4.217131 3.778902 2.442167 3.675354 5.303676 18 H 4.917774 4.218157 3.452757 4.600899 6.001139 19 H 4.875935 4.661666 2.702021 4.043649 5.934500 6 7 8 9 10 6 H 0.000000 7 H 2.492580 0.000000 8 H 4.307446 5.012653 0.000000 9 O 3.948035 3.725801 4.532998 0.000000 10 O 5.591584 5.483752 3.690174 2.627243 0.000000 11 S 4.402435 4.507948 3.616308 1.406904 1.407270 12 C 3.471169 2.188055 3.497613 3.464981 4.100195 13 C 3.963333 3.498683 2.186866 3.769645 3.488167 14 C 5.304853 4.657790 2.636265 4.611307 3.612610 15 H 5.937633 5.613735 2.437090 5.215748 3.739280 16 H 6.002039 4.922993 3.716811 5.048287 4.096738 17 C 4.572871 2.638466 4.655834 4.050587 4.659705 18 H 5.560342 3.718725 4.920851 4.632619 4.720964 19 H 4.763701 2.437755 5.610893 4.376483 5.422642 11 12 13 14 15 11 S 0.000000 12 C 3.607393 0.000000 13 C 3.329401 1.487058 0.000000 14 C 3.954626 2.486000 1.343472 0.000000 15 H 4.309664 3.486955 2.137921 1.080390 0.000000 16 H 4.542914 2.770860 2.141004 1.080580 1.800721 17 C 4.355029 1.343426 2.485365 2.942226 4.022071 18 H 4.734241 2.141140 2.770417 2.700991 3.722921 19 H 4.971012 2.136712 3.485726 4.022267 5.102188 16 17 18 19 16 H 0.000000 17 C 2.700733 0.000000 18 H 2.084551 1.080283 0.000000 19 H 3.723543 1.080227 1.800974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051522 0.8202110 0.7449899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2245786640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363322817E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334173 -0.000061176 0.000264916 2 6 -0.000323043 -0.000052634 0.000247750 3 6 -0.000181233 -0.000045127 0.000148841 4 6 -0.000261557 -0.000048772 0.000210299 5 1 -0.000034937 -0.000004973 0.000025927 6 1 -0.000023683 -0.000003828 0.000019055 7 1 -0.000011318 -0.000003360 0.000010316 8 1 -0.000032665 -0.000005111 0.000024127 9 8 0.000641408 0.000173513 -0.000547810 10 8 0.000263146 0.000044741 -0.000098970 11 16 0.000951437 0.000175310 -0.000789752 12 6 -0.000161614 -0.000040556 0.000123689 13 6 -0.000207601 -0.000041375 0.000157870 14 6 -0.000145614 -0.000032623 0.000094194 15 1 -0.000015543 -0.000002666 0.000009539 16 1 -0.000002441 -0.000003677 0.000003484 17 6 -0.000106581 -0.000040947 0.000084889 18 1 -0.000007879 -0.000003510 0.000005953 19 1 -0.000006110 -0.000003228 0.000005684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951437 RMS 0.000232379 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634804 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67811 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004767 -1.320774 1.758941 2 6 0 -0.163585 0.015156 1.804477 3 6 0 -1.477751 -1.540653 -0.162936 4 6 0 -0.676470 -2.122843 0.749835 5 1 0 0.643490 -1.846510 2.466988 6 1 0 -0.507378 -3.198089 0.766215 7 1 0 -1.987449 -2.126367 -0.929012 8 1 0 0.332803 0.627885 2.557701 9 8 0 1.400131 -0.701600 -1.671586 10 8 0 2.022542 1.613342 -0.595662 11 16 0 1.873428 0.219619 -0.719572 12 6 0 -1.702256 -0.084486 -0.196292 13 6 0 -1.040245 0.728102 0.858581 14 6 0 -1.215935 2.055180 0.972188 15 1 0 -0.732287 2.656778 1.728087 16 1 0 -1.847475 2.634985 0.314442 17 6 0 -2.466844 0.457908 -1.158593 18 1 0 -2.662134 1.516918 -1.244426 19 1 0 -2.946556 -0.122756 -1.932918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437174 2.831658 0.000000 4 C 1.457976 2.438516 1.346903 0.000000 5 H 1.088896 2.134500 3.392596 2.183407 0.000000 6 H 2.184516 3.394278 2.133551 1.088584 2.458432 7 H 3.441365 3.922316 1.090745 2.130071 4.304993 8 H 2.131406 1.090497 3.922056 3.442893 2.495473 9 O 3.754855 3.878397 3.355926 3.492203 4.360174 10 O 4.269029 3.618567 4.731489 4.801469 4.822052 11 S 3.465217 3.249931 3.826069 3.761418 3.991967 12 C 2.874939 2.525968 1.473750 2.470282 3.962362 13 C 2.469937 1.473616 2.526293 2.876116 3.471392 14 C 3.675073 2.441689 3.779824 4.218571 4.573300 15 H 4.045382 2.703225 4.663701 4.879023 4.766376 16 H 4.600587 3.452418 4.219068 4.919120 5.560769 17 C 4.217177 3.778997 2.442107 3.675298 5.303712 18 H 4.917832 4.218276 3.452698 4.600847 6.001199 19 H 4.876001 4.661767 2.701973 4.043612 5.934554 6 7 8 9 10 6 H 0.000000 7 H 2.492587 0.000000 8 H 4.307365 5.012648 0.000000 9 O 3.976672 3.749277 4.559998 0.000000 10 O 5.604023 5.493321 3.710801 2.627539 0.000000 11 S 4.422276 4.522597 3.644273 1.406764 1.407143 12 C 3.471121 2.188034 3.497630 3.490291 4.112935 13 C 3.963263 3.498668 2.186850 3.794895 3.504160 14 C 5.304839 4.657803 2.636212 4.629598 3.625067 15 H 5.937613 5.613741 2.437024 5.232942 3.752020 16 H 6.002058 4.923032 3.716756 5.062020 4.104763 17 C 4.572823 2.638372 4.655938 4.069536 4.669744 18 H 5.560300 3.718630 4.920996 4.648256 4.730368 19 H 4.763673 2.437657 5.611000 4.392840 5.430859 11 12 13 14 15 11 S 0.000000 12 C 3.626543 0.000000 13 C 3.352404 1.487049 0.000000 14 C 3.971838 2.485965 1.343469 0.000000 15 H 4.326723 3.486919 2.137913 1.080379 0.000000 16 H 4.555029 2.770822 2.141006 1.080576 1.800697 17 C 4.368923 1.343432 2.485394 2.942156 4.022019 18 H 4.746554 2.141131 2.770450 2.700851 3.722825 19 H 4.982136 2.136731 3.485749 4.022201 5.102133 16 17 18 19 16 H 0.000000 17 C 2.700577 0.000000 18 H 2.084182 1.080280 0.000000 19 H 3.723405 1.080219 1.800957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034680 0.8120469 0.7389741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7779894997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553346825E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319467 -0.000056657 0.000255546 2 6 -0.000314799 -0.000048090 0.000242869 3 6 -0.000149653 -0.000039404 0.000129366 4 6 -0.000232805 -0.000041369 0.000191309 5 1 -0.000034392 -0.000004457 0.000024927 6 1 -0.000020356 -0.000003264 0.000016897 7 1 -0.000007330 -0.000002484 0.000008320 8 1 -0.000033174 -0.000005093 0.000023815 9 8 0.000586843 0.000162072 -0.000512526 10 8 0.000249545 0.000035115 -0.000101459 11 16 0.000882339 0.000155991 -0.000741842 12 6 -0.000145099 -0.000036158 0.000114948 13 6 -0.000195719 -0.000037262 0.000152182 14 6 -0.000135681 -0.000029152 0.000089002 15 1 -0.000015139 -0.000002431 0.000009147 16 1 -0.000000914 -0.000003819 0.000003389 17 6 -0.000100525 -0.000037502 0.000082297 18 1 -0.000008458 -0.000003207 0.000006436 19 1 -0.000005216 -0.000002828 0.000005379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882339 RMS 0.000216563 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004033094 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98321 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006718 -1.322635 1.768284 2 6 0 -0.175014 0.013270 1.813525 3 6 0 -1.482855 -1.541923 -0.158603 4 6 0 -0.684524 -2.124348 0.756573 5 1 0 0.629244 -1.848664 2.478568 6 1 0 -0.515671 -3.199634 0.773351 7 1 0 -1.990363 -2.127452 -0.926270 8 1 0 0.318926 0.625738 2.568542 9 8 0 1.415638 -0.697455 -1.685477 10 8 0 2.029376 1.614876 -0.598390 11 16 0 1.885180 0.221414 -0.729526 12 6 0 -1.707307 -0.085778 -0.192201 13 6 0 -1.047303 0.726707 0.863996 14 6 0 -1.220744 2.054265 0.975421 15 1 0 -0.738615 2.655784 1.732336 16 1 0 -1.848800 2.634557 0.314780 17 6 0 -2.470482 0.456602 -1.155640 18 1 0 -2.665975 1.515569 -1.241513 19 1 0 -2.948833 -0.124009 -1.930835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437204 2.831671 0.000000 4 C 1.457986 2.438475 1.346885 0.000000 5 H 1.088879 2.134458 3.392598 2.183404 0.000000 6 H 2.184503 3.394225 2.133540 1.088593 2.458397 7 H 3.441395 3.922329 1.090744 2.130067 4.304996 8 H 2.131340 1.090479 3.922051 3.442835 2.495407 9 O 3.787138 3.908749 3.383155 3.522827 4.391238 10 O 4.286699 3.638930 4.742843 4.814869 4.839850 11 S 3.493196 3.279456 3.844343 3.783447 4.019262 12 C 2.874947 2.525999 1.473725 2.470228 3.962353 13 C 2.469890 1.473597 2.526281 2.876050 3.471338 14 C 3.675043 2.441646 3.779851 4.218558 4.573266 15 H 4.045341 2.703169 4.663720 4.879006 4.766336 16 H 4.600577 3.452382 4.219121 4.919135 5.560751 17 C 4.217244 3.779109 2.442047 3.675256 5.303774 18 H 4.917919 4.218418 3.452640 4.600814 6.001295 19 H 4.876087 4.661883 2.701921 4.043589 5.934636 6 7 8 9 10 6 H 0.000000 7 H 2.492590 0.000000 8 H 4.307288 5.012642 0.000000 9 O 4.004584 3.771224 4.588060 0.000000 10 O 5.615910 5.501893 3.732759 2.627795 0.000000 11 S 4.441430 4.536046 3.673402 1.406639 1.407027 12 C 3.471079 2.188015 3.497653 3.515225 4.125532 13 C 3.963207 3.498663 2.186836 3.820226 3.520422 14 C 5.304848 4.657842 2.636154 4.647886 3.637749 15 H 5.937616 5.613769 2.436950 5.250378 3.765308 16 H 6.002108 4.923106 3.716697 5.075420 4.112648 17 C 4.572785 2.638268 4.656065 4.088337 4.679834 18 H 5.560273 3.718525 4.921174 4.664134 4.740231 19 H 4.763651 2.437539 5.611129 4.408815 5.438906 11 12 13 14 15 11 S 0.000000 12 C 3.645415 0.000000 13 C 3.375513 1.487041 0.000000 14 C 3.989103 2.485934 1.343468 0.000000 15 H 4.344102 3.486885 2.137906 1.080368 0.000000 16 H 4.566885 2.770789 2.141011 1.080574 1.800674 17 C 4.382771 1.343439 2.485423 2.942072 4.021961 18 H 4.759200 2.141124 2.770482 2.700682 3.722712 19 H 4.993010 2.136749 3.485773 4.022125 5.102071 16 17 18 19 16 H 0.000000 17 C 2.700390 0.000000 18 H 2.083736 1.080279 0.000000 19 H 3.723244 1.080211 1.800941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017778 0.8040112 0.7330402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3362562648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664648271E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305406 -0.000052647 0.000245964 2 6 -0.000306195 -0.000043814 0.000237246 3 6 -0.000121404 -0.000034335 0.000112269 4 6 -0.000206667 -0.000034480 0.000174258 5 1 -0.000033887 -0.000003961 0.000023777 6 1 -0.000017354 -0.000002675 0.000015020 7 1 -0.000003692 -0.000001545 0.000006827 8 1 -0.000033609 -0.000005170 0.000023199 9 8 0.000539088 0.000151804 -0.000480800 10 8 0.000237202 0.000026829 -0.000102869 11 16 0.000814010 0.000137860 -0.000695979 12 6 -0.000129908 -0.000032268 0.000106910 13 6 -0.000184157 -0.000033504 0.000146597 14 6 -0.000125981 -0.000026032 0.000083888 15 1 -0.000014710 -0.000002227 0.000008686 16 1 0.000000580 -0.000004042 0.000003411 17 6 -0.000094636 -0.000034322 0.000079654 18 1 -0.000008884 -0.000003040 0.000006814 19 1 -0.000004391 -0.000002428 0.000005129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814010 RMS 0.000201754 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004661833 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28832 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018438 -1.324456 1.777927 2 6 0 -0.186876 0.011398 1.822992 3 6 0 -1.487290 -1.543069 -0.154630 4 6 0 -0.692155 -2.125745 0.763142 5 1 0 0.614470 -1.850799 2.490679 6 1 0 -0.523242 -3.201028 0.780104 7 1 0 -1.992076 -2.128356 -0.924274 8 1 0 0.304154 0.623552 2.580134 9 8 0 1.430904 -0.693311 -1.699453 10 8 0 2.036331 1.616243 -0.601338 11 16 0 1.896752 0.223099 -0.739505 12 6 0 -1.712154 -0.087008 -0.188150 13 6 0 -1.054423 0.725358 0.869547 14 6 0 -1.225506 2.053411 0.978686 15 1 0 -0.745102 2.654837 1.736754 16 1 0 -1.849768 2.634221 0.314915 17 6 0 -2.474134 0.455318 -1.152573 18 1 0 -2.670232 1.514191 -1.238213 19 1 0 -2.950931 -0.125224 -1.928767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437231 2.831683 0.000000 4 C 1.457995 2.438436 1.346869 0.000000 5 H 1.088863 2.134417 3.392602 2.183403 0.000000 6 H 2.184491 3.394177 2.133529 1.088601 2.458369 7 H 3.441423 3.922341 1.090744 2.130064 4.305000 8 H 2.131276 1.090462 3.922046 3.442779 2.495338 9 O 3.819831 3.939726 3.409461 3.552974 4.423071 10 O 4.304729 3.659993 4.753599 4.827932 4.858255 11 S 3.521412 3.309488 3.861757 3.804926 4.047146 12 C 2.874963 2.526033 1.473703 2.470183 3.962355 13 C 2.469850 1.473579 2.526276 2.875995 3.471290 14 C 3.675022 2.441603 3.779894 4.218562 4.573236 15 H 4.045307 2.703113 4.663752 4.879005 4.766297 16 H 4.600576 3.452348 4.219196 4.919172 5.560739 17 C 4.217331 3.779233 2.441988 3.675228 5.303861 18 H 4.918032 4.218581 3.452585 4.600799 6.001422 19 H 4.876193 4.662012 2.701868 4.043578 5.934744 6 7 8 9 10 6 H 0.000000 7 H 2.492590 0.000000 8 H 4.307215 5.012638 0.000000 9 O 4.031816 3.791708 4.617202 0.000000 10 O 5.627247 5.509480 3.756014 2.628010 0.000000 11 S 4.459847 4.548238 3.703611 1.406529 1.406920 12 C 3.471044 2.187998 3.497683 3.539838 4.137986 13 C 3.963163 3.498666 2.186825 3.845677 3.536939 14 C 5.304879 4.657903 2.636094 4.666200 3.650640 15 H 5.937639 5.613817 2.436872 5.268075 3.779116 16 H 6.002183 4.923208 3.716636 5.088512 4.120384 17 C 4.572755 2.638157 4.656209 4.107036 4.689979 18 H 5.560258 3.718414 4.921380 4.680291 4.750554 19 H 4.763635 2.437405 5.611276 4.424452 5.446793 11 12 13 14 15 11 S 0.000000 12 C 3.663927 0.000000 13 C 3.398639 1.487034 0.000000 14 C 4.006335 2.485905 1.343468 0.000000 15 H 4.361720 3.486855 2.137900 1.080356 0.000000 16 H 4.578398 2.770758 2.141016 1.080572 1.800650 17 C 4.396499 1.343445 2.485452 2.941978 4.021896 18 H 4.772104 2.141118 2.770514 2.700488 3.722584 19 H 5.003569 2.136768 3.485798 4.022042 5.102006 16 17 18 19 16 H 0.000000 17 C 2.700180 0.000000 18 H 2.083228 1.080278 0.000000 19 H 3.723064 1.080204 1.800927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000867 0.7961120 0.7271943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8996369967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703148874E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291791 -0.000049094 0.000236019 2 6 -0.000297099 -0.000039795 0.000230814 3 6 -0.000096248 -0.000029852 0.000097328 4 6 -0.000182934 -0.000028054 0.000158944 5 1 -0.000033402 -0.000003489 0.000022473 6 1 -0.000014649 -0.000002060 0.000013399 7 1 -0.000000384 -0.000000547 0.000005791 8 1 -0.000033948 -0.000005330 0.000022277 9 8 0.000497245 0.000142640 -0.000451921 10 8 0.000226001 0.000019804 -0.000103350 11 16 0.000746452 0.000120772 -0.000651784 12 6 -0.000115942 -0.000028848 0.000099472 13 6 -0.000172850 -0.000030062 0.000141026 14 6 -0.000116508 -0.000023254 0.000078835 15 1 -0.000014257 -0.000002056 0.000008165 16 1 0.000002027 -0.000004337 0.000003546 17 6 -0.000088914 -0.000031404 0.000076940 18 1 -0.000009164 -0.000003002 0.000007096 19 1 -0.000003635 -0.000002033 0.000004929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746452 RMS 0.000187800 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 18 Maximum DWI gradient std dev = 0.005554403 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59342 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030379 -1.326237 1.787857 2 6 0 -0.199151 0.009542 1.832852 3 6 0 -1.491061 -1.544092 -0.151002 4 6 0 -0.699365 -2.127036 0.769549 5 1 0 0.599184 -1.852914 2.503297 6 1 0 -0.530099 -3.202272 0.786491 7 1 0 -1.992606 -2.129082 -0.922989 8 1 0 0.288513 0.621331 2.592439 9 8 0 1.445985 -0.689165 -1.713546 10 8 0 2.043424 1.617445 -0.604498 11 16 0 1.908076 0.224674 -0.749480 12 6 0 -1.716790 -0.088177 -0.184139 13 6 0 -1.061589 0.724055 0.875221 14 6 0 -1.230201 2.052618 0.981975 15 1 0 -0.751717 2.653936 1.741327 16 1 0 -1.850361 2.633976 0.314850 17 6 0 -2.477793 0.454054 -1.149396 18 1 0 -2.674888 1.512781 -1.234542 19 1 0 -2.952848 -0.126405 -1.926710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437257 2.831693 0.000000 4 C 1.458002 2.438399 1.346855 0.000000 5 H 1.088849 2.134379 3.392609 2.183404 0.000000 6 H 2.184481 3.394134 2.133518 1.088610 2.458347 7 H 3.441450 3.922353 1.090745 2.130061 4.305006 8 H 2.131212 1.090447 3.922041 3.442724 2.495265 9 O 3.852964 3.971348 3.434921 3.582703 4.455687 10 O 4.323111 3.681735 4.763776 4.840664 4.877254 11 S 3.549790 3.339929 3.878252 3.825799 4.075552 12 C 2.874985 2.526070 1.473683 2.470145 3.962365 13 C 2.469817 1.473562 2.526276 2.875950 3.471248 14 C 3.675008 2.441561 3.779949 4.218580 4.573210 15 H 4.045278 2.703059 4.663795 4.879015 4.766259 16 H 4.600585 3.452316 4.219286 4.919226 5.560733 17 C 4.217432 3.779366 2.441930 3.675212 5.303966 18 H 4.918165 4.218757 3.452533 4.600798 6.001574 19 H 4.876313 4.662149 2.701814 4.043578 5.934873 6 7 8 9 10 6 H 0.000000 7 H 2.492586 0.000000 8 H 4.307146 5.012635 0.000000 9 O 4.058424 3.810807 4.647434 0.000000 10 O 5.638044 5.516107 3.780524 2.628187 0.000000 11 S 4.477484 4.559122 3.734801 1.406433 1.406822 12 C 3.471015 2.187983 3.497717 3.564185 4.150308 13 C 3.963129 3.498677 2.186816 3.871283 3.553705 14 C 5.304925 4.657979 2.636033 4.684568 3.663727 15 H 5.937676 5.613880 2.436792 5.286054 3.793419 16 H 6.002277 4.923333 3.716576 5.101329 4.127966 17 C 4.572734 2.638041 4.656368 4.125682 4.700191 18 H 5.560254 3.718298 4.921607 4.696765 4.761342 19 H 4.763625 2.437260 5.611438 4.439805 5.454539 11 12 13 14 15 11 S 0.000000 12 C 3.682002 0.000000 13 C 3.421687 1.487028 0.000000 14 C 4.023444 2.485879 1.343468 0.000000 15 H 4.379490 3.486828 2.137897 1.080345 0.000000 16 H 4.589486 2.770731 2.141023 1.080570 1.800626 17 C 4.410034 1.343452 2.485480 2.941876 4.021828 18 H 4.785192 2.141114 2.770546 2.700276 3.722448 19 H 5.013752 2.136786 3.485823 4.021953 5.101938 16 17 18 19 16 H 0.000000 17 C 2.699953 0.000000 18 H 2.082676 1.080277 0.000000 19 H 3.722872 1.080198 1.800914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984015 0.7883559 0.7214413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4683400222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673790513E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278494 -0.000045962 0.000225645 2 6 -0.000287459 -0.000036013 0.000223546 3 6 -0.000073960 -0.000025879 0.000084332 4 6 -0.000161377 -0.000022063 0.000145165 5 1 -0.000032913 -0.000003036 0.000021020 6 1 -0.000012224 -0.000001419 0.000012007 7 1 0.000002603 0.000000502 0.000005172 8 1 -0.000034181 -0.000005567 0.000021071 9 8 0.000460481 0.000134532 -0.000425245 10 8 0.000215813 0.000013954 -0.000103037 11 16 0.000679810 0.000104593 -0.000609058 12 6 -0.000103116 -0.000025859 0.000092555 13 6 -0.000161758 -0.000026909 0.000135421 14 6 -0.000107263 -0.000020804 0.000073829 15 1 -0.000013776 -0.000001910 0.000007586 16 1 0.000003415 -0.000004697 0.000003785 17 6 -0.000083342 -0.000028733 0.000074142 18 1 -0.000009314 -0.000003085 0.000007290 19 1 -0.000002946 -0.000001646 