Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6704. 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 08-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(15,16)) pm6 geom=connectivity inte gral=grid=ultrafine, ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=15,102=16/1,23; 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=1,101=15,102=16/23(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=1,101=15,102=16/23(-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 0.57165 -0.37543 1.72966 C 0.2049 0.82204 1.1313 C -1.05202 0.9138 0.35948 C -1.56016 -0.37657 -0.1798 C -0.67972 -1.55403 0.05292 C 0.12141 -1.59849 1.18613 H -1.31537 3.02148 0.57595 H 1.30558 -0.38722 2.53812 H 0.62247 1.76273 1.4954 C -1.67671 2.08654 0.17573 C -2.73109 -0.51434 -0.81634 H -0.88452 -2.45347 -0.53066 H 0.51511 -2.5388 1.55894 H -3.08757 -1.45536 -1.21081 S 1.39836 0.37202 -0.78857 O 0.65241 -0.83815 -1.16832 O 2.75969 0.48567 -0.36689 H -2.59785 2.19386 -0.37643 H -3.4181 0.30305 -0.98614 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 0.571654 -0.375425 1.729661 2 6 0 0.204901 0.822043 1.131302 3 6 0 -1.052016 0.913795 0.359483 4 6 0 -1.560160 -0.376565 -0.179800 5 6 0 -0.679721 -1.554033 0.052917 6 6 0 0.121409 -1.598489 1.186131 7 1 0 -1.315373 3.021480 0.575948 8 1 0 1.305582 -0.387219 2.538116 9 1 0 0.622471 1.762730 1.495404 10 6 0 -1.676712 2.086540 0.175729 11 6 0 -2.731087 -0.514337 -0.816343 12 1 0 -0.884516 -2.453466 -0.530657 13 1 0 0.515105 -2.538797 1.558943 14 1 0 -3.087565 -1.455356 -1.210806 15 16 0 1.398363 0.372021 -0.788574 16 8 0 0.652409 -0.838145 -1.168315 17 8 0 2.759694 0.485672 -0.366894 18 1 0 -2.597848 2.193855 -0.376433 19 1 0 -3.418096 0.303051 -0.986140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387974 0.000000 3 C 2.485112 1.477824 0.000000 4 C 2.861935 2.504214 1.487974 0.000000 5 C 2.401359 2.755215 2.514510 1.488543 0.000000 6 C 1.412102 2.422592 2.893414 2.487276 1.388510 7 H 4.053503 2.730783 2.135076 3.489668 4.648971 8 H 1.091966 2.157067 3.463719 3.949640 3.388082 9 H 2.151550 1.091708 2.194291 3.485222 3.844137 10 C 3.678468 2.460191 1.341395 2.491359 3.776618 11 C 4.172473 3.768190 2.498281 1.339865 2.458594 12 H 3.398194 3.831174 3.486955 2.212038 1.091549 13 H 2.170834 3.402109 3.976803 3.464852 2.159973 14 H 4.816895 4.638141 3.496018 2.135352 2.721111 15 S 2.753839 2.304950 2.759694 3.111888 2.955710 16 O 2.935796 2.871363 2.882451 2.466917 1.943830 17 O 3.150325 2.980722 3.903850 4.409036 4.020723 18 H 4.591576 3.465622 2.137691 2.778942 4.232046 19 H 4.873809 4.228359 2.789632 2.136349 3.468011 6 7 8 9 10 6 C 0.000000 7 H 4.876554 0.000000 8 H 2.167326 4.726387 0.000000 9 H 3.412405 2.486984 2.485190 0.000000 10 C 4.222984 1.079284 4.538109 2.670700 0.000000 11 C 3.649934 4.055209 5.250072 4.666429 2.976655 12 H 2.165694 5.602254 4.299218 4.914493 4.662425 13 H 1.085433 5.935791 2.492573 4.303336 5.301989 14 H 4.007906 5.135681 5.873251 5.607497 4.056848 15 S 3.068058 4.030622 3.413491 2.784355 3.650417 16 O 2.530514 4.670260 3.790462 3.723016 3.973039 17 O 3.703534 4.891364 3.363847 3.109140 4.747517 18 H 4.921162 1.799093 5.513012 3.749680 1.079301 19 H 4.567572 3.775105 5.933800 4.961341 2.750126 11 12 13 14 15 11 C 0.000000 12 H 2.692891 0.000000 13 H 4.503131 2.516475 0.000000 14 H 1.080830 2.512419 4.671679 0.000000 15 S 4.223595 3.641625 3.842375 4.862215 0.000000 16 O 3.417131 2.319053 3.216987 3.790799 1.471446 17 O 5.599169 4.684615 4.230182 6.218538 1.429669 18 H 2.746921 4.955490 5.986163 3.775280 4.411195 19 H 1.081173 3.771588 5.479381 1.803253 4.821003 16 17 18 19 16 O 0.000000 17 O 2.614463 0.000000 18 H 4.514894 5.623276 0.000000 19 H 4.231374 6.211433 2.149346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5591253 0.9420776 0.8588723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7601053839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644067477140E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17074 -1.10937 -1.07010 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52119 