0.000004769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679810 RMS 0.000174591 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006750443 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89852 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042528 -1.327979 1.798053 2 6 0 -0.211818 0.007701 1.843082 3 6 0 -1.494177 -1.544996 -0.147702 4 6 0 -0.706155 -2.128220 0.775800 5 1 0 0.583405 -1.855010 2.516390 6 1 0 -0.536252 -3.203368 0.792531 7 1 0 -1.991981 -2.129634 -0.922376 8 1 0 0.272036 0.619075 2.605415 9 8 0 1.460940 -0.685013 -1.727785 10 8 0 2.050676 1.618481 -0.607863 11 16 0 1.919084 0.226141 -0.759422 12 6 0 -1.721211 -0.089286 -0.180168 13 6 0 -1.068784 0.722798 0.881008 14 6 0 -1.234807 2.051886 0.985279 15 1 0 -0.758430 2.653083 1.746035 16 1 0 -1.850564 2.633819 0.314587 17 6 0 -2.481451 0.452807 -1.146114 18 1 0 -2.679921 1.511337 -1.230517 19 1 0 -2.954587 -0.127557 -1.924661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.437282 2.831702 0.000000 4 C 1.458008 2.438364 1.346843 0.000000 5 H 1.088836 2.134343 3.392617 2.183406 0.000000 6 H 2.184473 3.394095 2.133508 1.088618 2.458331 7 H 3.441475 3.922364 1.090747 2.130060 4.305014 8 H 2.131151 1.090433 3.922036 3.442671 2.495191 9 O 3.886560 4.003631 3.459616 3.612075 4.489096 10 O 4.341838 3.704136 4.773396 4.853082 4.896834 11 S 3.578251 3.370680 3.893774 3.846011 4.104409 12 C 2.875012 2.526107 1.473665 2.470115 3.962381 13 C 2.469789 1.473547 2.526281 2.875913 3.471210 14 C 3.674999 2.441521 3.780011 4.218607 4.573187 15 H 4.045254 2.703007 4.663843 4.879032 4.766223 16 H 4.600599 3.452286 4.219386 4.919290 5.560731 17 C 4.217542 3.779504 2.441875 3.675205 5.304084 18 H 4.918312 4.218942 3.452484 4.600808 6.001742 19 H 4.876443 4.662292 2.701761 4.043587 5.935016 6 7 8 9 10 6 H 0.000000 7 H 2.492581 0.000000 8 H 4.307081 5.012633 0.000000 9 O 4.084468 3.828612 4.678756 0.000000 10 O 5.648320 5.521807 3.806248 2.628326 0.000000 11 S 4.494303 4.568660 3.766868 1.406351 1.406733 12 C 3.470991 2.187969 3.497754 3.588327 4.162514 13 C 3.963104 3.498694 2.186810 3.897080 3.570716 14 C 5.304981 4.658065 2.635975 4.703018 3.677001 15 H 5.937723 5.613951 2.436715 5.304330 3.808190 16 H 6.002383 4.923471 3.716519 5.113901 4.135395 17 C 4.572719 2.637923 4.656534 4.144323 4.710486 18 H 5.560259 3.718182 4.921845 4.713593 4.772602 19 H 4.763622 2.437109 5.611608 4.454929 5.462166 11 12 13 14 15 11 S 0.000000 12 C 3.699564 0.000000 13 C 3.444566 1.487023 0.000000 14 C 4.040341 2.485855 1.343470 0.000000 15 H 4.397323 3.486803 2.137894 1.080334 0.000000 16 H 4.600071 2.770707 2.141031 1.080570 1.800603 17 C 4.423303 1.343459 2.485508 2.941771 4.021759 18 H 4.798386 2.141110 2.770577 2.700056 3.722308 19 H 5.023500 2.136805 3.485848 4.021861 5.101869 16 17 18 19 16 H 0.000000 17 C 2.699719 0.000000 18 H 2.082102 1.080278 0.000000 19 H 3.722673 1.080192 1.800902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967299 0.7807481 0.7157849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0425401208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580755828E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265422 -0.000043203 0.000214825 2 6 -0.000277282 -0.000032456 0.000215485 3 6 -0.000054318 -0.000022370 0.000073090 4 6 -0.000141814 -0.000016479 0.000132748 5 1 -0.000032407 -0.000002606 0.000019429 6 1 -0.000010051 -0.000000757 0.000010820 7 1 0.000005284 0.000001592 0.000004908 8 1 -0.000034299 -0.000005870 0.000019603 9 8 0.000428040 0.000127420 -0.000400232 10 8 0.000206505 0.000009192 -0.000102056 11 16 0.000614354 0.000089230 -0.000567732 12 6 -0.000091344 -0.000023257 0.000086078 13 6 -0.000150883 -0.000024021 0.000129782 14 6 -0.000098245 -0.000018663 0.000068867 15 1 -0.000013268 -0.000001790 0.000006961 16 1 0.000004742 -0.000005113 0.000004115 17 6 -0.000077931 -0.000026303 0.000071264 18 1 -0.000009340 -0.000003277 0.000007400 19 1 -0.000002321 -0.000001269 0.000004646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614354 RMS 0.000162058 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008285409 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20362 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054870 -1.329682 1.808497 2 6 0 -0.224854 0.005876 1.853654 3 6 0 -1.496652 -1.545781 -0.144713 4 6 0 -0.712530 -2.129301 0.781902 5 1 0 0.567154 -1.857091 2.529928 6 1 0 -0.541715 -3.204318 0.798245 7 1 0 -1.990232 -2.130014 -0.922394 8 1 0 0.254755 0.616787 2.619018 9 8 0 1.475823 -0.680849 -1.742195 10 8 0 2.058107 1.619356 -0.611426 11 16 0 1.929709 0.227499 -0.769302 12 6 0 -1.725416 -0.090338 -0.176237 13 6 0 -1.075994 0.721587 0.886897 14 6 0 -1.239302 2.051213 0.988589 15 1 0 -0.765211 2.652278 1.750861 16 1 0 -1.850359 2.633746 0.314130 17 6 0 -2.485101 0.451573 -1.142732 18 1 0 -2.685314 1.509852 -1.226155 19 1 0 -2.956151 -0.128683 -1.922615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437307 2.831710 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 H 1.088824 2.134308 3.392626 2.183411 0.000000 6 H 2.184466 3.394060 2.133499 1.088626 2.458321 7 H 3.441500 3.922376 1.090751 2.130059 4.305025 8 H 2.131092 1.090421 3.922032 3.442620 2.495116 9 O 3.920641 4.036586 3.483628 3.641149 4.523301 10 O 4.360909 3.727177 4.782491 4.865205 4.916983 11 S 3.606719 3.401641 3.908271 3.865510 4.133641 12 C 2.875043 2.526144 1.473650 2.470089 3.962402 13 C 2.469766 1.473533 2.526288 2.875881 3.471177 14 C 3.674994 2.441484 3.780076 4.218638 4.573167 15 H 4.045233 2.702960 4.663894 4.879052 4.766188 16 H 4.600617 3.452260 4.219490 4.919358 5.560733 17 C 4.217658 3.779641 2.441822 3.675205 5.304207 18 H 4.918466 4.219127 3.452439 4.600827 6.001918 19 H 4.876580 4.662435 2.701711 4.043603 5.935168 6 7 8 9 10 6 H 0.000000 7 H 2.492575 0.000000 8 H 4.307021 5.012633 0.000000 9 O 4.110011 3.845216 4.711162 0.000000 10 O 5.658098 5.526619 3.833144 2.628428 0.000000 11 S 4.510268 4.576815 3.799702 1.406282 1.406654 12 C 3.470971 2.187957 3.497793 3.612321 4.174624 13 C 3.963086 3.498713 2.186806 3.923101 3.587972 14 C 5.305042 4.658155 2.635922 4.721573 3.690454 15 H 5.937773 5.614026 2.436647 5.322914 3.823408 16 H 6.002492 4.923613 3.716469 5.126256 4.142674 17 C 4.572710 2.637808 4.656701 4.163010 4.720883 18 H 5.560271 3.718069 4.922086 4.730807 4.784342 19 H 4.763624 2.436959 5.611780 4.469881 5.469702 11 12 13 14 15 11 S 0.000000 12 C 3.716542 0.000000 13 C 3.467184 1.487019 0.000000 14 C 4.056938 2.485833 1.343471 0.000000 15 H 4.415129 3.486781 2.137893 1.080324 0.000000 16 H 4.610072 2.770687 2.141041 1.080570 1.800579 17 C 4.436237 1.343465 2.485534 2.941665 4.021691 18 H 4.811609 2.141107 2.770607 2.699836 3.722171 19 H 5.032755 2.136823 3.485873 4.021769 5.101802 16 17 18 19 16 H 0.000000 17 C 2.699486 0.000000 18 H 2.081529 1.080278 0.000000 19 H 3.722475 1.080187 1.800891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950806 0.7732931 0.7102283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6223971115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427680195E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252531 -0.000040794 0.000203586 2 6 -0.000266655 -0.000029122 0.000206737 3 6 -0.000037104 -0.000019266 0.000063403 4 6 -0.000124074 -0.000011277 0.000121530 5 1 -0.000031877 -0.000002192 0.000017713 6 1 -0.000008108 -0.000000077 0.000009809 7 1 0.000007677 0.000002709 0.000004975 8 1 -0.000034307 -0.000006231 0.000017901 9 8 0.000399261 0.000121249 -0.000376399 10 8 0.000197952 0.000005396 -0.000100506 11 16 0.000550437 0.000074645 -0.000527920 12 6 -0.000080566 -0.000021011 0.000080004 13 6 -0.000140229 -0.000021377 0.000124107 14 6 -0.000089461 -0.000016817 0.000063946 15 1 -0.000012738 -0.000001691 0.000006298 16 1 0.000006006 -0.000005581 0.000004525 17 6 -0.000072669 -0.000024095 0.000068303 18 1 -0.000009255 -0.000003566 0.000007437 19 1 -0.000001759 -0.000000902 0.000004551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550437 RMS 0.000150166 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010190274 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50873 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067392 -1.331348 1.819169 2 6 0 -0.238239 0.004066 1.864541 3 6 0 -1.498499 -1.546451 -0.142015 4 6 0 -0.718495 -2.130280 0.787863 5 1 0 0.550453 -1.859159 2.543875 6 1 0 -0.546502 -3.205126 0.803650 7 1 0 -1.987392 -2.130224 -0.923001 8 1 0 0.236702 0.614465 2.633203 9 8 0 1.490688 -0.676669 -1.756796 10 8 0 2.065741 1.620073 -0.615183 11 16 0 1.939889 0.228753 -0.779094 12 6 0 -1.729403 -0.091335 -0.172346 13 6 0 -1.083203 0.720421 0.892875 14 6 0 -1.243665 2.050597 0.991894 15 1 0 -0.772026 2.651519 1.755784 16 1 0 -1.849731 2.633753 0.313482 17 6 0 -2.488736 0.450347 -1.139253 18 1 0 -2.691046 1.508324 -1.221474 19 1 0 -2.957544 -0.129790 -1.920569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437330 2.831718 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 1.088813 2.134276 3.392638 2.183418 0.000000 6 H 2.184461 3.394028 2.133490 1.088635 2.458316 7 H 3.441526 3.922387 1.090755 2.130059 4.305039 8 H 2.131036 1.090411 3.922029 3.442572 2.495042 9 O 3.955218 4.070218 3.507033 3.669981 4.558300 10 O 4.380321 3.750844 4.791093 4.877054 4.937691 11 S 3.635115 3.432715 3.921700 3.884249 4.163176 12 C 2.875074 2.526180 1.473636 2.470068 3.962424 13 C 2.469747 1.473521 2.526297 2.875853 3.471147 14 C 3.674990 2.441451 3.780138 4.218668 4.573149 15 H 4.045214 2.702918 4.663942 4.879071 4.766157 16 H 4.600637 3.452238 4.219591 4.919425 5.560737 17 C 4.217773 3.779773 2.441774 3.675209 5.304330 18 H 4.918619 4.219306 3.452398 4.600850 6.002092 19 H 4.876717 4.662574 2.701666 4.043625 5.935320 6 7 8 9 10 6 H 0.000000 7 H 2.492569 0.000000 8 H 4.306965 5.012634 0.000000 9 O 4.135109 3.860710 4.744639 0.000000 10 O 5.667402 5.530585 3.861171 2.628496 0.000000 11 S 4.525345 4.583559 3.833196 1.406226 1.406583 12 C 3.470954 2.187947 3.497832 3.636219 4.186662 13 C 3.963070 3.498734 2.186806 3.949371 3.605476 14 C 5.305101 4.658242 2.635878 4.740249 3.704081 15 H 5.937820 5.614096 2.436593 5.341810 3.839048 16 H 6.002598 4.923750 3.716428 5.138418 4.149806 17 C 4.572705 2.637700 4.656863 4.181787 4.731403 18 H 5.560288 3.717962 4.922319 4.748438 4.796572 19 H 4.763632 2.436817 5.611948 4.484715 5.477176 11 12 13 14 15 11 S 0.000000 12 C 3.732868 0.000000 13 C 3.489456 1.487016 0.000000 14 C 4.073147 2.485813 1.343473 0.000000 15 H 4.432819 3.486761 2.137893 1.080314 0.000000 16 H 4.619412 2.770670 2.141052 1.080570 1.800556 17 C 4.448768 1.343471 2.485560 2.941563 4.021628 18 H 4.824786 2.141105 2.770635 2.699625 3.722043 19 H 5.041465 2.136842 3.485897 4.021680 5.101739 16 17 18 19 16 H 0.000000 17 C 2.699264 0.000000 18 H 2.080983 1.080279 0.000000 19 H 3.722284 1.080182 1.800880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934625 0.7659947 0.7047739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2080769829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217839141E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239846 -0.000038707 0.000192015 2 6 -0.000255661 -0.000025997 0.000197409 3 6 -0.000022107 -0.000016529 0.000055092 4 6 -0.000107996 -0.000006437 0.000111386 5 1 -0.000031321 -0.000001801 0.000015893 6 1 -0.000006378 0.000000613 0.000008960 7 1 0.000009794 0.000003842 0.000005318 8 1 -0.000034217 -0.000006642 0.000015999 9 8 0.000373547 0.000115975 -0.000353343 10 8 0.000190013 0.000002427 -0.000098482 11 16 0.000488525 0.000060830 -0.000489826 12 6 -0.000070706 -0.000019082 0.000074282 13 6 -0.000129832 -0.000018952 0.000118434 14 6 -0.000080935 -0.000015258 0.000059082 15 1 -0.000012185 -0.000001611 0.000005601 16 1 0.000007207 -0.000006095 0.000005007 17 6 -0.000067571 -0.000022087 0.000065286 18 1 -0.000009076 -0.000003939 0.000007410 19 1 -0.000001253 -0.000000550 0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489826 RMS 0.000138912 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012502457 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81383 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080078 -1.332981 1.830047 2 6 0 -0.251951 0.002267 1.875716 3 6 0 -1.499732 -1.547008 -0.139589 4 6 0 -0.724055 -2.131158 0.793687 5 1 0 0.533322 -1.861217 2.558195 6 1 0 -0.550627 -3.205793 0.808767 7 1 0 -1.983494 -2.130267 -0.924153 8 1 0 0.217909 0.612107 2.647924 9 8 0 1.505579 -0.672466 -1.771601 10 8 0 2.073601 1.620639 -0.619129 11 16 0 1.949565 0.229905 -0.788773 12 6 0 -1.733171 -0.092279 -0.168495 13 6 0 -1.090397 0.719297 0.898930 14 6 0 -1.247872 2.050035 0.995185 15 1 0 -0.778841 2.650806 1.760785 16 1 0 -1.848661 2.633836 0.312643 17 6 0 -2.492351 0.449125 -1.135684 18 1 0 -2.697096 1.506744 -1.216493 19 1 0 -2.958770 -0.130883 -1.918519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437353 2.831725 0.000000 4 C 1.458024 2.438273 1.346815 0.000000 5 H 1.088804 2.134246 3.392651 2.183427 0.000000 6 H 2.184457 3.394000 2.133483 1.088644 2.458318 7 H 3.441551 3.922398 1.090760 2.130062 4.305055 8 H 2.130982 1.090403 3.922027 3.442527 2.494969 9 O 3.990295 4.104522 3.529898 3.698615 4.594077 10 O 4.400075 3.775126 4.799235 4.888651 4.958948 11 S 3.663370 3.463812 3.934020 3.902185 4.192938 12 C 2.875104 2.526212 1.473623 2.470048 3.962445 13 C 2.469730 1.473510 2.526305 2.875827 3.471121 14 C 3.674987 2.441422 3.780194 4.218692 4.573133 15 H 4.045197 2.702883 4.663984 4.879084 4.766129 16 H 4.600655 3.452221 4.219682 4.919482 5.560742 17 C 4.217881 3.779895 2.441730 3.675215 5.304444 18 H 4.918763 4.219472 3.452362 4.600875 6.002253 19 H 4.876849 4.662705 2.701628 4.043651 5.935464 6 7 8 9 10 6 H 0.000000 7 H 2.492565 0.000000 8 H 4.306913 5.012636 0.000000 9 O 4.159811 3.875176 4.779165 0.000000 10 O 5.676258 5.533747 3.890291 2.628529 0.000000 11 S 4.539506 4.588866 3.867247 1.406182 1.406522 12 C 3.470940 2.187939 3.497869 3.660064 4.198651 13 C 3.963056 3.498753 2.186809 3.975906 3.623231 14 C 5.305151 4.658317 2.635848 4.759056 3.717873 15 H 5.937859 5.614155 2.436559 5.361013 3.855083 16 H 6.002691 4.923872 3.716400 5.150400 4.156790 17 C 4.572703 2.637602 4.657012 4.200691 4.742066 18 H 5.560307 3.717867 4.922535 4.766506 4.809301 19 H 4.763645 2.436691 5.612105 4.499479 5.484615 11 12 13 14 15 11 S 0.000000 12 C 3.748478 0.000000 13 C 3.511298 1.487014 0.000000 14 C 4.088885 2.485795 1.343475 0.000000 15 H 4.450304 3.486743 2.137893 1.080305 0.000000 16 H 4.628014 2.770656 2.141064 1.080571 1.800533 17 C 4.460832 1.343476 2.485583 2.941470 4.021573 18 H 4.837843 2.141104 2.770663 2.699433 3.721931 19 H 5.049579 2.136860 3.485921 4.021598 5.101682 16 17 18 19 16 H 0.000000 17 C 2.699064 0.000000 18 H 2.080490 1.080281 0.000000 19 H 3.722109 1.080179 1.800871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918851 0.7588564 0.6994241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7997748730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954295818E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227398 -0.000036915 0.000180199 2 6 -0.000244447 -0.000023086 0.000187650 3 6 -0.000009121 -0.000014119 0.000047999 4 6 -0.000093457 -0.000001944 0.000102214 5 1 -0.000030743 -0.000001432 0.000013993 6 1 -0.000004843 0.000001311 0.000008249 7 1 0.000011656 0.000004983 0.000005894 8 1 -0.000034040 -0.000007100 0.000013928 9 8 0.000350387 0.000111541 -0.000330739 10 8 0.000182567 0.000000116 -0.000096062 11 16 0.000429099 0.000047842 -0.000453723 12 6 -0.000061720 -0.000017442 0.000068886 13 6 -0.000119728 -0.000016718 0.000112802 14 6 -0.000072688 -0.000013974 0.000054288 15 1 -0.000011619 -0.000001547 0.000004887 16 1 0.000008348 -0.000006654 0.000005555 17 6 -0.000062643 -0.000020270 0.000062233 18 1 -0.000008808 -0.000004383 0.000007325 19 1 -0.000000801 -0.000000211 0.000004420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453723 RMS 0.000128309 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015261159 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11893 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092916 -1.334583 1.841109 2 6 0 -0.265974 0.000477 1.887152 3 6 0 -1.500365 -1.547453 -0.137421 4 6 0 -0.729215 -2.131939 0.799380 5 1 0 0.515782 -1.863272 2.572853 6 1 0 -0.554101 -3.206321 0.813611 7 1 0 -1.978571 -2.130142 -0.925812 8 1 0 0.198403 0.609710 2.663137 9 8 0 1.520533 -0.668237 -1.786610 10 8 0 2.081708 1.621059 -0.623261 11 16 0 1.958683 0.230961 -0.798317 12 6 0 -1.736718 -0.093174 -0.164683 13 6 0 -1.097561 0.718214 0.905052 14 6 0 -1.251900 2.049524 0.998451 15 1 0 -0.785623 2.650135 1.765845 16 1 0 -1.847126 2.633990 0.311615 17 6 0 -2.495939 0.447903 -1.132030 18 1 0 -2.703445 1.505107 -1.211230 19 1 0 -2.959831 -0.131968 -1.916464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437377 2.831732 0.000000 4 C 1.458030 2.438246 1.346808 0.000000 5 H 1.088796 2.134219 3.392665 2.183439 0.000000 6 H 2.184456 3.393975 2.133477 1.088653 2.458325 7 H 3.441578 3.922410 1.090765 2.130066 4.305076 8 H 2.130932 1.090396 3.922026 3.442486 2.494899 9 O 4.025864 4.139483 3.552278 3.727082 4.630611 10 O 4.420173 3.800009 4.806949 4.900019 4.980746 11 S 3.691416 3.494849 3.945194 3.919277 4.222862 12 C 2.875131 2.526240 1.473612 2.470029 3.962462 13 C 2.469714 1.473501 2.526311 2.875799 3.471096 14 C 3.674982 2.441400 3.780236 4.218704 4.573119 15 H 4.045180 2.702857 4.664014 4.879085 4.766106 16 H 4.600670 3.452209 4.219756 4.919524 5.560746 17 C 4.217977 3.780000 2.441692 3.675220 5.304541 18 H 4.918889 4.219615 3.452331 4.600896 6.002390 19 H 4.876969 4.662821 2.701598 4.043679 5.935593 6 7 8 9 10 6 H 0.000000 7 H 2.492564 0.000000 8 H 4.306867 5.012640 0.000000 9 O 4.184153 3.888685 4.814710 0.000000 10 O 5.684689 5.536146 3.920470 2.628530 0.000000 11 S 4.552725 4.592715 3.901757 1.406149 1.406468 12 C 3.470927 2.187933 3.497900 3.683888 4.210613 13 C 3.963041 3.498768 2.186815 4.002713 3.641239 14 C 5.305187 4.658374 2.635835 4.777989 3.731820 15 H 5.937882 5.614196 2.436550 5.380510 3.871487 16 H 6.002762 4.923967 3.716390 5.162207 4.163623 17 C 4.572703 2.637520 4.657140 4.219750 4.752893 18 H 5.560326 3.717787 4.922721 4.785027 4.822535 19 H 4.763664 2.436587 5.612243 4.514212 5.492048 11 12 13 14 15 11 S 0.000000 12 C 3.763316 0.000000 13 C 3.532636 1.487013 0.000000 14 C 4.104071 2.485777 1.343477 0.000000 15 H 4.467499 3.486727 2.137893 1.080297 0.000000 16 H 4.635804 2.770644 2.141077 1.080573 1.800509 17 C 4.472369 1.343481 2.485605 2.941390 4.021528 18 H 4.850710 2.141104 2.770689 2.699271 3.721842 19 H 5.057049 2.136877 3.485945 4.021525 5.101635 16 17 18 19 16 H 0.000000 17 C 2.698897 0.000000 18 H 2.080076 1.080283 0.000000 19 H 3.721958 1.080177 1.800862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903581 0.7518814 0.6941811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3977248389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640004049E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215263 -0.000035404 0.000168265 2 6 -0.000233147 -0.000020379 0.000177602 3 6 0.000002049 -0.000012000 0.000041970 4 6 -0.000080345 0.000002224 0.000093928 5 1 -0.000030150 -0.000001084 0.000012032 6 1 -0.000003482 0.000002011 0.000007661 7 1 0.000013283 0.000006123 0.000006664 8 1 -0.000033792 -0.000007598 0.000011718 9 8 0.000329324 0.000107875 -0.000308343 10 8 0.000175488 -0.000001713 -0.000093323 11 16 0.000372678 0.000035769 -0.000419893 12 6 -0.000053546 -0.000016062 0.000063803 13 6 -0.000109968 -0.000014664 0.000107265 14 6 -0.000064755 -0.000012955 0.000049592 15 1 -0.000011044 -0.000001497 0.000004162 16 1 0.000009435 -0.000007255 0.000006161 17 6 -0.000057901 -0.000018619 0.000059163 18 1 -0.000008469 -0.000004887 0.000007197 19 1 -0.000000396 0.000000115 0.000004376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419893 RMS 0.000118382 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018510806 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42403 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105894 -1.336158 1.852333 2 6 0 -0.280288 -0.001308 1.898825 3 6 0 -1.500411 -1.547789 -0.135493 4 6 0 -0.733979 -2.132625 0.804945 5 1 0 0.497852 -1.865330 2.587813 6 1 0 -0.556936 -3.206713 0.818198 7 1 0 -1.972652 -2.129850 -0.927941 8 1 0 0.178210 0.607269 2.678801 9 8 0 1.535576 -0.663980 -1.801817 10 8 0 2.090080 1.621341 -0.627573 11 16 0 1.967198 0.231925 -0.807710 12 6 0 -1.740043 -0.094022 -0.160913 13 6 0 -1.104682 0.717169 0.911229 14 6 0 -1.255724 2.049062 1.001681 15 1 0 -0.792335 2.649506 1.770942 16 1 0 -1.845104 2.634210 0.310397 17 6 0 -2.499493 0.446675 -1.128297 18 1 0 -2.710074 1.503406 -1.205703 19 1 0 -2.960730 -0.133051 -1.914401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831740 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 1.088789 2.134194 3.392680 2.183454 0.000000 6 H 2.184456 3.393952 2.133472 1.088662 2.458337 7 H 3.441607 3.922422 1.090771 2.130074 4.305100 8 H 2.130886 1.090390 3.922027 3.442448 2.494834 9 O 4.061903 4.175074 3.574208 3.755397 4.667864 10 O 4.440613 3.825483 4.814265 4.911179 5.003076 11 S 3.719197 3.525752 3.955195 3.935494 4.252885 12 C 2.875153 2.526262 1.473603 2.470009 3.962473 13 C 2.469698 1.473493 2.526314 2.875768 3.471073 14 C 3.674974 2.441385 3.780260 4.218700 4.573107 15 H 4.045163 2.702842 4.664027 4.879070 4.766089 16 H 4.600679 3.452204 4.219804 4.919542 5.560749 17 C 4.218053 3.780083 2.441661 3.675221 5.304612 18 H 4.918990 4.219729 3.452307 4.600910 6.002493 19 H 4.877073 4.662919 2.701578 4.043706 5.935697 6 7 8 9 10 6 H 0.000000 7 H 2.492566 0.000000 8 H 4.306825 5.012646 0.000000 9 O 4.208156 3.901294 4.851232 0.000000 10 O 5.692720 5.537820 3.951671 2.628500 0.000000 11 S 4.564983 4.595091 3.936639 1.406127 1.406423 12 C 3.470914 2.187929 3.497925 3.707707 4.222568 13 C 3.963021 3.498777 2.186825 4.029783 3.659500 14 C 5.305200 4.658405 2.635843 4.797036 3.745907 15 H 5.937881 5.614211 2.436575 5.400274 3.888228 16 H 6.002801 4.924025 3.716400 5.173829 4.170296 17 C 4.572703 2.637458 4.657240 4.238981 4.763900 18 H 5.560342 3.717727 4.922867 4.804004 4.836281 19 H 4.763687 2.436515 5.612354 4.528943 5.499499 11 12 13 14 15 11 S 0.000000 12 C 3.777330 0.000000 13 C 3.553401 1.487012 0.000000 14 C 4.118629 2.485759 1.343478 0.000000 15 H 4.484324 3.486712 2.137894 1.080290 0.000000 16 H 4.642713 2.770636 2.141091 1.080574 1.800486 17 C 4.483327 1.343484 2.485625 2.941328 4.021497 18 H 4.863325 2.141103 2.770713 2.699151 3.721785 19 H 5.063837 2.136894 3.485968 4.021466 5.101598 16 17 18 19 16 H 0.000000 17 C 2.698773 0.000000 18 H 2.079771 1.080285 0.000000 19 H 3.721838 1.080176 1.800853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888915 0.7450731 0.6890470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0022088072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277864994E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203523 -0.000034161 0.000156323 2 6 -0.000221892 -0.000017869 0.000167402 3 6 0.000011586 -0.000010141 0.000036860 4 6 -0.000068554 0.000006087 0.000086465 5 1 -0.000029555 -0.000000761 0.000010033 6 1 -0.000002285 0.000002713 0.000007186 7 1 0.000014696 0.000007257 0.000007598 8 1 -0.000033492 -0.000008132 0.000009396 9 8 0.000309955 0.000104884 -0.000285995 10 8 0.000168666 -0.000003258 -0.000090327 11 16 0.000319756 0.000024753 -0.000388587 12 6 -0.000046132 -0.000014915 0.000059009 13 6 -0.000100588 -0.000012765 0.000101870 14 6 -0.000057168 -0.000012196 0.000045022 15 1 -0.000010468 -0.000001460 0.000003435 16 1 0.000010467 -0.000007900 0.000006824 17 6 -0.000053358 -0.000017121 0.000056112 18 1 -0.000008072 -0.000005441 0.000007030 19 1 -0.000000037 0.000000424 0.000004343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388587 RMS 0.000109153 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022295110 at pt 101 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72913 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119001 -1.337713 1.863700 2 6 0 -0.294880 -0.003094 1.910709 3 6 0 -1.499881 -1.548016 -0.133793 4 6 0 -0.738352 -2.133218 0.810386 5 1 0 0.479546 -1.867398 2.603040 6 1 0 -0.559145 -3.206970 0.822540 7 1 0 -1.965765 -2.129391 -0.930505 8 1 0 0.157354 0.604779 2.694875 9 8 0 1.550720 -0.659698 -1.817199 10 8 0 2.098729 1.621494 -0.632059 11 16 0 1.975072 0.232808 -0.816941 12 6 0 -1.743144 -0.094827 -0.157186 13 6 0 -1.111746 0.716159 0.917450 14 6 0 -1.259319 2.048644 1.004864 15 1 0 -0.798943 2.648912 1.776059 16 1 0 -1.842571 2.634493 0.308988 17 6 0 -2.503007 0.445436 -1.124491 18 1 0 -2.716962 1.501634 -1.199928 19 1 0 -2.961469 -0.134135 -1.912329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 1.088783 2.134172 3.392697 2.183471 0.000000 6 H 2.184459 3.393932 2.133469 1.088672 2.458355 7 H 3.441638 3.922435 1.090777 2.130084 4.305128 8 H 2.130844 1.090385 3.922029 3.442414 2.494775 9 O 4.098376 4.211255 3.595710 3.783558 4.705790 10 O 4.461395 3.851535 4.821209 4.922148 5.025932 11 S 3.746667 3.556460 3.964004 3.950816 4.282959 12 C 2.875167 2.526277 1.473595 2.469988 3.962475 13 C 2.469681 1.473486 2.526311 2.875732 3.471051 14 C 3.674961 2.441378 3.780260 4.218672 4.573096 15 H 4.045143 2.702840 4.664017 4.879034 4.766078 16 H 4.600678 3.452205 4.219819 4.919529 5.560749 17 C 4.218103 3.780139 2.441638 3.675216 5.304650 18 H 4.919056 4.219805 3.452289 4.600914 6.002550 19 H 4.877153 4.662992 2.701571 4.043730 5.935768 6 7 8 9 10 6 H 0.000000 7 H 2.492574 0.000000 8 H 4.306789 5.012654 0.000000 9 O 4.231826 3.913041 4.888678 0.000000 10 O 5.700370 5.538801 3.983860 2.628441 0.000000 11 S 4.576268 4.595985 3.971815 1.406114 1.406385 12 C 3.470901 2.187929 3.497941 3.731523 4.234532 13 C 3.962994 3.498777 2.186838 4.057094 3.678010 14 C 5.305183 4.658400 2.635877 4.816168 3.760115 15 H 5.937850 5.614192 2.436639 5.420270 3.905270 16 H 6.002800 4.924034 3.716436 5.185247 4.176792 17 C 4.572702 2.637422 4.657303 4.258388 4.775100 18 H 5.560352 3.717692 4.922959 4.823431 4.850538 19 H 4.763716 2.436483 5.612431 4.543690 5.506989 11 12 13 14 15 11 S 0.000000 12 C 3.790483 0.000000 13 C 3.573540 1.487012 0.000000 14 C 4.132495 2.485742 1.343478 0.000000 15 H 4.500708 3.486698 2.137894 1.080283 0.000000 16 H 4.648678 2.770630 2.141106 1.080576 1.800463 17 C 4.493661 1.343486 2.485643 2.941290 4.021484 18 H 4.875632 2.141103 2.770736 2.699083 3.721766 19 H 5.069908 2.136911 3.485989 4.021424 5.101576 16 17 18 19 16 H 0.000000 17 C 2.698704 0.000000 18 H 2.079604 1.080288 0.000000 19 H 3.721758 1.080175 1.800845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874952 0.7384343 0.6840236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6135505087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870743654E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192242 -0.000033168 0.000144484 2 6 -0.000210823 -0.000015549 0.000157180 3 6 0.000019670 -0.000008520 0.000032559 4 6 -0.000057999 0.000009662 0.000079759 5 1 -0.000028968 -0.000000459 0.000008012 6 1 -0.000001239 0.000003413 0.000006808 7 1 0.000015914 0.000008381 0.000008665 8 1 -0.000033154 -0.000008701 0.000006989 9 8 0.000291918 0.000102445 -0.000263616 10 8 0.000162000 -0.000004711 -0.000087135 11 16 0.000270777 0.000014967 -0.000359988 12 6 -0.000039441 -0.000013976 0.000054498 13 6 -0.000091629 -0.000011003 0.000096667 14 6 -0.000049967 -0.000011689 0.000040610 15 1 -0.000009899 -0.000001433 0.000002714 16 1 0.000011449 -0.000008587 0.000007541 17 6 -0.000049028 -0.000015755 0.000053103 18 1 -0.000007622 -0.000006037 0.000006834 19 1 0.000000282 0.000000723 0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359988 RMS 0.000100640 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026663768 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03423 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132229 -1.339253 1.875188 2 6 0 -0.309736 -0.004886 1.922782 3 6 0 -1.498787 -1.548137 -0.132309 4 6 0 -0.742340 -2.133721 0.815703 5 1 0 0.460877 -1.869487 2.618501 6 1 0 -0.560738 -3.207094 0.826651 7 1 0 -1.957935 -2.128762 -0.933474 8 1 0 0.135856 0.602230 2.711318 9 8 0 1.565967 -0.655394 -1.832724 10 8 0 2.107666 1.621526 -0.636711 11 16 0 1.982281 0.233621 -0.826005 12 6 0 -1.746021 -0.095592 -0.153504 13 6 0 -1.118740 0.715180 0.923703 14 6 0 -1.262661 2.048265 1.007990 15 1 0 -0.805413 2.648351 1.781179 16 1 0 -1.839502 2.634831 0.307388 17 6 0 -2.506473 0.444183 -1.120620 18 1 0 -2.724090 1.499786 -1.193922 19 1 0 -2.962050 -0.135226 -1.910249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458055 2.438178 1.346792 0.000000 5 H 1.088778 2.134152 3.392714 2.183491 0.000000 6 H 2.184464 3.393913 2.133467 1.088682 2.458378 7 H 3.441672 3.922449 1.090783 2.130098 4.305160 8 H 2.130807 1.090381 3.922034 3.442385 2.494722 9 O 4.135232 4.247969 3.616783 3.811548 4.744328 10 O 4.482519 3.878151 4.827804 4.932943 5.049306 11 S 3.773795 3.586929 3.971614 3.965234 4.313045 12 C 2.875171 2.526283 1.473588 2.469962 3.962464 13 C 2.469661 1.473480 2.526302 2.875688 3.471028 14 C 3.674940 2.441380 3.780230 4.218615 4.573085 15 H 4.045121 2.702853 4.663981 4.878969 4.766074 16 H 4.600665 3.452215 4.219791 4.919476 5.560743 17 C 4.218121 3.780160 2.441624 3.675201 5.304645 18 H 4.919077 4.219833 3.452278 4.600902 6.002548 19 H 4.877202 4.663034 2.701579 4.043750 5.935796 6 7 8 9 10 6 H 0.000000 7 H 2.492589 0.000000 8 H 4.306759 5.012663 0.000000 9 O 4.255152 3.923946 4.926982 0.000000 10 O 5.707660 5.539120 4.017001 2.628355 0.000000 11 S 4.586583 4.595401 4.007220 1.406111 1.406355 12 C 3.470886 2.187931 3.497945 3.755319 4.246515 13 C 3.962957 3.498766 2.186856 4.084607 3.696763 14 C 5.305128 4.658352 2.635942 4.835345 3.774420 15 H 5.937780 5.614130 2.436751 5.440447 3.922575 16 H 6.002746 4.923981 3.716501 5.196429 4.183090 17 C 4.572699 2.637417 4.657320 4.277959 4.786501 18 H 5.560353 3.717686 4.922986 4.843290 4.865303 19 H 4.763748 2.436498 5.612463 4.558456 5.514536 11 12 13 14 15 11 S 0.000000 12 C 3.802746 0.000000 13 C 3.593009 1.487013 0.000000 14 C 4.145614 2.485724 1.343477 0.000000 15 H 4.516589 3.486684 2.137894 1.080278 0.000000 16 H 4.653645 2.770626 2.141121 1.080578 1.800440 17 C 4.503338 1.343487 2.485658 2.941280 4.021492 18 H 4.887583 2.141102 2.770756 2.699078 3.721794 19 H 5.075239 2.136926 3.486010 4.021403 5.101571 16 17 18 19 16 H 0.000000 17 C 2.698702 0.000000 18 H 2.079605 1.080290 0.000000 19 H 3.721726 1.080176 1.800837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861791 0.7319672 0.6791119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2321009325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421454371E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181491 -0.000032409 0.000132845 2 6 -0.000200035 -0.000013411 0.000147038 3 6 0.000026458 -0.000007113 0.000028961 4 6 -0.000048603 0.000012970 0.000073754 5 1 -0.000028397 -0.000000180 0.000005983 6 1 -0.000000330 0.000004110 0.000006521 7 1 0.000016958 0.000009491 0.000009845 8 1 -0.000032794 -0.000009300 0.000004516 9 8 0.000274873 0.000100374 -0.000241266 10 8 0.000155400 -0.000006218 -0.000083805 11 16 0.000226133 0.000006591 -0.000334115 12 6 -0.000033420 -0.000013223 0.000050249 13 6 -0.000083129 -0.000009360 0.000091704 14 6 -0.000043181 -0.000011423 0.000036383 15 1 -0.000009343 -0.000001416 0.000002007 16 1 0.000012384 -0.000009317 0.000008312 17 6 -0.000044912 -0.000014510 0.000050156 18 1 -0.000007135 -0.000006663 0.000006618 19 1 0.000000563 0.000001007 0.000004295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334115 RMS 0.000092838 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031745151 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33933 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145574 -1.340785 1.886777 2 6 0 -0.324845 -0.006692 1.935020 3 6 0 -1.497142 -1.548152 -0.131029 4 6 0 -0.745950 -2.134139 0.820900 5 1 0 0.441854 -1.871605 2.634165 6 1 0 -0.561730 -3.207089 0.830540 7 1 0 -1.949188 -2.127962 -0.936818 8 1 0 0.113732 0.599616 2.728093 9 8 0 1.581301 -0.651078 -1.848349 10 8 0 2.116893 1.621448 -0.641518 11 16 0 1.988813 0.234377 -0.834907 12 6 0 -1.748673 -0.096318 -0.149870 13 6 0 -1.125654 0.714229 0.929978 14 6 0 -1.265725 2.047920 1.011051 15 1 0 -0.811712 2.647816 1.786285 16 1 0 -1.835869 2.635220 0.305596 17 6 0 -2.509886 0.442912 -1.116689 18 1 0 -2.731439 1.497854 -1.187702 19 1 0 -2.962474 -0.136326 -1.908164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 1.088775 2.134135 3.392731 2.183514 0.000000 6 H 2.184471 3.393896 2.133467 1.088693 2.458406 7 H 3.441710 3.922465 1.090789 2.130116 4.305197 8 H 2.130776 1.090378 3.922040 3.442361 2.494679 9 O 4.172405 4.285149 3.637409 3.839330 4.783405 10 O 4.503983 3.905314 4.834069 4.943579 5.073192 11 S 3.800566 3.617129 3.978032 3.978754 4.343121 12 C 2.875162 2.526279 1.473582 2.469931 3.962437 13 C 2.469636 1.473476 2.526283 2.875634 3.471005 14 C 3.674909 2.441394 3.780163 4.218523 4.573073 15 H 4.045093 2.702883 4.663910 4.878871 4.766078 16 H 4.600636 3.452234 4.219713 4.919374 5.560731 17 C 4.218099 3.780143 2.441621 3.675175 5.304589 18 H 4.919044 4.219805 3.452275 4.600872 6.002476 19 H 4.877215 4.663041 2.701603 4.043763 5.935773 6 7 8 9 10 6 H 0.000000 7 H 2.492611 0.000000 8 H 4.306734 5.012673 0.000000 9 O 4.278110 3.934010 4.966066 0.000000 10 O 5.714608 5.538799 4.051058 2.628245 0.000000 11 S 4.595940 4.593352 4.042808 1.406115 1.406332 12 C 3.470869 2.187937 3.497935 3.779063 4.258525 13 C 3.962906 3.498740 2.186877 4.112270 3.715745 14 C 5.305026 4.658251 2.636042 4.854515 3.788795 15 H 5.937664 5.614018 2.436919 5.460749 3.940100 16 H 6.002630 4.923853 3.716600 5.207330 4.189164 17 C 4.572692 2.637447 4.657282 4.297669 4.798106 18 H 5.560344 3.717714 4.922934 4.863547 4.880565 19 H 4.763786 2.436570 5.612444 4.573231 5.522149 11 12 13 14 15 11 S 0.000000 12 C 3.814109 0.000000 13 C 3.611783 1.487014 0.000000 14 C 4.157946 2.485706 1.343475 0.000000 15 H 4.531918 3.486670 2.137892 1.080274 0.000000 16 H 4.657573 2.770623 2.141137 1.080580 1.800416 17 C 4.512337 1.343486 2.485670 2.941304 4.021525 18 H 4.899145 2.141100 2.770773 2.699150 3.721877 19 H 5.079817 2.136939 3.486029 4.021406 5.101586 16 17 18 19 16 H 0.000000 17 C 2.698779 0.000000 18 H 2.079804 1.080293 0.000000 19 H 3.721752 1.080178 1.800829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849527 0.7256732 0.6743126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8582181400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932726573E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171313 -0.000031877 0.000121477 2 6 -0.000189615 -0.000011434 0.000137059 3 6 0.000032096 -0.000005900 0.000025972 4 6 -0.000040287 0.000016035 0.000068412 5 1 -0.000027855 0.000000082 0.000003958 6 1 0.000000451 0.000004803 0.000006313 7 1 0.000017848 0.000010588 0.000011120 8 1 -0.000032420 -0.000009923 0.000001996 9 8 0.000258527 0.000098489 -0.000219055 10 8 0.000148793 -0.000007910 -0.000080400 11 16 0.000186098 -0.000000203 -0.000310897 12 6 -0.000028026 -0.000012637 0.000046263 13 6 -0.000075092 -0.000007819 0.000086999 14 6 -0.000036856 -0.000011394 0.000032380 15 1 -0.000008807 -0.000001407 0.000001321 16 1 0.000013273 -0.000010092 0.000009135 17 6 -0.000041011 -0.000013368 0.000047285 18 1 -0.000006616 -0.000007314 0.000006386 19 1 0.000000811 0.000001279 0.000004278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310897 RMS 0.000085729 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037572702 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64443 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159032 -1.342318 1.898451 2 6 0 -0.340199 -0.008520 1.947402 3 6 0 -1.494958 -1.548064 -0.129943 4 6 0 -0.749191 -2.134474 0.825978 5 1 0 0.422480 -1.873767 2.650003 6 1 0 -0.562136 -3.206955 0.834221 7 1 0 -1.939546 -2.126987 -0.940512 8 1 0 0.090998 0.596925 2.745163 9 8 0 1.596698 -0.646760 -1.864020 10 8 0 2.126408 1.621270 -0.646472 11 16 0 1.994670 0.235093 -0.843655 12 6 0 -1.751097 -0.097010 -0.146288 13 6 0 -1.132476 0.713299 0.936266 14 6 0 -1.268491 2.047602 1.014041 15 1 0 -0.817812 2.647300 1.791367 16 1 0 -1.831653 2.635651 0.303616 17 6 0 -2.513238 0.441618 -1.112707 18 1 0 -2.738989 1.495833 -1.181285 19 1 0 -2.962739 -0.137438 -1.906075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438143 1.346785 0.000000 5 H 1.088772 2.134120 3.392749 2.183540 0.000000 6 H 2.184480 3.393879 2.133469 1.088703 2.458440 7 H 3.441751 3.922482 1.090794 2.130138 4.305239 8 H 2.130750 1.090375 3.922049 3.442343 2.494645 9 O 4.209820 4.322715 3.657555 3.866857 4.822939 10 O 4.525784 3.933008 4.840017 4.954068 5.097588 11 S 3.826984 3.647049 3.983282 3.991402 4.373182 12 C 2.875138 2.526263 1.473578 2.469893 3.962391 13 C 2.469606 1.473473 2.526254 2.875566 3.470979 14 C 3.674866 2.441420 3.780054 4.218388 4.573061 15 H 4.045059 2.702932 4.663801 4.878734 4.766091 16 H 4.600586 3.452262 4.219575 4.919215 5.560710 17 C 4.218031 3.780079 2.441629 3.675134 5.304473 18 H 4.918948 4.219710 3.452281 4.600818 6.002320 19 H 4.877185 4.663006 2.701646 4.043768 5.935688 6 7 8 9 10 6 H 0.000000 7 H 2.492642 0.000000 8 H 4.306715 5.012685 0.000000 9 O 4.300659 3.943217 5.005842 0.000000 10 O 5.721231 5.537858 4.085997 2.628112 0.000000 11 S 4.604370 4.589865 4.078543 1.406126 1.406316 12 C 3.470848 2.187947 3.497907 3.802705 4.270564 13 C 3.962839 3.498697 2.186902 4.140019 3.734943 14 C 5.304871 4.658089 2.636183 4.873616 3.803209 15 H 5.937492 5.613846 2.437150 5.481108 3.957805 16 H 6.002438 4.923639 3.716738 5.217898 4.194983 17 C 4.572681 2.637519 4.657181 4.317478 4.809913 18 H 5.560321 3.717783 4.922789 4.884160 4.896310 19 H 4.763828 2.436707 5.612363 4.587990 5.529834 11 12 13 14 15 11 S 0.000000 12 C 3.824576 0.000000 13 C 3.629855 1.487016 0.000000 14 C 4.169466 2.485687 1.343471 0.000000 15 H 4.546662 3.486656 2.137889 1.080270 0.000000 16 H 4.660436 2.770621 2.141152 1.080582 1.800392 17 C 4.520650 1.343483 2.485680 2.941367 4.021586 18 H 4.910294 2.141098 2.770787 2.699309 3.722023 19 H 5.083643 2.136951 3.486046 4.021437 5.101623 16 17 18 19 16 H 0.000000 17 C 2.698947 0.000000 18 H 2.080234 1.080295 0.000000 19 H 3.721843 1.080180 1.800822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838252 0.7195520 0.6696247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4922355998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407162900E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161716 -0.000031550 0.000110435 2 6 -0.000179615 -0.000009612 0.000127289 3 6 0.000036698 -0.000004875 0.000023539 4 6 -0.000032986 0.000018879 0.000063671 5 1 -0.000027343 0.000000330 0.000001938 6 1 0.000001117 0.000005491 0.000006173 7 1 0.000018606 0.000011672 0.000012476 8 1 -0.000032035 -0.000010558 -0.000000534 9 8 0.000242620 0.000096551 -0.000197197 10 8 0.000142128 -0.000009840 -0.000076966 11 16 0.000150838 -0.000005272 -0.000290115 12 6 -0.000023215 -0.000012193 0.000042512 13 6 -0.000067539 -0.000006380 0.000082582 14 6 -0.000031009 -0.000011577 0.000028618 15 1 -0.000008303 -0.000001408 0.000000666 16 1 0.000014117 -0.000010907 0.000010007 17 6 -0.000037320 -0.000012310 0.000044500 18 1 -0.000006069 -0.000007985 0.000006138 19 1 0.000001030 0.000001543 0.000004268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290115 RMS 0.000079269 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044139131 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94953 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168075 -1.283827 1.599795 2 6 0 0.235187 0.102716 1.458012 3 6 0 -0.927977 -1.379325 -0.532145 4 6 0 -0.438774 -2.052216 0.597750 5 1 0 0.687836 -1.777801 2.421449 6 1 0 -0.393662 -3.135175 0.621379 7 1 0 -1.227935 -1.934583 -1.423719 8 1 0 0.778896 0.700916 2.189829 9 8 0 0.727436 -0.819921 -1.190932 10 8 0 1.833466 1.512758 -0.615953 11 16 0 1.568312 0.124157 -0.414278 12 6 0 -1.466608 0.000458 -0.374425 13 6 0 -0.823323 0.803996 0.698575 14 6 0 -1.164932 2.071046 0.975431 15 1 0 -0.693639 2.655730 1.751544 16 1 0 -1.929956 2.615323 0.442810 17 6 0 -2.454277 0.447537 -1.161186 18 1 0 -2.878970 1.439009 -1.077320 19 1 0 -2.907589 -0.142728 -1.944688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.399086 2.740460 0.000000 4 C 1.400993 2.416197 1.403126 0.000000 5 H 1.090540 2.160890 3.390184 2.161118 0.000000 6 H 2.168025 3.402843 2.167745 1.084155 2.500470 7 H 3.393223 3.820430 1.092333 2.173234 4.298846 8 H 2.158807 1.090421 3.827526 3.405462 2.491180 9 O 2.883791 2.847889 1.867439 2.465356 3.737432 10 O 3.937506 2.973894 3.999593 4.398317 4.622343 11 S 2.828351 2.298511 2.916473 3.128769 3.526192 12 C 2.866901 2.502876 1.489564 2.492998 3.952309 13 C 2.480740 1.479521 2.508488 2.883746 3.452184 14 C 3.663593 2.463239 3.772797 4.203718 4.509695 15 H 4.035554 2.732538 4.642394 4.853963 4.691849 16 H 4.576431 3.468670 4.232223 4.902403 5.483373 17 C 4.182985 3.769923 2.462257 3.661267 5.259304 18 H 4.885209 4.232206 3.470821 4.577015 5.942336 19 H 4.829614 4.638496 2.728243 4.025565 5.887588 6 7 8 9 10 6 H 0.000000 7 H 2.513933 0.000000 8 H 4.307031 4.902138 0.000000 9 O 3.146702 2.262773 3.707444 0.000000 10 O 5.300412 4.680686 3.105417 2.644862 0.000000 11 S 3.942736 3.616128 2.781583 1.483761 1.428003 12 C 3.460496 2.214129 3.479702 2.480633 3.638114 13 C 3.963286 3.488217 2.191249 2.934655 3.047763 14 C 5.274936 4.669578 2.670297 4.078220 3.440143 15 H 5.907778 5.607026 2.486313 4.770511 3.646600 16 H 5.954856 4.967737 3.748987 4.640231 4.062016 17 C 4.501055 2.692087 4.663358 3.425002 4.451598 18 H 5.475901 3.771874 4.959741 4.256976 4.735542 19 H 4.675389 2.510655 5.603225 3.773611 5.194591 11 12 13 14 15 11 S 0.000000 12 C 3.037702 0.000000 13 C 2.724067 1.486881 0.000000 14 C 3.632120 2.490071 1.341180 0.000000 15 H 4.026919 3.488222 2.134123 1.079965 0.000000 16 H 4.379314 2.778503 2.137979 1.079436 1.800804 17 C 4.104105 1.339538 2.499157 2.977133 4.057088 18 H 4.684740 2.135007 2.789754 2.747942 3.776050 19 H 4.737834 2.136037 3.496753 4.057677 5.137613 16 17 18 19 16 H 0.000000 17 C 2.747183 0.000000 18 H 2.143628 1.081857 0.000000 19 H 3.776607 1.080638 1.804172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978848 1.1073490 0.9394625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8883417025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= 0.018473 0.004400 -0.014415 Rot= 0.999996 -0.000925 -0.002613 -0.000953 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907844235968E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-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 -0.000260271 -0.001374994 -0.000540011 2 6 0.002870984 0.001046880 -0.003505265 3 6 0.005350305 0.002580492 -0.003270352 4 6 0.001058914 0.000015154 0.001274867 5 1 -0.000280814 0.000108027 0.000124300 6 1 -0.000319663 0.000080685 0.000073479 7 1 0.000171072 0.000030915 -0.000099872 8 1 0.000057189 -0.000024880 -0.000089272 9 8 -0.006075958 -0.002671858 0.001568493 10 8 -0.000642846 -0.000023073 -0.000079789 11 16 -0.001617231 -0.000036189 0.004311497 12 6 0.000020594 0.000351335 -0.000216163 13 6 0.000020320 0.000191024 0.000052429 14 6 -0.000116980 0.000010305 0.000181896 15 1 0.000011488 0.000006409 -0.000000100 16 1 -0.000038264 -0.000007033 0.000047781 17 6 -0.000151304 -0.000216429 0.000118759 18 1 -0.000085872 -0.000064798 0.000067291 19 1 0.000028336 -0.000001972 -0.000019967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075958 RMS 0.001574905 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 = 0.000006660 at pt 42 Maximum DWI gradient std dev = 0.038537177 at pt 36 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166997 -1.288424 1.597432 2 6 0 0.247648 0.105938 1.442746 3 6 0 -0.904207 -1.368848 -0.545377 4 6 0 -0.434672 -2.051545 0.602197 5 1 0 0.675278 -1.774082 2.430957 6 1 0 -0.410030 -3.134750 0.625501 7 1 0 -1.216600 -1.931749 -1.428964 8 1 0 0.782240 0.699808 2.184787 9 8 0 0.707918 -0.828146 -1.185468 10 8 0 1.831429 1.512944 -0.616242 11 16 0 1.565466 0.123719 -0.407439 12 6 0 -1.466385 0.002122 -0.375054 13 6 0 -0.823458 0.804703 0.698837 14 6 0 -1.165527 2.071275 0.976143 15 1 0 -0.692973 2.656137 1.751272 16 1 0 -1.931849 2.615081 0.445234 17 6 0 -2.455131 0.446748 -1.160872 18 1 0 -2.883709 1.436549 -1.073715 19 1 0 -2.906220 -0.142776 -1.946232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405232 0.000000 3 C 2.396994 2.730273 0.000000 4 C 1.390990 2.413879 1.415438 0.000000 5 H 1.090402 2.166542 3.393752 2.157159 0.000000 6 H 2.164840 3.406242 2.175679 1.083736 2.507785 7 H 3.389290 3.813516 1.093240 2.179766 4.301518 8 H 2.162539 1.090457 3.818015 3.399324 2.488408 9 O 2.872105 2.826989 1.816871 2.449074 3.738234 10 O 3.939334 2.954228 3.974097 4.396065 4.628893 11 S 2.823007 2.271595 2.888956 3.122769 3.528537 12 C 2.867777 2.500616 1.491513 2.497398 3.951622 13 C 2.483879 1.479507 2.505776 2.884206 3.449142 14 C 3.667315 2.465225 3.770644 4.203763 4.504644 15 H 4.040146 2.735594 4.638935 4.852768 4.686249 16 H 4.579309 3.470020 4.231908 4.903424 5.477678 17 C 4.182657 3.768287 2.465884 3.664987 5.256689 18 H 4.885418 4.231843 3.473876 4.579657 5.937782 19 H 4.828533 4.636152 2.733807 4.030687 5.886261 6 7 8 9 10 6 H 0.000000 7 H 2.513681 0.000000 8 H 4.307751 4.896902 0.000000 9 O 3.138445 2.231816 3.701187 0.000000 10 O 5.307271 4.670858 3.099637 2.658383 0.000000 11 S 3.948059 3.606710 2.768566 1.498921 1.429784 12 C 3.457884 2.216524 3.477911 2.464490 3.635427 13 C 3.961766 3.488592 2.190277 2.926075 3.046222 14 C 5.272231 4.670263 2.671242 4.072960 3.439356 15 H 5.906081 5.606852 2.488255 4.767302 3.644808 16 H 5.950545 4.969695 3.749746 4.635016 4.062475 17 C 4.494518 2.695010 4.662407 3.410402 4.450618 18 H 5.468381 3.775034 4.959818 4.247483 4.737894 19 H 4.668691 2.514519 5.601785 3.756393 5.191879 11 12 13 14 15 11 S 0.000000 12 C 3.034461 0.000000 13 C 2.719291 1.486853 0.000000 14 C 3.628442 2.489506 1.340938 0.000000 15 H 4.021657 3.487581 2.133648 1.079905 0.000000 16 H 4.377802 2.777964 2.137829 1.079277 1.800620 17 C 4.103317 1.338963 2.499801 2.978087 4.057978 18 H 4.686427 2.134131 2.790305 2.748989 3.777203 19 H 4.736547 2.136053 3.497428 4.058610 5.138474 16 17 18 19 16 H 0.000000 17 C 2.748648 0.000000 18 H 2.145269 1.082119 0.000000 19 H 3.778132 1.080653 1.804456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996109 1.1124238 0.9419875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1658846049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000200 0.000030 0.000091 Rot= 1.000000 0.000020 0.000044 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754745096924E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409144 -0.002486844 -0.000959387 2 6 0.006398888 0.001869541 -0.007839177 3 6 0.012120833 0.005479758 -0.006913667 4 6 0.002052898 0.000091616 0.002280152 5 1 -0.000599651 0.000213454 0.000353413 6 1 -0.000726062 0.000102147 0.000169686 7 1 0.000438271 0.000117907 -0.000187861 8 1 0.000146414 -0.000057728 -0.000226877 9 8 -0.013465800 -0.005888990 0.003344493 10 8 -0.001400096 0.000120516 -0.000194579 11 16 -0.003604025 -0.000311553 0.009626628 12 6 0.000029863 0.000799708 -0.000348136 13 6 -0.000118453 0.000389409 0.000136110 14 6 -0.000276141 0.000077417 0.000378365 15 1 0.000031333 0.000022465 -0.000008821 16 1 -0.000087771 -0.000009551 0.000098250 17 6 -0.000398981 -0.000409653 0.000201776 18 1 -0.000197180 -0.000120149 0.000147408 19 1 0.000064805 0.000000530 -0.000057776 ------------------------------------------------------------------- Cartesian Forces: Max 0.013465800 RMS 0.003467513 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 = 0.000004254 at pt 70 Maximum DWI gradient std dev = 0.011271136 at pt 67 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166106 -1.293100 1.595418 2 6 0 0.260056 0.109339 1.427477 3 6 0 -0.880595 -1.358290 -0.558621 4 6 0 -0.430689 -2.051114 0.606644 5 1 0 0.662194 -1.769987 2.440857 6 1 0 -0.427054 -3.134168 0.629569 7 1 0 -1.206828 -1.929164 -1.433390 8 1 0 0.785526 0.698743 2.179763 9 8 0 0.688339 -0.836799 -1.180872 10 8 0 1.829424 1.513293 -0.616542 11 16 0 1.562908 0.123457 -0.400373 12 6 0 -1.466380 0.003675 -0.375575 13 6 0 -0.823806 0.805383 0.699147 14 6 0 -1.166091 2.071496 0.976852 15 1 0 -0.692250 2.656620 1.750945 16 1 0 -1.933688 2.614864 0.447524 17 6 0 -2.455961 0.446005 -1.160540 18 1 0 -2.888251 1.434168 -1.070385 19 1 0 -2.904827 -0.142796 -1.947724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415580 0.000000 3 C 2.395770 2.720221 0.000000 4 C 1.381456 2.412147 1.428378 0.000000 5 H 1.090088 2.172675 3.398023 2.153547 0.000000 6 H 2.161997 3.410149 2.184316 1.083303 2.515595 7 H 3.385735 3.806810 1.094325 2.186093 4.304459 8 H 2.166237 1.090620 3.808686 3.393464 2.485560 9 O 2.861594 2.807505 1.766551 2.433516 3.740113 10 O 3.941477 2.934624 3.948866 4.394234 4.635736 11 S 2.817955 2.244695 2.862048 3.117254 3.531148 12 C 2.869050 2.498548 1.493854 2.501913 3.950822 13 C 2.487339 1.479763 2.503334 2.884904 3.445907 14 C 3.671224 2.467189 3.768636 4.204020 4.499214 15 H 4.044905 2.738642 4.635630 4.851865 4.680314 16 H 4.582465 3.471380 4.231700 4.904659 5.471645 17 C 4.182705 3.766686 2.469730 3.668824 5.253910 18 H 4.886061 4.231586 3.477126 4.582491 5.933050 19 H 4.827803 4.633793 2.739443 4.035818 5.884813 6 7 8 9 10 6 H 0.000000 7 H 2.513142 0.000000 8 H 4.308673 4.891855 0.000000 9 O 3.130448 2.201973 3.696107 0.000000 10 O 5.314450 4.662250 3.093952 2.672728 0.000000 11 S 3.953840 3.598863 2.755427 1.515302 1.431574 12 C 3.454935 2.218605 3.476198 2.449023 3.633088 13 C 3.960090 3.488863 2.189416 2.918530 3.044964 14 C 5.269319 4.670783 2.672126 4.068521 3.438547 15 H 5.904324 5.606621 2.490178 4.765034 3.642943 16 H 5.945962 4.971354 3.750506 4.630408 4.062845 17 C 4.487604 2.697445 4.661410 3.395972 4.449670 18 H 5.460497 3.777692 4.959934 4.238100 4.740115 19 H 4.661556 2.517708 5.600271 3.739057 5.189201 11 12 13 14 15 11 S 0.000000 12 C 3.031756 0.000000 13 C 2.714843 1.486830 0.000000 14 C 3.624782 2.488999 1.340643 0.000000 15 H 4.016319 3.487044 2.133229 1.079868 0.000000 16 H 4.376325 2.777440 2.137610 1.079186 1.800505 17 C 4.102829 1.338319 2.500304 2.978998 4.058847 18 H 4.688251 2.133257 2.790797 2.750127 3.778453 19 H 4.735593 2.135939 3.497945 4.059487 5.139297 16 17 18 19 16 H 0.000000 17 C 2.750016 0.000000 18 H 2.146924 1.082344 0.000000 19 H 3.779551 1.080660 1.804664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011085 1.1171940 0.9443011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4233607412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483940990000E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444694 -0.003514759 -0.001212350 2 6 0.009977218 0.002683409 -0.012253248 3 6 0.018850006 0.008383743 -0.010465466 4 6 0.002947090 0.000104934 0.003177852 5 1 -0.000947399 0.000337500 0.000618372 6 1 -0.001178966 0.000127207 0.000264866 7 1 0.000614483 0.000180778 -0.000244738 8 1 0.000238316 -0.000080048 -0.000359839 9 8 -0.020860686 -0.009390842 0.004429938 10 8 -0.002179292 0.000394542 -0.000343699 11 16 -0.005235001 -0.000406276 0.015452769 12 6 -0.000052493 0.001202152 -0.000429412 13 6 -0.000355758 0.000573921 0.000215613 14 6 -0.000428085 0.000142123 0.000595649 15 1 0.000055039 0.000041424 -0.000020495 16 1 -0.000137329 -0.000014133 0.000150548 17 6 -0.000661487 -0.000590482 0.000299604 18 1 -0.000303900 -0.000178536 0.000218326 19 1 0.000102940 0.000003345 -0.000094290 ------------------------------------------------------------------- Cartesian Forces: Max 0.020860686 RMS 0.005374635 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 = 0.000004331 at pt 26 Maximum DWI gradient std dev = 0.006971179 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165484 -1.297502 1.593798 2 6 0 0.272601 0.112698 1.412051 3 6 0 -0.857052 -1.347793 -0.571674 4 6 0 -0.426981 -2.050830 0.610730 5 1 0 0.648389 -1.765374 2.451226 6 1 0 -0.444961 -3.133306 0.633590 7 1 0 -1.198226 -1.926651 -1.437100 8 1 0 0.789212 0.697772 2.174316 9 8 0 0.668796 -0.845700 -1.177059 10 8 0 1.827349 1.513736 -0.616893 11 16 0 1.560512 0.123270 -0.392970 12 6 0 -1.466475 0.005162 -0.376055 13 6 0 -0.824302 0.806070 0.699406 14 6 0 -1.166634 2.071694 0.977619 15 1 0 -0.691398 2.657216 1.750541 16 1 0 -1.935676 2.614572 0.449900 17 6 0 -2.456813 0.445263 -1.160164 18 1 0 -2.892865 1.431686 -1.067141 19 1 0 -2.903311 -0.142805 -1.949230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425893 0.000000 3 C 2.395283 2.710040 0.000000 4 C 1.372931 2.410888 1.441285 0.000000 5 H 1.089626 2.179049 3.402742 2.150658 0.000000 6 H 2.159819 3.414299 2.193294 1.082867 2.523975 7 H 3.382585 3.799992 1.095645 2.191768 4.307561 8 H 2.169599 1.090985 3.799341 3.388029 2.482660 9 O 2.852209 2.789084 1.716625 2.418523 3.743083 10 O 3.943603 2.914920 3.923825 4.392628 4.642829 11 S 2.812818 2.217414 2.835592 3.111953 3.533892 12 C 2.870635 2.496652 1.496713 2.506271 3.949806 13 C 2.490910 1.480481 2.501169 2.885759 3.442386 14 C 3.675010 2.469372 3.766835 4.204391 4.493209 15 H 4.049520 2.741978 4.632518 4.851266 4.673895 16 H 4.585597 3.472981 4.231712 4.905915 5.465037 17 C 4.183058 3.765181 2.473985 3.672433 5.250841 18 H 4.886979 4.231584 3.480737 4.585167 5.927950 19 H 4.827408 4.631404 2.745328 4.040565 5.883138 6 7 8 9 10 6 H 0.000000 7 H 2.512207 0.000000 8 H 4.309777 4.886700 0.000000 9 O 3.122826 2.172982 3.691683 0.000000 10 O 5.321850 4.654365 3.087777 2.687558 0.000000 11 S 3.959928 3.592078 2.741516 1.532598 1.433436 12 C 3.451500 2.220288 3.474511 2.434124 3.630850 13 C 3.958145 3.488875 2.188725 2.911840 3.043795 14 C 5.266042 4.671043 2.673029 4.064805 3.437691 15 H 5.902411 5.606226 2.492230 4.763548 3.640930 16 H 5.940882 4.972657 3.751366 4.626420 4.063280 17 C 4.480095 2.699391 4.660386 3.381760 4.448687 18 H 5.451961 3.779829 4.960179 4.228948 4.742349 19 H 4.653766 2.520257 5.598654 3.721593 5.186366 11 12 13 14 15 11 S 0.000000 12 C 3.029338 0.000000 13 C 2.710506 1.486760 0.000000 14 C 3.621077 2.488553 1.340298 0.000000 15 H 4.010812 3.486624 2.132906 1.079858 0.000000 16 H 4.374968 2.776936 2.137308 1.079180 1.800475 17 C 4.102580 1.337641 2.500655 2.979926 4.059757 18 H 4.690312 2.132407 2.791243 2.751459 3.779909 19 H 4.734813 2.135713 3.498272 4.060357 5.140134 16 17 18 19 16 H 0.000000 17 C 2.751326 0.000000 18 H 2.148685 