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29141 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996985 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900574 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877222 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854868 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827424 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841804 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810149 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624133 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838100 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839669 Mulliken charges: 1 1 C 0.003015 2 C -0.349568 3 C 0.099426 4 C -0.008003 5 C 0.122778 6 C -0.353737 7 H 0.161320 8 H 0.146569 9 H 0.171393 10 C -0.400740 11 C -0.327635 12 H 0.145132 13 H 0.172576 14 H 0.158196 15 S 1.189851 16 O -0.624133 17 O -0.628671 18 H 0.161900 19 H 0.160331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149584 2 C -0.178175 3 C 0.099426 4 C -0.008003 5 C 0.267910 6 C -0.181161 10 C -0.077520 11 C -0.009108 15 S 1.189851 16 O -0.624133 17 O -0.628671 APT charges: 1 1 C 0.003015 2 C -0.349568 3 C 0.099426 4 C -0.008003 5 C 0.122778 6 C -0.353737 7 H 0.161320 8 H 0.146569 9 H 0.171393 10 C -0.400740 11 C -0.327635 12 H 0.145132 13 H 0.172576 14 H 0.158196 15 S 1.189851 16 O -0.624133 17 O -0.628671 18 H 0.161900 19 H 0.160331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149584 2 C -0.178175 3 C 0.099426 4 C -0.008003 5 C 0.267910 6 C -0.181161 10 C -0.077520 11 C -0.009108 15 S 1.189851 16 O -0.624133 17 O -0.628671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4722 Y= 0.3410 Z= 0.0835 Tot= 2.4970 N-N= 3.477601053839D+02 E-N=-6.237476818328D+02 KE=-3.449014413241D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.268 15.568 98.075 20.920 3.370 65.962 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005243 -0.000051214 0.000028874 2 6 0.000016852 0.000037869 -0.000003165 3 6 -0.000013401 0.000001077 -0.000014771 4 6 0.000019373 -0.000004733 0.000016866 5 6 -0.000027500 -0.000004438 0.000003695 6 6 -0.000005037 0.000010449 0.000002643 7 1 0.000000232 0.000000604 -0.000000005 8 1 0.000002476 -0.000002314 -0.000000534 9 1 -0.000004701 0.000007075 0.000009303 10 6 0.000002389 -0.000001964 -0.000001495 11 6 0.000001159 0.000001194 -0.000005573 12 1 0.000005700 0.000010022 -0.000003182 13 1 0.000006583 -0.000000985 -0.000003882 14 1 -0.000000216 -0.000000183 -0.000000235 15 16 -0.000003968 0.000022525 -0.000055551 16 8 0.000004128 -0.000026574 0.000004069 17 8 -0.000008734 0.000001400 0.000023814 18 1 -0.000000462 0.000000189 -0.000000454 19 1 -0.000000116 0.000000001 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055551 RMS 0.000014890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 16 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3032 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 0.519561 -0.377229 1.746902 2 6 0 0.163263 0.824084 1.132351 3 6 0 -1.103412 0.917475 0.376523 4 6 0 -1.611425 -0.372373 -0.163918 5 6 0 -0.713140 -1.542224 0.051237 6 6 0 0.072931 -1.592945 1.205923 7 1 0 -1.366872 3.024699 0.593523 8 1 0 1.243730 -0.381730 2.564262 9 1 0 0.576339 1.763063 1.505963 10 6 0 -1.729298 2.089664 0.194634 11 6 0 -2.783292 -0.512830 -0.797230 12 1 0 -0.921630 -2.445730 -0.525612 13 1 0 0.450235 -2.537938 1.583022 14 1 0 -3.137661 -1.453486 -1.194491 15 16 0 1.341811 0.376843 -0.764863 16 8 0 0.586394 -0.844121 -1.136109 17 8 0 2.706669 0.486252 -0.348088 18 1 0 -2.652397 2.196629 -0.354058 19 1 0 -3.474093 0.302969 -0.960956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395626 0.000000 3 C 2.487617 1.477993 0.000000 4 C 2.862229 2.502267 1.487905 0.000000 5 C 2.398342 2.745233 2.511621 1.490556 0.000000 6 C 1.403603 2.419835 2.893769 2.490645 1.397777 7 H 4.057342 2.733927 2.134688 3.489072 4.645237 8 H 1.092026 2.161427 3.461678 3.949046 3.389894 9 H 2.154559 1.091741 2.193677 3.483519 3.834567 10 C 3.681367 2.462274 1.341210 2.490799 3.774089 11 C 4.171310 3.767334 2.499093 1.339434 