1.082510 0.000000 19 H 3.780909 1.080652 1.804775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025056 1.1217428 0.9464741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6699314331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106813655384E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298275 -0.004067708 -0.001207813 2 6 0.013068450 0.003277149 -0.016023961 3 6 0.024144067 0.010625304 -0.013144756 4 6 0.003469824 0.000081854 0.003602420 5 1 -0.001271987 0.000472191 0.000859004 6 1 -0.001598241 0.000174381 0.000336440 7 1 0.000707386 0.000232705 -0.000264831 8 1 0.000357828 -0.000087884 -0.000516105 9 8 -0.026657716 -0.012287036 0.004640788 10 8 -0.002958067 0.000605746 -0.000538456 11 16 -0.006463711 -0.000458711 0.020970048 12 6 -0.000099265 0.001496979 -0.000510395 13 6 -0.000571606 0.000741793 0.000190852 14 6 -0.000543593 0.000172408 0.000851071 15 1 0.000083810 0.000062283 -0.000035632 16 1 -0.000194121 -0.000028994 0.000212763 17 6 -0.000910004 -0.000775935 0.000424038 18 1 -0.000409331 -0.000239664 0.000282567 19 1 0.000144554 0.000003138 -0.000128044 ------------------------------------------------------------------- Cartesian Forces: Max 0.026657716 RMS 0.006929640 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 = 0.000008482 at pt 27 Maximum DWI gradient std dev = 0.005789645 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165171 -1.301396 1.592551 2 6 0 0.285488 0.115899 1.396260 3 6 0 -0.833670 -1.337483 -0.584388 4 6 0 -0.423633 -2.050597 0.614257 5 1 0 0.633687 -1.760064 2.462107 6 1 0 -0.463943 -3.132004 0.637550 7 1 0 -1.190521 -1.924081 -1.440219 8 1 0 0.793768 0.696967 2.167960 9 8 0 0.649449 -0.854691 -1.174047 10 8 0 1.825096 1.514185 -0.617331 11 16 0 1.558169 0.123088 -0.385072 12 6 0 -1.466562 0.006605 -0.376547 13 6 0 -0.824864 0.806792 0.699531 14 6 0 -1.167166 2.071853 0.978509 15 1 0 -0.690347 2.657944 1.750038 16 1 0 -1.938011 2.614099 0.452614 17 6 0 -2.457725 0.444467 -1.159719 18 1 0 -2.897819 1.428931 -1.063784 19 1 0 -2.901582 -0.142837 -1.950812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435873 0.000000 3 C 2.395422 2.699593 0.000000 4 C 1.365669 2.409997 1.453757 0.000000 5 H 1.089042 2.185523 3.407762 2.148694 0.000000 6 H 2.158456 3.418502 2.202302 1.082409 2.532986 7 H 3.379842 3.792853 1.097217 2.196587 4.310775 8 H 2.172484 1.091563 3.789850 3.383071 2.479749 9 O 2.843964 2.771460 1.667462 2.404106 3.747208 10 O 3.945432 2.894849 3.898992 4.391044 4.650066 11 S 2.807239 2.189272 2.809606 3.106623 3.536575 12 C 2.872415 2.494889 1.500108 2.510274 3.948433 13 C 2.494416 1.481772 2.499288 2.886681 3.438429 14 C 3.678448 2.471938 3.765294 4.204773 4.486394 15 H 4.053775 2.745798 4.629635 4.850927 4.666787 16 H 4.588457 3.474971 4.232014 4.907021 5.457563 17 C 4.183612 3.763802 2.478690 3.675576 5.247324 18 H 4.888017 4.231940 3.484764 4.587432 5.922257 19 H 4.827283 4.628958 2.751464 4.044670 5.881106 6 7 8 9 10 6 H 0.000000 7 H 2.510800 0.000000 8 H 4.311034 4.881214 0.000000 9 O 3.115715 2.144744 3.687476 0.000000 10 O 5.329306 4.646801 3.080476 2.702527 0.000000 11 S 3.966146 3.586018 2.726100 1.550582 1.435391 12 C 3.447391 2.221519 3.472781 2.419780 3.628469 13 C 3.955783 3.488538 2.188222 2.905928 3.042502 14 C 5.262215 4.671004 2.674017 4.061803 3.436762 15 H 5.900202 5.605610 2.494531 4.762765 3.638692 16 H 5.935046 4.973593 3.752389 4.623145 4.063935 17 C 4.471743 2.700834 4.659336 3.367869 4.447588 18 H 5.442464 3.781436 4.960621 4.220212 4.744736 19 H 4.645086 2.522155 5.596890 3.704041 5.183183 11 12 13 14 15 11 S 0.000000 12 C 3.026985 0.000000 13 C 2.706041 1.486613 0.000000 14 C 3.617249 2.488185 1.339918 0.000000 15 H 4.004998 3.486326 2.132703 1.079868 0.000000 16 H 4.373799 2.776471 2.136919 1.079258 1.800527 17 C 4.102531 1.336968 2.500865 2.980931 4.060762 18 H 4.692728 2.131619 2.791680 2.753084 3.781667 19 H 4.734093 2.135399 3.498410 4.061278 5.141034 16 17 18 19 16 H 0.000000 17 C 2.752639 0.000000 18 H 2.150655 1.082615 0.000000 19 H 3.782277 1.080631 1.804796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039226 1.1261365 0.9485636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9127071622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345722319383E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 -0.000005867 -0.003953100 -0.001027626 2 6 0.015325309 0.003493090 -0.018725186 3 6 0.026969261 0.011734976 -0.014406094 4 6 0.003515943 0.000122181 0.003437640 5 1 -0.001530767 0.000606900 0.001032449 6 1 -0.001923405 0.000244264 0.000376355 7 1 0.000720550 0.000270012 -0.000253951 8 1 0.000509092 -0.000076768 -0.000694135 9 8 -0.029651031 -0.013901396 0.003929637 10 8 -0.003717437 0.000633108 -0.000779709 11 16 -0.007302251 -0.000608404 0.025560728 12 6 -0.000038024 0.001658954 -0.000608409 13 6 -0.000660558 0.000880610 0.000024874 14 6 -0.000613468 0.000148732 0.001143319 15 1 0.000117073 0.000081952 -0.000052917 16 1 -0.000259957 -0.000057269 0.000289647 17 6 -0.001131019 -0.000973625 0.000568970 18 1 -0.000510294 -0.000302782 0.000341551 19 1 0.000186849 -0.000001435 -0.000157142 ------------------------------------------------------------------- Cartesian Forces: Max 0.029651031 RMS 0.007879899 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004918682 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165170 -1.304636 1.591585 2 6 0 0.298977 0.118895 1.379800 3 6 0 -0.810735 -1.327496 -0.596620 4 6 0 -0.420689 -2.050299 0.617161 5 1 0 0.617848 -1.753816 2.473548 6 1 0 -0.484255 -3.130076 0.641498 7 1 0 -1.183606 -1.921412 -1.442849 8 1 0 0.799650 0.696410 2.160206 9 8 0 0.630578 -0.863592 -1.171968 10 8 0 1.822529 1.514548 -0.617905 11 16 0 1.555787 0.122849 -0.376463 12 6 0 -1.466547 0.008028 -0.377099 13 6 0 -0.825386 0.807572 0.699447 14 6 0 -1.167697 2.071947 0.979596 15 1 0 -0.689009 2.658809 1.749412 16 1 0 -1.940906 2.613320 0.455968 17 6 0 -2.458743 0.443554 -1.159174 18 1 0 -2.903384 1.425723 -1.060107 19 1 0 -2.899563 -0.142934 -1.952533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445406 0.000000 3 C 2.396071 2.688818 0.000000 4 C 1.359686 2.409344 1.465552 0.000000 5 H 1.088365 2.192033 3.412994 2.147705 0.000000 6 H 2.157927 3.422624 2.211068 1.081921 2.542662 7 H 3.377484 3.785267 1.099032 2.200521 4.314103 8 H 2.174875 1.092351 3.780162 3.378554 2.476862 9 O 2.836961 2.754407 1.619757 2.390485 3.752659 10 O 3.946705 2.874000 3.874499 4.389253 4.657310 11 S 2.800846 2.159640 2.784312 3.101019 3.538949 12 C 2.874249 2.493204 1.503963 2.513778 3.946516 13 C 2.497706 1.483694 2.497703 2.887555 3.433812 14 C 3.681356 2.475017 3.764053 4.205032 4.478451 15 H 4.057515 2.750253 4.627020 4.850740 4.658702 16 H 4.590813 3.477456 4.232643 4.907788 5.448828 17 C 4.184228 3.762554 2.483751 3.678088 5.243140 18 H 4.889004 4.232737 3.489157 4.589088 5.915679 19 H 4.827309 4.626408 2.757696 4.047984 5.878546 6 7 8 9 10 6 H 0.000000 7 H 2.508877 0.000000 8 H 4.312410 4.875274 0.000000 9 O 3.109416 2.117456 3.683147 0.000000 10 O 5.336654 4.639309 3.071405 2.717219 0.000000 11 S 3.972347 3.580566 2.708395 1.569046 1.437453 12 C 3.442402 2.222299 3.470942 2.406132 3.625688 13 C 3.952822 3.487851 2.187903 2.900830 3.040836 14 C 5.257609 4.670696 2.675144 4.059607 3.435717 15 H 5.897507 5.604781 2.497172 4.762675 3.636117 16 H 5.928141 4.974214 3.753614 4.620781 4.064966 17 C 4.462270 2.701761 4.658256 3.354504 4.446266 18 H 5.431662 3.782517 4.961328 4.212168 4.747387 19 H 4.635269 2.523345 5.594935 3.686532 5.179443 11 12 13 14 15 11 S 0.000000 12 C 3.024515 0.000000 13 C 2.701188 1.486375 0.000000 14 C 3.613204 2.487910 1.339517 0.000000 15 H 3.998693 3.486152 2.132629 1.079891 0.000000 16 H 4.372900 2.776071 2.136444 1.079409 1.800642 17 C 4.102675 1.336329 2.500967 2.982080 4.061918 18 H 4.695643 2.130929 2.792170 2.755105 3.783828 19 H 4.733369 2.135020 3.498380 4.062319 5.142053 16 17 18 19 16 H 0.000000 17 C 2.754037 0.000000 18 H 2.152960 1.082670 0.000000 19 H 3.783760 1.080606 1.804750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054828 1.1304252 0.9506135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1567720603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831925949512E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338384 -0.003234209 -0.000826032 2 6 0.016594952 0.003342478 -0.020209916 3 6 0.026760520 0.011529022 -0.014098208 4 6 0.003132922 0.000289956 0.002837872 5 1 -0.001696553 0.000732168 0.001112871 6 1 -0.002117734 0.000330856 0.000389264 7 1 0.000655989 0.000282955 -0.000219701 8 1 0.000676884 -0.000047184 -0.000875762 9 8 -0.029255164 -0.013923466 0.002327753 10 8 -0.004447311 0.000428418 -0.001055836 11 16 -0.007711720 -0.000900020 0.028891818 12 6 0.000132478 0.001690123 -0.000715064 13 6 -0.000551175 0.000978311 -0.000267424 14 6 -0.000639429 0.000059661 0.001460762 15 1 0.000153033 0.000096071 -0.000069620 16 1 -0.000332025 -0.000097948 0.000381633 17 6 -0.001318732 -0.001182197 0.000720692 18 1 -0.000598763 -0.000363932 0.000393198 19 1 0.000223442 -0.000011064 -0.000178300 ------------------------------------------------------------------- Cartesian Forces: Max 0.029255164 RMS 0.008128782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632601 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165470 -1.307092 1.590754 2 6 0 0.313399 0.121692 1.362252 3 6 0 -0.788807 -1.318034 -0.608204 4 6 0 -0.418189 -2.049794 0.619461 5 1 0 0.600562 -1.746278 2.485591 6 1 0 -0.506235 -3.127298 0.645582 7 1 0 -1.177582 -1.918704 -1.445054 8 1 0 0.807362 0.696205 2.150511 9 8 0 0.612658 -0.872174 -1.171125 10 8 0 1.819447 1.514713 -0.618676 11 16 0 1.553305 0.122487 -0.366825 12 6 0 -1.466357 0.009452 -0.377755 13 6 0 -0.825733 0.808437 0.699063 14 6 0 -1.168241 2.071930 0.980985 15 1 0 -0.687261 2.659803 1.748635 16 1 0 -1.944638 2.612073 0.460379 17 6 0 -2.459928 0.442444 -1.158488 18 1 0 -2.909859 1.421856 -1.055893 19 1 0 -2.897188 -0.143159 -1.954440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454482 0.000000 3 C 2.397120 2.677754 0.000000 4 C 1.354871 2.408799 1.476480 0.000000 5 H 1.087623 2.198560 3.418379 2.147654 0.000000 6 H 2.158168 3.426566 2.219294 1.081411 2.553008 7 H 3.375498 3.777195 1.101030 2.203652 4.317580 8 H 2.176822 1.093351 3.770335 3.374404 2.474019 9 O 2.831450 2.737759 1.574730 2.378158 3.759758 10 O 3.947126 2.851800 3.850657 4.386994 4.664357 11 S 2.793188 2.127692 2.760227 3.094892 3.540661 12 C 2.875965 2.491537 1.508112 2.516662 3.943792 13 C 2.500612 1.486291 2.496436 2.888237 3.428203 14 C 3.683530 2.478720 3.763157 4.204983 4.468918 15 H 4.060583 2.755471 4.624737 4.850540 4.649210 16 H 4.592402 3.480532 4.233622 4.907989 5.438268 17 C 4.184725 3.761430 2.488924 3.679817 5.237979 18 H 4.889739 4.234058 3.493749 4.589944 5.907812 19 H 4.827320 4.623685 2.763684 4.050390 5.875213 6 7 8 9 10 6 H 0.000000 7 H 2.506424 0.000000 8 H 4.313876 4.868864 0.000000 9 O 3.104502 2.091702 3.678449 0.000000 10 O 5.343727 4.631786 3.059847 2.731075 0.000000 11 S 3.978414 3.575860 2.687483 1.587786 1.439637 12 C 3.436314 2.222679 3.468942 2.393534 3.622205 13 C 3.949045 3.486880 2.187760 2.896727 3.038460 14 C 5.251926 4.670215 2.676457 4.058439 3.434485 15 H 5.894068 5.603819 2.500224 4.763366 3.633040 16 H 5.919771 4.974634 3.755076 4.619691 4.066558 17 C 4.451365 2.702139 4.657151 3.342030 4.444572 18 H 5.419154 3.783064 4.962391 4.205232 4.750381 19 H 4.624052 2.523704 5.592749 3.669341 5.174887 11 12 13 14 15 11 S 0.000000 12 C 3.021797 0.000000 13 C 2.695639 1.486040 0.000000 14 C 3.608841 2.487742 1.339106 0.000000 15 H 3.991652 3.486099 2.132682 1.079919 0.000000 16 H 4.372403 2.775762 2.135889 1.079618 1.800799 17 C 4.103065 1.335743 2.501008 2.983458 4.063299 18 H 4.699256 2.130365 2.792800 2.757661 3.786533 19 H 4.732650 2.134596 3.498220 4.063569 5.143261 16 17 18 19 16 H 0.000000 17 C 2.755639 0.000000 18 H 2.155771 1.082687 0.000000 19 H 3.785499 1.080586 1.804666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073209 1.1346329 0.9526541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4044766345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130838787537E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640714 -0.002092625 -0.000736598 2 6 0.016823610 0.002937720 -0.020457028 3 6 0.023470133 0.010060678 -0.012382459 4 6 0.002420259 0.000591031 0.002056728 5 1 -0.001750758 0.000838327 0.001087083 6 1 -0.002160521 0.000422512 0.000388058 7 1 0.000518636 0.000261731 -0.000170188 8 1 0.000833953 -0.000002963 -0.001031216 9 8 -0.025492815 -0.012360112 -0.000028342 10 8 -0.005140031 0.000004844 -0.001350370 11 16 -0.007578630 -0.001320479 0.030784071 12 6 0.000360160 0.001609166 -0.000809457 13 6 -0.000213167 0.001030835 -0.000652307 14 6 -0.000625869 -0.000101780 0.001789039 15 1 0.000189017 0.000100217 -0.000082461 16 1 -0.000404181 -0.000148085 0.000485764 17 6 -0.001473044 -0.001388678 0.000865239 18 1 -0.000663093 -0.000416164 0.000430939 19 1 0.000245627 -0.000026177 -0.000186496 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784071 RMS 0.007718569 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= -0.0008678091 Current lowest Hessian eigenvalue = 0.0001211946 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029335 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166056 -1.308566 1.589851 2 6 0 0.329110 0.124335 1.343149 3 6 0 -0.768867 -1.309444 -0.618884 4 6 0 -0.416242 -2.048898 0.621223 5 1 0 0.581549 -1.736961 2.498184 6 1 0 -0.530203 -3.123396 0.650098 7 1 0 -1.172792 -1.916136 -1.446850 8 1 0 0.817473 0.696508 2.138281 9 8 0 0.596490 -0.880080 -1.172047 10 8 0 1.815552 1.514535 -0.619744 11 16 0 1.550718 0.121911 -0.355740 12 6 0 -1.465931 0.010903 -0.378559 13 6 0 -0.825694 0.809431 0.698236 14 6 0 -1.168813 2.071717 0.982838 15 1 0 -0.684916 2.660891 1.747690 16 1 0 -1.949596 2.610110 0.466467 17 6 0 -2.461378 0.441028 -1.157598 18 1 0 -2.917574 1.417087 -1.050922 19 1 0 -2.894435 -0.143617 -1.956543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463097 0.000000 3 C 2.398456 2.666618 0.000000 4 C 1.351074 2.408250 1.486271 0.000000 5 H 1.086843 2.205052 3.423815 2.148459 0.000000 6 H 2.159055 3.430232 2.226589 1.080910 2.563906 7 H 3.373901 3.768730 1.103068 2.206110 4.321240 8 H 2.178404 1.094584 3.760622 3.370575 2.471227 9 O 2.827889 2.721498 1.534452 2.368033 3.768961 10 O 3.946270 2.827564 3.828065 4.383943 4.670810 11 S 2.783681 2.092500 2.738338 3.088010 3.541127 12 C 2.877328 2.489844 1.512273 2.518768 3.939906 13 C 2.502890 1.489578 2.495530 2.888534 3.421149 14 C 3.684651 2.483123 3.762675 4.204355 4.457137 15 H 4.062716 2.761525 4.622908 4.850075 4.637702 16 H 4.592820 3.484273 4.234975 4.907288 5.425090 17 C 4.184849 3.760433 2.493784 3.680559 5.231423 18 H 4.889953 4.236006 3.498224 4.589747 5.898138 19 H 4.827072 4.620716 2.768849 4.051717 5.870758 6 7 8 9 10 6 H 0.000000 7 H 2.503516 0.000000 8 H 4.315389 4.862122 0.000000 9 O 3.101954 2.068644 3.673246 0.000000 10 O 5.350277 4.624263 3.045001 2.743234 0.000000 11 S 3.984214 3.572347 2.662321 1.606516 1.441956 12 C 3.428929 2.222758 3.466767 2.382657 3.617625 13 C 3.944206 3.485770 2.187802 2.893962 3.034868 14 C 5.244782 4.669729 2.677981 4.058686 3.432952 15 H 5.889535 5.602882 2.503704 4.765012 3.629217 16 H 5.909440 4.975049 3.756795 4.620467 4.068966 17 C 4.438730 2.701915 4.656066 3.331080 4.442278 18 H 5.404535 3.783041 4.963953 4.200035 4.753723 19 H 4.611210 2.523027 5.590318 3.652995 5.169185 11 12 13 14 15 11 S 0.000000 12 C 3.018778 0.000000 13 C 2.689031 1.485611 0.000000 14 C 3.604079 2.487697 1.338691 0.000000 15 H 3.983579 3.486167 2.132856 1.079945 0.000000 16 H 4.372569 2.775587 2.135256 1.079874 1.800980 17 C 4.103867 1.335224 2.501060 2.985186 4.065010 18 H 4.703870 2.129951 2.793700 2.760957 3.789992 19 H 4.732068 2.134135 3.497977 4.065149 5.144763 16 17 18 19 16 H 0.000000 17 C 2.757612 0.000000 18 H 2.159341 1.082675 0.000000 19 H 3.787705 1.080584 1.804572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095944 1.1387343 0.9547010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6542493171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173846479208E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833185 -0.000734282 -0.000827590 2 6 0.015970675 0.002426010 -0.019438541 3 6 0.017749148 0.007633267 -0.009697887 4 6 0.001475650 0.000984394 0.001319780 5 1 -0.001676907 0.000912337 0.000951090 6 1 -0.002041247 0.000502911 0.000387439 7 1 0.000328149 0.000204701 -0.000114040 8 1 0.000942862 0.000049931 -0.001120526 9 8 -0.019111754 -0.009524105 -0.002780655 10 8 -0.005777246 -0.000577644 -0.001647113 11 16 -0.006729592 -0.001845369 0.031053976 12 6 0.000567509 0.001435964 -0.000871481 13 6 0.000336815 0.001043354 -0.001093576 14 6 -0.000576523 -0.000335745 0.002111549 15 1 0.000221042 0.000090318 -0.000087316 16 1 -0.000466948 -0.000203408 0.000595281 17 6 -0.001598623 -0.001565952 0.000990268 18 1 -0.000688889 -0.000449586 0.000444155 19 1 0.000242694 -0.000047095 -0.000174814 ------------------------------------------------------------------- Cartesian Forces: Max 0.031053976 RMS 0.006825688 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005888197 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44003 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166898 -1.308721 1.588588 2 6 0 0.346220 0.126907 1.322319 3 6 0 -0.752346 -1.302263 -0.628294 4 6 0 -0.415102 -2.047365 0.622527 5 1 0 0.560958 -1.725349 2.510898 6 1 0 -0.556073 -3.118088 0.655522 7 1 0 -1.169776 -1.914020 -1.448226 8 1 0 0.830368 0.697545 2.123169 9 8 0 0.583275 -0.886736 -1.175421 10 8 0 1.810415 1.513801 -0.621266 11 16 0 1.548182 0.120978 -0.342826 12 6 0 -1.465232 0.012380 -0.379566 13 6 0 -0.824949 0.810613 0.696738 14 6 0 -1.169418 2.071161 0.985394 15 1 0 -0.681734 2.661955 1.746619 16 1 0 -1.956271 2.607084 0.475101 17 6 0 -2.463232 0.439178 -1.156415 18 1 0 -2.926776 1.411204 -1.045064 19 1 0 -2.891442 -0.144494 -1.958716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471082 0.000000 3 C 2.399920 2.655987 0.000000 4 C 1.348181 2.407650 1.494478 0.000000 5 H 1.086057 2.211263 3.429038 2.149961 0.000000 6 H 2.160349 3.433474 2.232472 1.080468 2.574859 7 H 3.372733 3.760259 1.104891 2.208016 4.325009 8 H 2.179696 1.096079 3.751635 3.367143 2.468468 9 O 2.826868 2.705988 1.501963 2.361447 3.780571 10 O 3.943505 2.800869 3.807625 4.379709 4.675862 11 S 2.771704 2.053645 2.720209 3.080276 3.539389 12 C 2.877983 2.488149 1.516033 2.519824 3.934454 13 C 2.504143 1.493466 2.495040 2.888168 3.412187 14 C 3.684181 2.488132 3.762703 4.202728 4.442393 15 H 4.063424 2.768246 4.621712 4.848955 4.623510 16 H 4.591430 3.488627 4.236733 4.905183 5.408409 17 C 4.184230 3.759608 2.497731 3.679996 5.223035 18 H 4.889267 4.238681 3.502105 4.588143 5.886180 19 H 4.826203 4.617500 2.772397 4.051666 5.864779 6 7 8 9 10 6 H 0.000000 7 H 2.500434 0.000000 8 H 4.316858 4.855483 0.000000 9 O 3.103127 2.050103 3.667656 0.000000 10 O 5.355824 4.616856 3.026333 2.752370 0.000000 11 S 3.989504 3.570773 2.632265 1.624730 1.444386 12 C 3.420206 2.222689 3.464522 2.374484 3.611447 13 C 3.938107 3.484738 2.188051 2.892934 3.029316 14 C 5.235773 4.669495 2.679645 4.060814 3.430949 15 H 5.883467 5.602211 2.507419 4.767785 3.624355 16 H 5.896668 4.975755 3.758700 4.623883 4.072495 17 C 4.424310 2.701060 4.655129 3.322591 4.439060 18 H 5.387644 3.782420 4.966200 4.197377 4.757217 19 H 4.596788 2.521103 5.587727 3.638425 5.161994 11 12 13 14 15 11 S 0.000000 12 C 3.015594 0.000000 13 C 2.681052 1.485115 0.000000 14 C 3.598991 2.487811 1.338269 0.000000 15 H 3.974277 3.486371 2.133127 1.079970 0.000000 16 H 4.373891 2.775619 2.134554 1.080162 1.801170 17 C 4.105438 1.334787 2.501222 2.987419 4.067195 18 H 4.709891 2.129720 2.795042 2.765251 3.794481 19 H 4.732002 2.133636 3.497722 4.067221 5.146696 16 17 18 19 16 H 0.000000 17 C 2.760193 0.000000 18 H 2.164003 1.082638 0.000000 19 H 3.790671 1.080613 1.804496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124673 1.1426055 0.9567515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8990196846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210079404242E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000873152 0.000611088 -0.001076962 2 6 0.014014836 0.001961815 -0.017104137 3 6 0.011224105 0.004893511 -0.006801942 4 6 0.000420210 0.001403605 0.000765838 5 1 -0.001466204 0.000933153 0.000719591 6 1 -0.001769996 0.000551458 0.000394116 7 1 0.000134777 0.000127027 -0.000064119 8 1 0.000956897 0.000103502 -0.001095775 9 8 -0.011839627 -0.006105612 -0.005205814 10 8 -0.006309368 -0.001214605 -0.001933664 11 16 -0.005005276 -0.002462770 0.029453669 12 6 0.000684714 0.001186272 -0.000898636 13 6 0.001002156 0.001028499 -0.001544153 14 6 -0.000498553 -0.000621186 0.002401697 15 1 0.000242204 0.000063484 -0.000078711 16 1 -0.000505423 -0.000256456 0.000696358 17 6 -0.001699681 -0.001676702 0.001086494 18 1 -0.000662476 -0.000452516 0.000422377 19 1 0.000203554 -0.000073567 -0.000136229 ------------------------------------------------------------------- Cartesian Forces: Max 0.029453669 RMS 0.005733443 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 = 0.000006612 at pt 33 Maximum DWI gradient std dev = 0.006679848 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74434 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167897 -1.307147 1.586652 2 6 0 0.364054 0.129565 1.300585 3 6 0 -0.740382 -1.296947 -0.636224 4 6 0 -0.415155 -2.044903 0.623462 5 1 0 0.539983 -1.711348 2.522638 6 1 0 -0.582822 -3.111234 0.662338 7 1 0 -1.168795 -1.912666 -1.449281 8 1 0 0.845491 0.699576 2.105890 9 8 0 0.574071 -0.891474 -1.181628 10 8 0 1.803566 1.512256 -0.623458 11 16 0 1.546166 0.119464 -0.328143 12 6 0 -1.464267 0.013825 -0.380845 13 6 0 -0.823132 0.812043 0.694279 14 6 0 -1.170046 2.070068 0.988935 15 1 0 -0.677555 2.662709 1.745649 16 1 0 -1.965023 2.602660 0.487184 17 6 0 -2.465661 0.436786 -1.154835 18 1 0 -2.937347 1.404221 -1.038441 19 1 0 -2.888729 -0.146074 -1.960538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477989 0.000000 3 C 2.401302 2.646875 0.000000 4 C 1.346094 2.407067 1.500672 0.000000 5 H 1.085309 2.216602 3.433580 2.151840 0.000000 6 H 2.161635 3.436090 2.236677 1.080133 2.584780 7 H 3.371986 3.752612 1.106214 2.209462 4.328578 8 H 2.180752 1.097821 3.744368 3.364370 2.465678 9 O 2.828627 2.692213 1.479751 2.359516 3.794066 10 O 3.938151 2.772359 3.789916 4.373890 4.678267 11 S 2.757042 2.012523 2.707294 3.071940 3.534293 12 C 2.877494 2.486637 1.518997 2.519450 3.927270 13 C 2.503884 1.497596 2.494980 2.886797 3.401246 14 C 3.681431 2.493219 3.763316 4.199573 4.424426 15 H 4.061998 2.774860 4.621271 4.846624 4.606352 16 H 4.587457 3.493196 4.238953 4.901071 5.387837 17 C 4.182426 3.759090 2.500276 3.677730 5.212694 18 H 4.887246 4.242056 3.504960 4.584738 5.871956 19 H 4.824273 4.614271 2.773754 4.049836 5.857048 6 7 8 9 10 6 H 0.000000 7 H 2.497772 0.000000 8 H 4.318124 4.849783 0.000000 9 O 3.109010 2.037658 3.662360 0.000000 10 O 5.359550 4.609447 3.004613 2.757015 0.000000 11 S 3.993877 3.571766 2.598460 1.641767 1.446837 12 C 3.410450 2.222662 3.462527 2.369734 3.603178 13 C 3.930760 3.484017 2.188515 2.893643 3.020972 14 C 5.224690 4.669804 2.681087 4.064974 3.428314 15 H 5.875454 5.602049 2.510644 4.771554 3.618311 16 H 5.881304 4.977152 3.760442 4.630431 4.077348 17 C 4.408588 2.699720 4.654580 3.317373 4.434557 18 H 5.368964 3.781310 4.969226 4.197710 4.760267 19 H 4.581360 2.518016 5.585281 3.626748 5.153200 11 12 13 14 15 11 S 0.000000 12 C 3.012747 0.000000 13 C 2.671814 1.484620 0.000000 14 C 3.594074 2.488172 1.337834 0.000000 15 H 3.964045 3.486758 2.133433 1.079994 0.000000 16 H 4.377153 2.776022 2.133802 1.080461 1.801364 17 C 4.108391 1.334446 2.501588 2.990314 4.069995 18 H 4.717734 2.129694 2.796944 2.770732 3.800212 19 H 4.733235 2.133093 3.497532 4.069956 5.149211 16 17 18 19 16 H 0.000000 17 C 2.763670 0.000000 18 H 2.170069 1.082573 0.000000 19 H 3.794748 1.080680 1.804450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160237 1.1460002 0.9587995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1288778205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239260473900E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742570 0.001671646 -0.001344384 2 6 0.011112127 0.001666260 -0.013565070 3 6 0.006042286 0.002693222 -0.004550923 4 6 -0.000541450 0.001778874 0.000410910 5 1 -0.001144085 0.000873905 0.000447721 6 1 -0.001403228 0.000551501 0.000393113 7 1 0.000010500 0.000059154 -0.000039990 8 1 0.000839140 0.000147747 -0.000926658 9 8 -0.005925686 -0.003035012 -0.006419502 10 8 -0.006639491 -0.001775758 -0.002209751 11 16 -0.002453644 -0.003145130 0.025869978 12 6 0.000696646 0.000896447 -0.000920662 13 6 0.001567332 0.001001010 -0.001920425 14 6 -0.000415588 -0.000893390 0.002613442 15 1 0.000241864 0.000020621 -0.000050464 16 1 -0.000500091 -0.000293487 0.000764640 17 6 -0.001770775 -0.001695704 0.001151372 18 1 -0.000582976 -0.000418395 0.000366997 19 1 0.000124547 -0.000103508 -0.000070345 ------------------------------------------------------------------- Cartesian Forces: Max 0.025869978 RMS 0.004661746 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 = 0.000004266 at pt 33 Maximum DWI gradient std dev = 0.006759175 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04843 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168823 -1.303627 1.583897 2 6 0 0.381144 0.132597 1.279885 3 6 0 -0.732405 -1.293265 -0.643129 4 6 0 -0.416699 -2.041199 0.624071 5 1 0 0.520494 -1.695679 2.532102 6 1 0 -0.609033 -3.102832 0.670609 7 1 0 -1.169058 -1.912036 -1.450500 8 1 0 0.860866 0.702815 2.088630 9 8 0 0.568733 -0.893965 -1.190197 10 8 0 1.794567 1.509647 -0.626647 11 16 0 1.545477 0.117062 -0.312354 12 6 0 -1.463050 0.015180 -0.382547 13 6 0 -0.820078 0.813790 0.690620 14 6 0 -1.170724 2.068275 0.993743 15 1 0 -0.672499 2.662664 1.745350 16 1 0 -1.975793 2.596773 0.503295 17 6 0 -2.468868 0.433768 -1.152729 18 1 0 -2.948830 1.396399 -1.031330 19 1 0 -2.887271 -0.148728 -1.961253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483322 0.000000 3 C 2.402491 2.640276 0.000000 4 C 1.344662 2.406664 1.504949 0.000000 5 H 1.084652 2.220374 3.437119 2.153671 0.000000 6 H 2.162474 3.437975 2.239567 1.079918 2.592502 7 H 3.371595 3.746819 1.106974 2.210559 4.331572 8 H 2.181625 1.099704 3.739700 3.362546 2.462783 9 O 2.832552 2.681478 1.466861 2.361946 3.807963 10 O 3.929893 2.743883 3.773880 4.366062 4.677080 11 S 2.740310 1.972596 2.699478 3.063514 3.525273 12 C 2.875616 2.485663 1.521110 2.517306 3.918759 13 C 2.501864 1.501396 2.495247 2.884113 3.389045 14 C 3.675920 2.497403 3.764495 4.194399 4.403875 15 H 4.057753 2.779939 4.621450 4.842420 4.586652 16 H 4.580415 3.497200 4.241781 4.894502 5.364015 17 C 4.179124 3.759107 2.501528 3.673401 5.200847 18 H 4.883576 4.245897 3.506784 4.579205 5.856211 19 H 4.820953 4.611579 2.773241 4.045871 5.847748 6 7 8 9 10 6 H 0.000000 7 H 2.496142 0.000000 8 H 4.319067 4.845975 0.000000 9 O 3.119107 2.030799 3.658654 0.000000 10 O 5.360515 4.601056 2.982533 2.756375 0.000000 11 S 3.996980 3.575096 2.564473 1.657351 1.449179 12 C 3.400071 2.222862 3.461234 2.367907 3.592364 13 C 3.922355 3.483721 2.189136 2.895288 3.009282 14 C 5.211550 4.670888 2.681532 4.070647 3.425008 15 H 5.865155 5.602491 2.511982 4.775741 3.611404 16 H 5.863576 4.979708 3.761249 4.639804 4.083409 17 C 4.392162 2.698327 4.654666 3.315312 4.428448 18 H 5.349236 3.780083 4.972825 4.200506 4.761975 19 H 4.565501 2.514434 5.583476 3.618545 5.143052 11 12 13 14 15 11 S 0.000000 12 C 3.011070 0.000000 13 C 2.662187 1.484210 0.000000 14 C 3.590386 2.488941 1.337373 0.000000 15 H 3.953942 3.487419 2.133675 1.080019 0.000000 16 H 4.383332 2.777093 2.133026 1.080734 1.801560 17 C 4.113575 1.334191 2.502172 2.994016 4.073547 18 H 4.727835 2.129842 2.799309 2.777409 3.807239 19 H 4.736958 2.132506 3.497451 4.073529 5.152480 16 17 18 19 16 H 0.000000 17 C 2.768417 0.000000 18 H 2.177791 1.082478 0.000000 19 H 3.800338 1.080774 1.804428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202035 1.1486432 0.9608855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3408773681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000498 0.000110 0.000226 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262054644982E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451999 0.002223401 -0.001411578 2 6 0.007731334 0.001534132 -0.009322238 3 6 0.003162568 0.001472608 -0.003236834 4 6 -0.001173310 0.002046137 0.000157551 5 1 -0.000787596 0.000723644 0.000214445 6 1 -0.001028535 0.000509274 0.000351793 7 1 -0.000011573 0.000024757 -0.000052632 8 1 0.000604457 0.000173257 -0.000645649 9 8 -0.002378228 -0.000873656 -0.006122637 10 8 -0.006641192 -0.002178588 -0.002491720 11 16 0.000487487 -0.003771338 0.020677702 12 6 0.000657196 0.000652774 -0.000976695 13 6 0.001782915 0.000967176 -0.002098934 14 6 -0.000375249 -0.001056376 0.002689644 15 1 0.000209119 -0.000031638 0.000001248 16 1 -0.000437323 -0.000296808 0.000770958 17 6 -0.001800552 -0.001630810 0.001187235 18 1 -0.000472781 -0.000355780 0.000298147 19 1 0.000019264 -0.000132163 0.000010196 ------------------------------------------------------------------- Cartesian Forces: Max 0.020677702 RMS 0.003642722 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007041794 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35258 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169245 -1.298285 1.580570 2 6 0 0.395866 0.136348 1.262514 3 6 0 -0.726507 -1.290260 -0.649941 4 6 0 -0.419745 -2.035888 0.624229 5 1 0 0.503724 -1.679834 2.538643 6 1 0 -0.633897 -3.092797 0.679553 7 1 0 -1.168835 -1.911561 -1.452793 8 1 0 0.873766 0.707414 2.074197 9 8 0 0.566338 -0.894237 -1.200038 10 8 0 1.782983 1.505650 -0.631438 11 16 0 1.547100 0.113390 -0.296399 12 6 0 -1.461499 0.016563 -0.384979 13 6 0 -0.816015 0.815958 0.685699 14 6 0 -1.171626 2.065740 1.000137 15 1 0 -0.667198 2.661134 1.746835 16 1 0 -1.988026 2.589859 0.523476 17 6 0 -2.473178 0.429992 -1.149892 18 1 0 -2.960991 1.387923 -1.023722 19 1 0 -2.888360 -0.152930 -1.959897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486838 0.000000 3 C 2.403668 2.636743 0.000000 4 C 1.343710 2.406499 1.507837 0.000000 5 H 1.084140 2.222309 3.439812 2.155122 0.000000 6 H 2.162670 3.439132 2.241711 1.079805 2.597472 7 H 3.371626 3.743676 1.107357 2.211473 4.333903 8 H 2.182395 1.101515 3.737982 3.361738 2.459999 9 O 2.837732 2.674944 1.459756 2.367208 3.820840 10 O 3.919079 2.717744 3.756993 4.355594 4.672604 11 S 2.722926 1.938060 2.695276 3.055393 3.513082 12 C 2.872548 2.485636 1.522566 2.513226 3.909914 13 C 2.498310 1.504408 2.495616 2.879901 3.376994 14 C 3.667629 2.499686 3.766116 4.186882 4.382137 15 H 4.050220 2.781945 4.621858 4.835648 4.565306 16 H 4.570441 3.499834 4.245429 4.885406 5.338539 17 C 4.174298 3.759966 2.502015 3.666695 5.188314 18 H 4.878158 4.249918 3.507891 4.571231 5.840020 19 H 4.816191 4.610179 2.771843 4.039467 5.837340 6 7 8 9 10 6 H 0.000000 7 H 2.495671 0.000000 8 H 4.319686 4.844679 0.000000 9 O 3.131627 2.027230 3.657925 0.000000 10 O 5.357772 4.589683 2.963835 2.750089 0.000000 11 S 3.998607 3.579662 2.534950 1.671458 1.451303 12 C 3.389140 2.223408 3.460965 2.367700 3.578378 13 C 3.913000 3.483818 2.189765 2.896838 2.994214 14 C 5.196386 4.672879 2.679978 4.077101 3.421323 15 H 5.852172 5.603464 2.509732 4.779785 3.604819 16 H 5.843852 4.983924 3.760079 4.651259 4.090214 17 C 4.374913 2.697393 4.655507 3.315834 4.420492 18 H 5.328542 3.779223 4.976500 4.204925 4.761622 19 H 4.548859 2.511315 5.582804 3.614119 5.131972 11 12 13 14 15 11 S 0.000000 12 C 3.011460 0.000000 13 C 2.653759 1.483924 0.000000 14 C 3.589450 2.490321 1.336894 0.000000 15 H 3.945748 3.488452 2.133737 1.080046 0.000000 16 H 4.393429 2.779276 2.132288 1.080933 1.801743 17 C 4.122054 1.333983 2.502908 2.998722 4.078062 18 H 4.740920 2.130046 2.801818 2.785187 3.815565 19 H 4.744624 2.131907 3.497504 4.078171 5.156780 16 17 18 19 16 H 0.000000 17 C 2.774988 0.000000 18 H 2.187494 1.082365 0.000000 19 H 3.807970 1.080871 1.804419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248454 1.1502345 0.9630664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5366095951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000523 0.000096 0.000305 Rot= 1.000000 0.000051 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279192905743E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031954 0.002206291 -0.001146548 2 6 0.004544767 0.001417565 -0.005241034 3 6 0.001938252 0.001050276 -0.002500952 4 6 -0.001359457 0.002133618 -0.000093172 5 1 -0.000489351 0.000508760 0.000069226 6 1 -0.000701133 0.000441762 0.000253758 7 1 0.000032746 0.000026578 -0.000086433 8 1 0.000331704 0.000172295 -0.000347717 9 8 -0.000502343 0.000393637 -0.004776591 10 8 -0.006190375 -0.002417740 -0.002782496 11 16 0.003032436 -0.004095725 0.014803506 12 6 0.000614399 0.000555509 -0.001057455 13 6 0.001558706 0.000923561 -0.001962011 14 6 -0.000425473 -0.001045089 0.002584375 15 1 0.000139112 -0.000081556 0.000073536 16 1 -0.000323271 -0.000255979 0.000693824 17 6 -0.001784010 -0.001496624 0.001192918 18 1 -0.000365627 -0.000285041 0.000238853 19 1 -0.000083037 -0.000152098 0.000084412 ------------------------------------------------------------------- Cartesian Forces: Max 0.014803506 RMS 0.002715570 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.008023038 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65642 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168408 -1.291765 1.577455 2 6 0 0.406756 0.140817 1.250502 3 6 0 -0.721028 -1.286752 -0.657224 4 6 0 -0.423877 -2.028827 0.623553 5 1 0 0.489551 -1.666033 2.542551 6 1 0 -0.656396 -3.081326 0.687141 7 1 0 -1.166372 -1.910168 -1.457067 8 1 0 0.881862 0.713129 2.064880 9 8 0 0.566610 -0.892478 -1.209648 10 8 0 1.768900 1.499905 -0.638715 11 16 0 1.551751 0.108255 -0.281528 12 6 0 -1.459462 0.018421 -0.388466 13 6 0 -0.811669 0.818636 0.679981 14 6 0 -1.173181 2.062672 1.008269 15 1 0 -0.663291 2.657412 1.751817 16 1 0 -2.000367 2.583112 0.546256 17 6 0 -2.478986 0.425397 -1.146075 18 1 0 -2.974061 1.378843 -1.015239 19 1 0 -2.893160 -0.159057 -1.955593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488623 0.000000 3 C 2.405185 2.636146 0.000000 4 C 1.343128 2.406319 1.509756 0.000000 5 H 1.083799 2.222825 3.442080 2.156044 0.000000 6 H 2.162287 3.439458 2.243210 1.079751 2.599768 7 H 3.372297 3.743287 1.107577 2.212319 4.335739 8 H 2.183163 1.102941 3.738801 3.361652 2.458147 9 O 2.843579 2.673123 1.455553 2.373390 3.831882 10 O 3.907225 2.696609 3.737050 4.342067 4.666942 11 S 2.707308 1.912901 2.693087 3.047852 3.500256 12 C 2.869041 2.486758 1.523481 2.507558 3.902166 13 C 2.493953 1.506483 2.495795 2.874302 3.366886 14 C 3.657332 2.499681 3.767884 4.177299 4.361414 15 H 4.039570 2.780210 4.622039 4.826089 4.543840 16 H 4.558687 3.500715 4.249814 4.874554 5.314143 17 C 4.168328 3.761924 2.502169 3.657632 5.176124 18 H 4.871275 4.253964 3.508523 4.560843 5.824581 19 H 4.810266 4.610685 2.770491 4.030558 5.826407 6 7 8 9 10 6 H 0.000000 7 H 2.495860 0.000000 8 H 4.319987 4.845726 0.000000 9 O 3.143979 2.024879 3.660587 0.000000 10 O 5.350479 4.573196 2.952166 2.737693 0.000000 11 S 3.998457 3.583869 2.514012 1.683264 1.453074 12 C 3.377910 2.224245 3.461694 2.368343 3.560863 13 C 3.903058 3.484129 2.190234 2.897975 2.976982 14 C 5.179855 4.675615 2.675985 4.083985 3.418348 15 H 5.836668 5.604713 2.503147 4.783790 3.601392 16 H 5.823398 4.989831 3.756368 4.663936 4.096934 17 C 4.356561 2.697135 4.657073 3.319110 4.410954 18 H 5.306861 3.778961 4.979804 4.211062 4.759423 19 H 4.530653 2.509326 5.583521 3.614464 5.120657 11 12 13 14 15 11 S 0.000000 12 C 3.014451 0.000000 13 C 2.648564 1.483765 0.000000 14 C 3.592850 2.492345 1.336447 0.000000 15 H 3.941967 3.489838 2.133529 1.080077 0.000000 16 H 4.407685 2.782790 2.131728 1.080995 1.801851 17 C 4.134593 1.333803 2.503810 3.004495 4.083677 18 H 4.757699 2.130164 2.804201 2.793810 3.825048 19 H 4.757225 2.131403 3.497819 4.083979 5.162335 16 17 18 19 16 H 0.000000 17 C 2.783665 0.000000 18 H 2.199229 1.082255 0.000000 19 H 3.817829 1.080947 1.804424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296468 1.1503860 0.9652598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7069814868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291727119202E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435919 0.001769153 -0.000665542 2 6 0.002223512 0.001173071 -0.002297076 3 6 0.001457382 0.001041384 -0.001958302 4 6 -0.001176216 0.001972403 -0.000344318 5 1 -0.000309746 0.000295982 0.000016599 6 1 -0.000441244 0.000348747 0.000124094 7 1 0.000082807 0.000052245 -0.000113215 8 1 0.000123859 0.000140043 -0.000135915 9 8 0.000628687 0.000912498 -0.003089898 10 8 -0.005241082 -0.002497572 -0.003022534 11 16 0.004316119 -0.003850743 0.009581939 12 6 0.000558637 0.000629165 -0.001085132 13 6 0.001062943 0.000865488 -0.001506731 14 6 -0.000556860 -0.000881814 0.002300814 15 1 0.000044692 -0.000112474 0.000148706 16 1 -0.000200421 -0.000181140 0.000538586 17 6 -0.001703158 -0.001296253 0.001174931 18 1 -0.000287906 -0.000226020 0.000200570 19 1 -0.000146087 -0.000154162 0.000132423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009581939 RMS 0.001992483 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 = 0.000000997 at pt 33 Maximum DWI gradient std dev = 0.008717643 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 = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95976 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165490 -1.285231 1.575399 2 6 0 0.413451 0.145362 1.244030 3 6 0 -0.715141 -1.281864 -0.664830 4 6 0 -0.428283 -2.020696 0.621622 5 1 0 0.476125 -1.655925 2.545085 6 1 0 -0.674978 -3.069574 0.690870 7 1 0 -1.161060 -1.906637 -1.463536 8 1 0 0.885102 0.718841 2.060750 9 8 0 0.569966 -0.889500 -1.217349 10 8 0 1.753756 1.492380 -0.649124 11 16 0 1.558893 0.102204 -0.268836 12 6 0 -1.456887 0.021369 -0.392907 13 6 0 -0.807942 0.821814 0.674612 14 6 0 -1.175925 2.059548 1.017750 15 1 0 -0.663102 2.651532 1.761529 16 1 0 -2.011206 2.577881 0.568283 17 6 0 -2.486338 0.420261 -1.141105 18 1 0 -2.988566 1.369168 -1.005316 19 1 0 -2.901486 -0.166800 -1.948300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489257 0.000000 3 C 2.407104 2.637127 0.000000 4 C 1.342820 2.405767 1.511000 0.000000 5 H 1.083605 2.222905 3.444211 2.156553 0.000000 6 H 2.161633 3.438964 2.243979 1.079721 2.600299 7 H 3.373574 3.744422 1.107753 2.213110 4.337312 8 H 2.183967 1.103795 3.740640 3.361716 2.457917 9 O 2.849498 2.674663 1.452834 2.378638 3.840849 10 O 3.896950 2.682333 3.713776 4.326407 4.663383 11 S 2.695876 1.898068 2.691410 3.041133 3.490208 12 C 2.865927 2.488594 1.523990 2.501465 3.896363 13 C 2.489704 1.507854 2.495631 2.868242 3.359566 14 C 3.646630 2.498284 3.769407 4.167047 4.343589 15 H 4.027321 2.776267 4.621854 4.815002 4.523935 16 H 4.547078 3.500391 4.254172 4.863682 5.293361 17 C 4.161765 3.764733 2.502240 3.647064 5.164759 18 H 4.863537 4.258049 3.508897 4.548973 5.810389 19 H 4.803507 4.612724 2.769615 4.019722 5.815175 6 7 8 9 10 6 H 0.000000 7 H 2.496029 0.000000 8 H 4.320012 4.847732 0.000000 9 O 3.153396 2.022777 3.664969 0.000000 10 O 5.339078 4.551125 2.948956 2.719851 0.000000 11 S 3.996422 3.586209 2.502240 1.691488 1.454366 12 C 3.367474 2.225076 3.462919 2.370130 3.540868 13 C 3.893692 3.484366 2.190520 2.899437 2.960445 14 C 5.163883 4.678421 2.670801 4.091538 3.418067 15 H 5.820438 5.605882 2.494346 4.788849 3.605009 16 H 5.804677 4.996192 3.751278 4.676928 4.103088 17 C 4.337753 2.697179 4.659145 3.326001 4.401123 18 H 5.285088 3.778973 4.982870 4.220153 4.757276 19 H 4.510948 2.508209 5.585256 3.620437 5.109992 11 12 13 14 15 11 S 0.000000 12 C 3.019413 0.000000 13 C 2.647610 1.483724 0.000000 14 C 3.600795 2.494607 1.336092 0.000000 15 H 3.944453 3.491339 2.133129 1.080111 0.000000 16 H 4.424403 2.786918 2.131413 1.080918 1.801845 17 C 4.150410 1.333674 2.505012 3.010830 4.089993 18 H 4.777759 2.130176 2.806578 2.802694 3.835059 19 H 4.773672 2.131084 3.498564 4.090432 5.168770 16 17 18 19 16 H 0.000000 17 C 2.793400 0.000000 18 H 2.211885 1.082171 0.000000 19 H 3.828715 1.080996 1.804438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342378 1.1489873 0.9672064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8372874781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301022641588E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798039 0.001225250 -0.000272502 2 6 0.000962343 0.000835037 -0.000816651 3 6 0.001217987 0.001098803 -0.001507589 4 6 -0.000865048 0.001596979 -0.000531060 5 1 -0.000239413 0.000154058 0.000011749 6 1 -0.000263195 0.000240894 0.000015359 7 1 0.000103776 0.000080697 -0.000119752 8 1 0.000025064 0.000090287 -0.000036247 9 8 0.001329287 0.000829577 -0.001664437 10 8 -0.003968375 -0.002393036 -0.003105774 11 16 0.004170206 -0.003034209 0.005987424 12 6 0.000478080 0.000750870 -0.000990223 13 6 0.000603564 0.000788573 -0.000940036 14 6 -0.000682626 -0.000666753 0.001927557 15 1 -0.000039902 -0.000115977 0.000192599 16 1 -0.000124106 -0.000105765 0.000362711 17 6 -0.001517951 -0.001052688 0.001156285 18 1 -0.000238729 -0.000187805 0.000182658 19 1 -0.000152925 -0.000134789 0.000147929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987424 RMS 0.001483873 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810443 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26332 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160245 -1.279512 1.574324 2 6 0 0.417043 0.149360 1.241149 3 6 0 -0.708678 -1.275550 -0.672502 4 6 0 -0.432482 -2.012637 0.618303 5 1 0 0.461142 -1.649049 2.547390 6 1 0 -0.689477 -3.058865 0.689931 7 1 0 -1.153740 -1.900491 -1.471785 8 1 0 0.885526 0.723301 2.059912 9 8 0 0.576445 -0.886781 -1.222344 10 8 0 1.739612 1.483528 -0.662657 11 16 0 1.566981 0.096344 -0.258280 12 6 0 -1.453798 0.025588 -0.397715 13 6 0 -0.805178 0.825429 0.670521 14 6 0 -1.180137 2.056735 1.027963 15 1 0 -0.667681 2.644492 1.775379 16 1 0 -2.020458 2.574263 0.587306 17 6 0 -2.494717 0.415034 -1.134820 18 1 0 -3.004772 1.358841 -0.993222 19 1 0 -2.911649 -0.175136 -1.938863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489506 0.000000 3 C 2.408998 2.638120 0.000000 4 C 1.342674 2.404966 1.511872 0.000000 5 H 1.083491 2.223170 3.446112 2.156882 0.000000 6 H 2.161082 3.438159 2.244283 1.079709 2.600319 7 H 3.375049 3.745566 1.107920 2.213878 4.338760 8 H 2.184740 1.104200 3.742055 3.361657 2.458817 9 O 2.854612 2.677274 1.450865 2.381903 3.847758 10 O 3.890100 2.674635 3.688730 4.310686 4.663896 11 S 2.688927 1.890359 2.689293 3.035465 3.484403 12 C 2.863103 2.490229 1.524359 2.495944 3.891664 13 C 2.485896 1.508810 2.495422 2.862908 3.353989 14 C 3.636713 2.496901 3.770673 4.157715 4.328428 15 H 4.015433 2.772673 4.621746 4.804477 4.506078 16 H 4.536657 3.499868 4.257809 4.854099 5.276043 17 C 4.154488 3.767514 2.502348 3.635909 5.153272 18 H 4.854949 4.261934 3.509262 4.536579 5.796196 19 H 4.795692 4.614972 2.769054 4.007714 5.802982 6 7 8 9 10 6 H 0.000000 7 H 2.496074 0.000000 8 H 4.319984 4.849307 0.000000 9 O 3.158687 2.020735 3.668937 0.000000 10 O 5.325721 4.525236 2.952930 2.698994 0.000000 11 S 3.993251 3.586401 2.496292 1.696206 1.455198 12 C 3.358721 2.225633 3.463982 2.373671 3.520461 13 C 3.886065 3.484482 2.190734 2.902323 2.947272 14 C 5.150183 4.680714 2.666446 4.100457 3.422236 15 H 5.805770 5.606889 2.486843 4.796257 3.617585 16 H 5.789143 5.001448 3.746915 4.690156 4.109773 17 C 4.319327 2.696929 4.661264 3.336828 4.392511 18 H 5.264002 3.778702 4.985976 4.233253 4.757520 19 H 4.490490 2.507041 5.587122 3.631341 5.100401 11 12 13 14 15 11 S 0.000000 12 C 3.024823 0.000000 13 C 2.649787 1.483773 0.000000 14 C 3.611678 2.496599 1.335843 0.000000 15 H 3.952537 3.492704 2.132747 1.080139 0.000000 16 H 4.441263 2.790541 2.131256 1.080811 1.801792 17 C 4.167407 1.333606 2.506437 3.016775 4.096072 18 H 4.799476 2.130191 2.809054 2.810967 3.844483 19 H 4.791261 2.130905 3.499605 4.096515 5.175064 16 17 18 19 16 H 0.000000 17 C 2.802305 0.000000 18 H 2.223555 1.082117 0.000000 19 H 3.838613 1.081026 1.804437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384597 1.1464393 0.9686738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9247642274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308126923898E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000956546 0.000793734 -0.000117505 2 6 0.000386136 0.000546980 -0.000256425 3 6 0.001018884 0.001031421 -0.001165758 4 6 -0.000631636 0.001165470 -0.000610493 5 1 -0.000213191 0.000084521 0.000007438 6 1 -0.000160657 0.000153231 -0.000043564 7 1 0.000098110 0.000094494 -0.000111729 8 1 -0.000005431 0.000047478 0.000000790 9 8 0.001608663 0.000434323 -0.000730795 10 8 -0.002686677 -0.002112410 -0.002967197 11 16 0.003305217 -0.001985171 0.003862220 12 6 0.000392684 0.000773196 -0.000804634 13 6 0.000313866 0.000693725 -0.000490964 14 6 -0.000736334 -0.000483265 0.001559998 15 1 -0.000089861 -0.000102960 0.000187969 16 1 -0.000092943 -0.000059068 0.000231929 17 6 -0.001230106 -0.000808627 0.001134034 18 1 -0.000194117 -0.000164311 0.000174772 19 1 -0.000126063 -0.000102762 0.000139913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862220 RMS 0.001112309 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009952507 at pt 36 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56738 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153070 -1.274723 1.573463 2 6 0 0.418741 0.152769 1.239987 3 6 0 -0.701853 -1.268432 -0.680241 4 6 0 -0.436697 -2.005331 0.613781 5 1 0 0.443961 -1.644148 2.549516 6 1 0 -0.701369 -3.049632 0.685413 7 1 0 -1.145590 -1.892224 -1.481373 8 1 0 0.884701 0.726099 2.060840 9 8 0 0.585431 -0.885558 -1.224818 10 8 0 1.727895 1.473980 -0.678814 11 16 0 1.574858 0.091561 -0.249210 12 6 0 -1.450220 0.030662 -0.402353 13 6 0 -0.803243 0.829385 0.667845 14 6 0 -1.185797 2.054242 1.038545 15 1 0 -0.676313 2.637256 1.791692 16 1 0 -2.029285 2.571375 0.603677 17 6 0 -2.503419 0.410024 -1.127105 18 1 0 -3.022099 1.347980 -0.978381 19 1 0 -2.922190 -0.183023 -1.928096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489805 0.000000 3 C 2.410418 2.638715 0.000000 4 C 1.342611 2.404434 1.512555 0.000000 5 H 1.083407 2.223603 3.447518 2.157100 0.000000 6 H 2.160788 3.437669 2.244479 1.079697 2.600394 7 H 3.376366 3.746321 1.108075 2.214721 4.340078 8 H 2.185431 1.104367 3.742838 3.361664 2.459903 9 O 2.858105 2.679771 1.449226 2.383083 3.852411 10 O 3.886926 2.672317 3.663946 4.296728 4.668332 11 S 2.685209 1.886282 2.686779 3.031182 3.482022 12 C 2.859793 2.491025 1.524769 2.490989 3.886700 13 C 2.482327 1.509438 2.495687 2.858828 3.348816 14 C 3.627769 2.496142 3.772081 4.149905 4.314769 15 H 4.004882 2.770596 4.622284 4.795676 4.489959 16 H 4.527210 3.499626 4.260826 4.845893 5.260595 17 C 4.145886 3.769393 2.502507 3.624357 5.140448 18 H 4.844809 4.264864 3.509707 4.523713 5.780351 19 H 4.786434 4.616419 2.768601 3.994950 5.789202 6 7 8 9 10 6 H 0.000000 7 H 2.496375 0.000000 8 H 4.320135 4.850254 0.000000 9 O 3.160388 2.018818 3.671860 0.000000 10 O 5.312768 4.498037 2.962433 2.677829 0.000000 11 S 3.990216 3.585312 2.493048 1.698688 1.455700 12 C 3.351451 2.225887 3.464507 2.379030 3.501430 13 C 3.880395 3.484752 2.190949 2.907167 2.938648 14 C 5.138960 4.682542 2.663834 4.111264 3.431564 15 H 5.793547 5.607973 2.482282 4.806408 3.638245 16 H 5.776310 5.005204 3.744286 4.704309 4.118915 17 C 4.301374 2.696210 4.662859 3.350981 4.385999 18 H 5.243376 3.777990 4.988656 4.250141 4.761098 19 H 4.469891 2.505442 5.588429 3.645759 5.092117 11 12 13 14 15 11 S 0.000000 12 C 3.029564 0.000000 13 C 2.653439 1.483867 0.000000 14 C 3.623762 2.498196 1.335680 0.000000 15 H 3.964040 3.493866 2.132496 1.080143 0.000000 16 H 4.457212 2.793320 2.131156 1.080745 1.801736 17 C 4.183833 1.333570 2.507650 3.021527 4.101007 18 H 4.821026 2.130244 2.811107 2.817588 3.852045 19 H 4.808066 2.130786 3.500545 4.101387 5.180228 16 17 18 19 16 H 0.000000 17 C 2.809243 0.000000 18 H 2.232774 1.082086 0.000000 19 H 3.846279 1.081046 1.804414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423407 1.1432198 0.9695505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9742319629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313607461123E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922764 0.000506265 -0.000113505 2 6 0.000131171 0.000360793 -0.000074918 3 6 0.000806429 0.000845911 -0.000901749 4 6 -0.000508352 0.000803094 -0.000584331 5 1 -0.000184069 0.000052386 -0.000004811 6 1 -0.000107777 0.000098356 -0.000060536 7 1 0.000081347 0.000090900 -0.000095919 8 1 -0.000012793 0.000020396 0.000013026 9 8 0.001551669 0.000037704 -0.000200814 10 8 -0.001620027 -0.001733637 -0.002606579 11 16 0.002373916 -0.001050670 0.002574111 12 6 0.000303201 0.000680572 -0.000609272 13 6 0.000147542 0.000582501 -0.000217657 14 6 -0.000712416 -0.000363507 0.001227898 15 1 -0.000105201 -0.000086253 0.000153626 16 1 -0.000078288 -0.000039650 0.000154666 17 6 -0.000907121 -0.000590551 0.001063723 18 1 -0.000142335 -0.000144734 0.000162792 19 1 -0.000094130 -0.000069874 0.000120248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606579 RMS 0.000826937 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012711729 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87176 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144676 -1.270637 1.572186 2 6 0 0.419331 0.155828 1.239471 3 6 0 -0.695006 -1.261166 -0.688059 4 6 0 -0.441406 -1.998858 0.608471 5 1 0 0.425460 -1.640344 2.551009 6 1 0 -0.712450 -3.041572 0.678964 7 1 0 -1.137312 -1.882691 -1.491917 8 1 0 0.883242 0.727525 2.062704 9 8 0 0.596091 -0.886278 -1.225219 10 8 0 1.719205 1.464253 -0.696803 11 16 0 1.582133 0.088204 -0.241161 12 6 0 -1.446280 0.036047 -0.406637 13 6 0 -0.801966 0.833505 0.666256 14 6 0 -1.192781 2.051805 1.049385 15 1 0 -0.687808 2.630098 1.809145 16 1 0 -2.038742 2.568333 0.618693 17 6 0 -2.511980 0.405381 -1.118110 18 1 0 -3.039553 1.336956 -0.960891 19 1 0 -2.932639 -0.189862 -1.916490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490281 0.000000 3 C 2.411195 2.639127 0.000000 4 C 1.342589 2.404517 1.513107 0.000000 5 H 1.083336 2.224051 3.448301 2.157183 0.000000 6 H 2.160723 3.437800 2.244750 1.079670 2.600544 7 H 3.377400 3.746890 1.108204 2.215719 4.341226 8 H 2.186033 1.104429 3.743322 3.361942 2.460653 9 O 2.859543 2.681778 1.447762 2.382574 3.854560 10 O 3.886783 2.674099 3.640934 4.285455 4.675530 11 S 2.683461 1.883867 2.684377 3.028599 3.481664 12 C 2.855574 2.490888 1.525245 2.486173 3.880898 13 C 2.478761 1.509764 2.496649 2.855806 3.343471 14 C 3.619494 2.495950 3.773893 4.143289 4.301807 15 H 3.995612 2.769891 4.623636 4.788483 4.475088 16 H 4.518203 3.499667 4.263601 4.838474 5.245865 17 C 4.135765 3.770020 2.502742 3.612302 5.126010 18 H 4.832736 4.266208 3.510210 4.510092 5.762298 19 H 4.775856 4.616849 2.768345 3.981726 5.774017 6 7 8 9 10 6 H 0.000000 7 H 2.497246 0.000000 8 H 4.320540 4.850897 0.000000 9 O 3.159666 2.017090 3.673862 0.000000 10 O 5.301712 4.471457 2.975984 2.658121 0.000000 11 S 3.988388 3.583880 2.490979 1.700077 1.455991 12 C 3.344963 2.225949 3.464457 2.385800 3.484862 13 C 3.876132 3.485383 2.191170 2.913743 2.934634 14 C 5.129369 4.684181 2.662782 4.123860 3.445875 15 H 5.783231 5.609308 2.480378 4.818782 3.665062 16 H 5.764870 5.007881 3.743225 4.719820 4.131790 17 C 4.283605 2.695314 4.663570 3.367486 4.381967 18 H 5.222647 3.777120 4.990176 4.269724 4.767780 19 H 4.449480 2.503824 5.588965 3.662620 5.085606 11 12 13 14 15 11 S 0.000000 12 C 3.033379 0.000000 13 C 2.657595 1.483974 0.000000 14 C 3.636123 2.499508 1.335581 0.000000 15 H 3.977136 3.494863 2.132363 1.080119 0.000000 16 H 4.472262 2.795494 2.131080 1.080715 1.801669 17 C 4.198976 1.333536 2.508266 3.024736 4.104362 18 H 4.841216 2.130277 2.812093 2.821841 3.856945 19 H 4.823610 2.130717 3.501089 4.104703 5.183801 16 17 18 19 16 H 0.000000 17 C 2.814037 0.000000 18 H 2.238973 1.082074 0.000000 19 H 3.851473 1.081054 1.804376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460032 1.1395889 0.9698096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9915151338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317756805512E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757712 0.000325239 -0.000136308 2 6 0.000026988 0.000244121 -0.000032779 3 6 0.000589489 0.000622138 -0.000667548 4 6 -0.000433712 0.000539089 -0.000480075 5 1 -0.000143263 0.000035900 -0.000016112 6 1 -0.000079392 0.000066539 -0.000053940 7 1 0.000063308 0.000076245 -0.000074572 8 1 -0.000013083 0.000006619 0.000013219 9 8 0.001284765 -0.000199618 0.000071171 10 8 -0.000842961 -0.001334086 -0.002068744 11 16 0.001617892 -0.000395666 0.001679144 12 6 0.000197696 0.000534821 -0.000449336 13 6 0.000048596 0.000460741 -0.000078026 14 6 -0.000626548 -0.000302883 0.000927976 15 1 -0.000097981 -0.000071652 0.000112226 16 1 -0.000065803 -0.000033508 0.000108244 17 6 -0.000611720 -0.000407775 0.000911398 18 1 -0.000089476 -0.000123351 0.000138302 19 1 -0.000067085 -0.000042913 0.000095761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068744 RMS 0.000597167 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017043022 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17637 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135758 -1.266916 1.570302 2 6 0 0.419363 0.158789 1.238960 3 6 0 -0.688426 -1.254084 -0.695832 4 6 0 -0.446950 -1.992936 0.602884 5 1 0 0.406802 -1.637004 2.551653 6 1 0 -0.724063 -3.034095 0.672000 7 1 0 -1.129158 -1.872621 -1.502987 8 1 0 0.881488 0.728176 2.064820 9 8 0 0.607662 -0.888741 -1.223945 10 8 0 1.713636 1.454630 -0.715746 11 16 0 1.588901 0.086154 -0.233991 12 6 0 -1.442230 0.041431 -0.410676 13 6 0 -0.801236 0.837592 0.665316 14 6 0 -1.201085 2.048998 1.060594 15 1 0 -0.701467 2.622691 1.827293 16 1 0 -2.049551 2.564437 0.633562 17 6 0 -2.520279 0.401133 -1.108270 18 1 0 -3.056476 1.326106 -0.941520 19 1 0 -2.943055 -0.195593 -1.904417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490924 0.000000 3 C 2.411391 2.639475 0.000000 4 C 1.342591 2.405205 1.513564 0.000000 5 H 1.083272 2.224454 3.448523 2.157146 0.000000 6 H 2.160824 3.438514 2.245144 1.079621 2.600733 7 H 3.378165 3.747375 1.108301 2.216885 4.342211 8 H 2.186562 1.104448 3.743686 3.362507 2.460978 9 O 2.858939 2.683036 1.446452 2.380916 3.854268 10 O 3.888769 2.678660 3.620418 4.276988 4.684219 11 S 2.682890 1.882201 2.682490 3.027815 3.482304 12 C 2.850630 2.490101 1.525744 2.481237 3.874462 13 C 2.475058 1.509869 2.498111 2.853298 3.337851 14 C 3.611404 2.496108 3.776004 4.137083 4.288959 15 H 3.986983 2.770055 4.625550 4.782046 4.460713 16 H 4.509137 3.499883 4.266269 4.831037 5.231142 17 C 4.124520 3.769577 2.503105 3.599765 5.110464 18 H 4.819063 4.265979 3.510756 4.495648 5.742523 19 H 4.764504 4.616520 2.768471 3.968317 5.758104 6 7 8 9 10 6 H 0.000000 7 H 2.498738 0.000000 8 H 4.321161 4.851401 0.000000 9 O 3.157633 2.015546 3.674966 0.000000 10 O 5.293096 4.446551 2.991947 2.640612 0.000000 11 S 3.988305 3.582596 2.489409 1.700958 1.456150 12 C 3.338684 2.225927 3.464010 2.393467 3.471266 13 C 3.872462 3.486305 2.191380 2.921391 2.934731 14 C 5.120195 4.685746 2.662734 4.137753 3.464716 15 H 5.773599 5.610839 2.480192 4.832601 3.696503 16 H 5.753430 5.009935 3.743173 4.736618 4.148961 17 C 4.265741 2.694620 4.663419 3.385435 4.380636 18 H 5.201438 3.776461 4.990307 4.290830 4.777181 19 H 4.429328 2.502757 5.588857 3.681180 5.081431 11 12 13 14 15 11 S 0.000000 12 C 3.036606 0.000000 13 C 2.661986 1.484084 0.000000 14 C 3.648662 2.500623 1.335526 0.000000 15 H 3.991077 3.495732 2.132304 1.080078 0.000000 16 H 4.486966 2.797290 2.131030 1.080707 1.801588 17 C 4.212949 1.333496 2.508229 3.026500 4.106206 18 H 4.859795 2.130252 2.811880 2.823740 3.859213 19 H 4.838215 2.130708 3.501197 4.106572 5.185855 16 17 18 19 16 H 0.000000 17 C 2.816992 0.000000 18 H 2.242374 1.082076 0.000000 19 H 3.854536 1.081050 1.804329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496401 1.1355706 0.9694756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9821526571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 -0.000049 -0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320725745535E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527197 0.000212165 -0.000127247 2 6 -0.000001701 0.000163797 -0.000037933 3 6 0.000384319 0.000408999 -0.000441684 4 6 -0.000347892 0.000351683 -0.000333145 5 1 -0.000097133 0.000026702 -0.000020978 6 1 -0.000058229 0.000047096 -0.000037652 7 1 0.000046075 0.000056267 -0.000049256 8 1 -0.000009762 0.000001872 0.000007108 9 8 0.000902492 -0.000261486 0.000172332 10 8 -0.000331303 -0.000951778 -0.001421655 11 16 0.001039675 -0.000030762 0.000977675 12 6 0.000079975 0.000383505 -0.000324751 13 6 -0.000011935 0.000344776 -0.000015094 14 6 -0.000494283 -0.000275906 0.000651987 15 1 -0.000079163 -0.000060131 0.000072100 16 1 -0.000051032 -0.000031792 0.000075560 17 6 -0.000357456 -0.000261496 0.000682552 18 1 -0.000042155 -0.000099804 0.000101144 19 1 -0.000043295 -0.000023708 0.000068937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421655 RMS 0.000399231 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024201127 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 = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48115 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126892 -1.263047 1.567955 2 6 0 0.419299 0.161981 1.237942 3 6 0 -0.682348 -1.247272 -0.703313 4 6 0 -0.453407 -1.987092 0.597584 5 1 0 0.388890 -1.633339 2.551614 6 1 0 -0.736898 -3.026529 0.665694 7 1 0 -1.121296 -1.862590 -1.513982 8 1 0 0.879862 0.728895 2.066381 9 8 0 0.619402 -0.892457 -1.221444 10 8 0 1.711374 1.445167 -0.734797 11 16 0 1.595434 0.084982 -0.227820 12 6 0 -1.438358 0.046745 -0.414677 13 6 0 -0.801046 0.841529 0.664667 14 6 0 -1.211128 2.045239 1.072677 15 1 0 -0.717444 2.614328 1.846554 16 1 0 -2.062720 2.558840 0.649665 17 6 0 -2.528301 0.397234 -1.098268 18 1 0 -3.072564 1.315639 -0.921571 19 1 0 -2.953402 -0.200518 -1.892385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491682 0.000000 3 C 2.411178 2.639715 0.000000 4 C 1.342612 2.406281 1.513962 0.000000 5 H 1.083210 2.224822 3.448355 2.157043 0.000000 6 H 2.161036 3.439601 2.245643 1.079554 2.600975 7 H 3.378722 3.747720 1.108366 2.218173 4.343074 8 H 2.187059 1.104455 3.743921 3.363266 2.461028 9 O 2.856685 2.683367 1.445305 2.378656 3.852013 10 O 3.892001 2.684720 3.602794 4.271055 4.693257 11 S 2.683021 1.880872 2.681284 3.028618 3.483336 12 C 2.845416 2.489040 1.526219 2.476145 3.867868 13 C 2.471080 1.509858 2.499710 2.850693 3.331890 14 C 3.602825 2.496450 3.778145 4.130320 4.275424 15 H 3.978009 2.770667 4.627635 4.775217 4.445645 16 H 4.499386 3.500203 4.268778 4.822665 5.215570 17 C 4.112825 3.768497 2.503584 3.586936 5.094592 18 H 4.804568 4.264683 3.511307 4.480607 5.721988 19 H 4.753012 4.615784 2.768983 3.954967 5.742213 6 7 8 9 10 6 H 0.000000 7 H 2.500701 0.000000 8 H 4.321927 4.851745 0.000000 9 O 3.155170 2.014142 3.675107 0.000000 10 O 5.286915 4.424071 3.008497 2.625588 0.000000 11 S 3.989942 3.581601 2.487976 1.701562 1.456218 12 C 3.332306 2.225885 3.463398 2.401531 3.461051 13 C 3.868591 3.487310 2.191562 2.929469 2.938559 14 C 5.110123 4.687217 2.663165 4.152576 3.488275 15 H 5.763166 5.612406 2.480840 4.847402 3.732220 16 H 5.740593 5.011656 3.743605 4.754606 4.171425 17 C 4.247687 2.694307 4.662680 3.403897 4.382364 18 H 5.179688 3.776180 4.989368 4.312334 4.789334 19 H 4.409421 2.502455 5.588341 3.700523 5.080199 11 12 13 14 15 11 S 0.000000 12 C 3.039782 0.000000 13 C 2.666835 1.484194 0.000000 14 C 3.662061 2.501566 1.335499 0.000000 15 H 4.006248 3.496479 2.132290 1.080033 0.000000 16 H 4.502449 2.798798 2.131010 1.080710 1.801497 17 C 4.226153 1.333459 2.507738 3.027188 4.106907 18 H 4.877090 2.130178 2.810822 2.823877 3.859494 19 H 4.852236 2.130755 3.501001 4.107375 5.186765 16 17 18 19 16 H 0.000000 17 C 2.818612 0.000000 18 H 2.243683 1.082086 0.000000 19 H 3.856084 1.081037 1.804276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534721 1.1309747 0.9685916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9488583374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000853 -0.000051 0.000538 Rot= 1.000000 -0.000181 -0.000050 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322591711810E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278810 0.000136488 -0.000079850 2 6 0.000000798 0.000103774 -0.000046696 3 6 0.000200909 0.000217301 -0.000224537 4 6 -0.000219330 0.000206989 -0.000174748 5 1 -0.000052040 0.000021072 -0.000019670 6 1 -0.000034663 0.000033159 -0.000019617 7 1 0.000028694 0.000033847 -0.000022424 8 1 -0.000004461 0.000002421 -0.000000472 9 8 0.000469500 -0.000193884 0.000147659 10 8 -0.000028058 -0.000596285 -0.000742507 11 16 0.000565395 0.000105850 0.000408689 12 6 -0.000031931 0.000242011 -0.000215060 13 6 -0.000053475 0.000254549 0.000019316 14 6 -0.000323598 -0.000257871 0.000387277 15 1 -0.000054530 -0.000050552 0.000033162 16 1 -0.000031638 -0.000031130 0.000048202 17 6 -0.000130806 -0.000142835 0.000404929 18 1 -0.000002202 -0.000074303 0.000055784 19 1 -0.000019756 -0.000010601 0.000040564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742507 RMS 0.000221143 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039981659 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78583 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119237 -1.257850 1.565750 2 6 0 0.419653 0.166336 1.235698 3 6 0 -0.677368 -1.240983 -0.709617 4 6 0 -0.460048 -1.980634 0.593793 5 1 0 0.373582 -1.627527 2.551568 6 1 0 -0.750092 -3.018176 0.662067 7 1 0 -1.114692 -1.853840 -1.523078 8 1 0 0.879273 0.731643 2.065777 9 8 0 0.629648 -0.896599 -1.218724 10 8 0 1.714329 1.435648 -0.752792 11 16 0 1.601789 0.083780 -0.223440 12 6 0 -1.435143 0.051959 -0.418715 13 6 0 -0.801942 0.845191 0.664332 14 6 0 -1.225021 2.039187 1.087400 15 1 0 -0.738032 2.603527 1.868903 16 1 0 -2.081580 2.549282 0.670168 17 6 0 -2.535198 0.394162 -1.090104 18 1 0 -3.086392 1.306690 -0.904692 19 1 0 -2.962173 -0.204478 -1.882525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.410843 2.639744 0.000000 4 C 1.342642 2.407363 1.514329 0.000000 5 H 1.083139 2.225215 3.448079 2.156967 0.000000 6 H 2.161278 3.440708 2.246157 1.079481 2.601300 7 H 3.379148 3.747821 1.108405 2.219409 4.343837 8 H 2.187640 1.104471 3.743955 3.364070 2.461179 9 O 2.853826 2.682930 1.444327 2.376508 3.849017 10 O 3.895496 2.690990 3.589768 4.267574 4.701004 11 S 2.683120 1.879719 2.680657 3.029991 3.483925 12 C 2.840739 2.488057 1.526613 2.471319 3.861961 13 C 2.466558 1.509833 2.501075 2.847307 3.325335 14 C 3.592534 2.496901 3.780040 4.121625 4.259590 15 H 3.966995 2.771477 4.629547 4.766310 4.427588 16 H 4.487752 3.500631 4.271033 4.812000 5.197424 17 C 4.102283 3.767280 2.503997 3.575110 5.080355 18 H 4.791243 4.263101 3.511707 4.466503 5.703226 19 H 4.742920 4.614928 2.769547 3.943034 5.728309 6 7 8 9 10 6 H 0.000000 7 H 2.502692 0.000000 8 H 4.322774 4.851855 0.000000 9 O 3.153117 2.012874 3.674430 0.000000 10 O 5.283156 4.406521 3.022792 2.614001 0.000000 11 S 3.992192 3.580879 2.486418 1.701996 1.456168 12 C 3.326126 2.225843 3.462830 2.408971 3.456208 13 C 3.863716 3.488172 2.191672 2.937547 2.947626 14 C 5.097390 4.688541 2.663634 4.168554 3.519992 15 H 5.749795 5.613869 2.481610 4.863627 3.775090 16 H 5.724466 5.013250 3.744087 4.774177 4.204036 17 C 4.230928 2.694219 4.661769 3.420359 4.388274 18 H 5.159215 3.776103 4.988073 4.331519 4.804855 19 H 4.391486 2.502556 5.587676 3.717639 5.082911 11 12 13 14 15 11 S 0.000000 12 C 3.043370 0.000000 13 C 2.673164 1.484302 0.000000 14 C 3.678691 2.502320 1.335518 0.000000 15 H 4.025145 3.497092 2.132327 1.079993 0.000000 16 H 4.521553 2.800030 2.131064 1.080728 1.801396 17 C 4.238172 1.333412 2.507120 3.027242 4.106923 18 H 4.892715 2.130058 2.809543 2.823063 3.858680 19 H 4.864710 2.130803 3.500698 4.107576 5.186994 16 17 18 19 16 H 0.000000 17 C 2.819374 0.000000 18 H 2.243628 1.082082 0.000000 19 H 3.856796 1.081022 1.804222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576335 1.1251535 0.9672250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8823761507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_tspm6_IRC.chk" B after Tr= -0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 -0.000045 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323430876879E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049172 0.000064794 -0.000012750 2 6 0.000001022 0.000053368 -0.000031130 3 6 0.000048964 0.000050605 -0.000033174 4 6 -0.000051608 0.000073107 -0.000034731 5 1 -0.000012067 0.000014228 -0.000013284 6 1 -0.000006584 0.000019050 -0.000004815 7 1 0.000009871 0.000010480 0.000000128 8 1 0.000000420 0.000004377 -0.000004243 9 8 0.000065503 -0.000058648 0.000045578 10 8 0.000087148 -0.000265492 -0.000146349 11 16 0.000145211 0.000099579 0.000004789 12 6 -0.000091794 0.000109339 -0.000090513 13 6 -0.000095462 0.000227398 0.000067072 14 6 -0.000102887 -0.000251561 0.000107892 15 1 -0.000026009 -0.000043752 -0.000007632 16 1 0.000000056 -0.000034330 0.000021557 17 6 0.000052045 -0.000031821 0.000110554 18 1 0.000023656 -0.000040450 0.000010145 19 1 0.000001689 -0.000000272 0.000010907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265492 RMS 0.000080509 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104093025 at pt 149 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 = 0.30108 NET REACTION COORDINATE UP TO THIS POINT = 6.08691 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001279 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08691 2 -0.04179 -5.78583 3 -0.04161 -5.48115 4 -0.04131 -5.17637 5 -0.04090 -4.87176 6 -0.04035 -4.56738 7 -0.03964 -4.26332 8 -0.03871 -3.95976 9 -0.03745 -3.65642 10 -0.03574 -3.35258 11 -0.03346 -3.04843 12 -0.03054 -2.74434 13 -0.02692 -2.44003 14 -0.02262 -2.13533 15 -0.01785 -1.83039 16 -0.01299 -1.52535 17 -0.00847 -1.22028 18 -0.00470 -0.91519 19 -0.00199 -0.61012 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30500 23 -0.00126 0.60999 24 -0.00246 0.91502 25 -0.00380 1.22006 26 -0.00518 1.52512 27 -0.00653 1.83019 28 -0.00783 2.13528 29 -0.00906 2.44038 30 -0.01020 2.74549 31 -0.01126 3.05060 32 -0.01224 3.35572 33 -0.01314 3.66083 34 -0.01396 3.96595 35 -0.01471 4.27105 36 -0.01540 4.57615 37 -0.01602 4.88124 38 -0.01659 5.18633 39 -0.01712 5.49141 40 -0.01759 5.79649 41 -0.01803 6.10157 42 -0.01843 6.40665 43 -0.01880 6.71174 44 -0.01913 7.01684 45 -0.01944 7.32194 46 -0.01972 7.62705 47 -0.01998 7.93216 48 -0.02022 8.23727 49 -0.02044 8.54238 50 -0.02064 8.84749 51 -0.02083 9.15260 52 -0.02100 9.45771 53 -0.02116 9.76281 54 -0.02131 10.06791 55 -0.02144 10.37301 56 -0.02157 10.67811 57 -0.02169 10.98321 58 -0.02180 11.28832 59 -0.02191 11.59342 60 -0.02200 11.89852 61 -0.02209 12.20362 62 -0.02218 12.50873 63 -0.02226 12.81383 64 -0.02233 13.11893 65 -0.02240 13.42403 66 -0.02246 13.72913 67 -0.02252 14.03423 68 -0.02258 14.33933 69 -0.02263 14.64443 70 -0.02268 14.94953 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119237 -1.257850 1.565750 2 6 0 0.419653 0.166336 1.235698 3 6 0 -0.677368 -1.240983 -0.709617 4 6 0 -0.460048 -1.980634 0.593793 5 1 0 0.373582 -1.627527 2.551568 6 1 0 -0.750092 -3.018176 0.662067 7 1 0 -1.114692 -1.853840 -1.523078 8 1 0 0.879273 0.731643 2.065777 9 8 0 0.629648 -0.896599 -1.218724 10 8 0 1.714329 1.435648 -0.752792 11 16 0 1.601789 0.083780 -0.223440 12 6 0 -1.435143 0.051959 -0.418715 13 6 0 -0.801942 0.845191 0.664332 14 6 0 -1.225021 2.039187 1.087400 15 1 0 -0.738032 2.603527 1.868903 16 1 0 -2.081580 2.549282 0.670168 17 6 0 -2.535198 0.394162 -1.090104 18 1 0 -3.086392 1.306690 -0.904692 19 1 0 -2.962173 -0.204478 -1.882525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.410843 2.639744 0.000000 4 C 1.342642 2.407363 1.514329 0.000000 5 H 1.083139 2.225215 3.448079 2.156967 0.000000 6 H 2.161278 3.440708 2.246157 1.079481 2.601300 7 H 3.379148 3.747821 1.108405 2.219409 4.343837 8 H 2.187640 1.104471 3.743955 3.364070 2.461179 9 O 2.853826 2.682930 1.444327 2.376508 3.849017 10 O 3.895496 2.690990 3.589768 4.267574 4.701004 11 S 2.683120 1.879719 2.680657 3.029991 3.483925 12 C 2.840739 2.488057 1.526613 2.471319 3.861961 13 C 2.466558 1.509833 2.501075 2.847307 3.325335 14 C 3.592534 2.496901 3.780040 4.121625 4.259590 15 H 3.966995 2.771477 4.629547 4.766310 4.427588 16 H 4.487752 3.500631 4.271033 4.812000 5.197424 17 C 4.102283 3.767280 2.503997 3.575110 5.080355 18 H 4.791243 4.263101 3.511707 4.466503 5.703226 19 H 4.742920 4.614928 2.769547 3.943034 5.728309 6 7 8 9 10 6 H 0.000000 7 H 2.502692 0.000000 8 H 4.322774 4.851855 0.000000 9 O 3.153117 2.012874 3.674430 0.000000 10 O 5.283156 4.406521 3.022792 2.614001 0.000000 11 S 3.992192 3.580879 2.486418 1.701996 1.456168 12 C 3.326126 2.225843 3.462830 2.408971 3.456208 13 C 3.863716 3.488172 2.191672 2.937547 2.947626 14 C 5.097390 4.688541 2.663634 4.168554 3.519992 15 H 5.749795 5.613869 2.481610 4.863627 3.775090 16 H 5.724466 5.013250 3.744087 4.774177 4.204036 17 C 4.230928 2.694219 4.661769 3.420359 4.388274 18 H 5.159215 3.776103 4.988073 4.331519 4.804855 19 H 4.391486 2.502556 5.587676 3.717639 5.082911 11 12 13 14 15 11 S 0.000000 12 C 3.043370 0.000000 13 C 2.673164 1.484302 0.000000 14 C 3.678691 2.502320 1.335518 0.000000 15 H 4.025145 3.497092 2.132327 1.079993 0.000000 16 H 4.521553 2.800030 2.131064 1.080728 1.801396 17 C 4.238172 1.333412 2.507120 3.027242 4.106923 18 H 4.892715 2.130058 2.809543 2.823063 3.858680 19 H 4.864710 2.130803 3.500698 4.107576 5.186994 16 17 18 19 16 H 0.000000 17 C 2.819374 0.000000 18 H 2.243628 1.082082 0.000000 19 H 3.856796 1.081022 1.804222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576335 1.1251535 0.9672250 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413739 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850358 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835789 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851042 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821063 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572438 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652836 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822885 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045775 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.914702 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357945 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837329 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.313003 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839248 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843089 Mulliken charges: 1 1 C -0.095523 2 C -0.413739 3 C 0.156447 4 C -0.250490 5 H 0.149642 6 H 0.164211 7 H 0.148958 8 H 0.178937 9 O -0.572438 10 O -0.652836 11 S 1.177115 12 C -0.045775 13 C 0.085298 14 C -0.357945 15 H 0.160806 16 H 0.162671 17 C -0.313003 18 H 0.160752 19 H 0.156911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234802 3 C 0.305406 4 C -0.086279 9 O -0.572438 10 O -0.652836 11 S 1.177115 12 C -0.045775 13 C 0.085298 14 C -0.034468 17 C 0.004660 APT charges: 1 1 C -0.095523 2 C -0.413739 3 C 0.156447 4 C -0.250490 5 H 0.149642 6 H 0.164211 7 H 0.148958 8 H 0.178937 9 O -0.572438 10 O -0.652836 11 S 1.177115 12 C -0.045775 13 C 0.085298 14 C -0.357945 15 H 0.160806 16 H 0.162671 17 C -0.313003 18 H 0.160752 19 H 0.156911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234802 3 C 0.305406 4 C -0.086279 9 O -0.572438 10 O -0.652836 11 S 1.177115 12 C -0.045775 13 C 0.085298 14 C -0.034468 17 C 0.004660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1062 Y= -1.5585 Z= 3.1228 Tot= 3.6612 N-N= 3.528823761507D+02 E-N=-6.338394928172D+02 KE=-3.453724659328D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.980 8.766 86.537 12.502 11.316 66.954 This type of calculation cannot be archived. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 3 minutes 52.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:04:03 2017.