2.462737 12 H 3.394120 3.823287 3.486839 2.214825 1.092038 13 H 2.168024 3.404211 3.976096 3.462934 2.165930 14 H 4.815121 4.636553 3.496815 2.135482 2.727272 15 S 2.748396 2.277811 2.752119 3.105489 2.927740 16 O 2.921336 2.847431 2.871711 2.449104 1.893655 17 O 3.149289 2.962220 3.902272 4.406482 3.996157 18 H 4.593484 3.467166 2.137601 2.778408 4.231313 19 H 4.872826 4.228931 2.790447 2.135624 3.471618 6 7 8 9 10 6 C 0.000000 7 H 4.875521 0.000000 8 H 2.164000 4.722586 0.000000 9 H 3.406792 2.490049 2.483052 0.000000 10 C 4.222836 1.079238 4.534515 2.672492 0.000000 11 C 3.652024 4.056421 5.247259 4.665995 2.977864 12 H 2.171315 5.601456 4.300721 4.907663 4.662712 13 H 1.085161 5.934975 2.498339 4.303540 5.300254 14 H 4.011152 5.136812 5.871412 5.606464 4.057964 15 S 3.061718 4.024092 3.415864 2.768430 3.645010 16 O 2.511871 4.666331 3.786640 3.711880 3.967418 17 O 3.697916 4.891225 3.372738 3.099364 4.747976 18 H 4.921568 1.798940 5.508570 3.751319 1.079174 19 H 4.568504 3.776851 5.929067 4.962214 2.751723 11 12 13 14 15 11 C 0.000000 12 H 2.697344 0.000000 13 H 4.496927 2.517311 0.000000 14 H 1.080846 2.518480 4.665149 0.000000 15 S 4.220076 3.625924 3.847522 4.858019 0.000000 16 O 3.402849 2.282980 3.206436 3.774033 1.482980 17 O 5.598175 4.668253 4.238680 6.215720 1.431261 18 H 2.748582 4.957468 5.982870 3.776924 4.408410 19 H 1.081453 3.776233 5.472013 1.803568 4.820460 16 17 18 19 16 O 0.000000 17 O 2.624201 0.000000 18 H 4.510824 5.625390 0.000000 19 H 4.223038 6.213776 2.151618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5653637 0.9461906 0.8607885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0973754280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.098303 0.005084 0.033904 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604202334540E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-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=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.64D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.82D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079616 -0.001410425 0.000086385 2 6 0.001976630 0.000203603 -0.003533517 3 6 0.000033747 0.000190092 -0.000089954 4 6 -0.000025671 0.000192707 -0.000269821 5 6 0.003597991 0.002003833 -0.004333321 6 6 0.000988451 0.000643777 0.000833107 7 1 0.000006988 0.000009825 -0.000002964 8 1 -0.000226887 0.000056602 0.000106224 9 1 0.000052792 -0.000036785 -0.000064964 10 6 -0.000087258 0.000053101 0.000176579 11 6 -0.000002926 -0.000188788 0.000224819 12 1 0.000144782 0.000033377 -0.000137870 13 1 -0.000265689 0.000021345 0.000083386 14 1 0.000027194 -0.000006791 -0.000016040 15 16 -0.001920577 0.001772294 0.003061429 16 8 -0.004081343 -0.002998102 0.003421454 17 8 -0.000219242 -0.000488839 0.000299056 18 1 -0.000034384 0.000001660 0.000058619 19 1 -0.000044213 -0.000052486 0.000097395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004333321 RMS 0.001393528 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 = 0.000005731 at pt 43 Maximum DWI gradient std dev = 0.037956513 at pt 39 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # 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 0.519646 -0.382586 1.746830 2 6 0 0.173229 0.823705 1.115538 3 6 0 -1.103292 0.918274 0.376289 4 6 0 -1.611449 -0.371086 -0.165121 5 6 0 -0.694672 -1.532576 0.031131 6 6 0 0.076937 -1.589942 1.208709 7 1 0 -1.366382 3.025168 0.592983 8 1 0 1.232907 -0.378553 2.573527 9 1 0 0.580076 1.760606 1.501198 10 6 0 -1.729826 2.090021 0.195371 11 6 0 -2.783573 -0.513743 -0.796304 12 1 0 -0.910735 -2.442077 -0.534833 13 1 0 0.435941 -2.540039 1.589643 14 1 0 -3.136211 -1.454037 -1.195993 15 16 0 1.337901 0.379690 -0.759452 16 8 0 0.571786 -0.854417 -1.123195 17 8 0 2.706090 0.484511 -0.346877 18 1 0 -2.654349 2.196789 -0.350721 19 1 0 -3.477310 0.300813 -0.955364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404874 0.000000 3 C 2.490893 1.478154 0.000000 4 C 2.863085 2.500538 1.487883 0.000000 5 C 2.395970 2.735187 2.508539 1.492667 0.000000 6 C 1.394014 2.417363 2.894307 2.494728 1.409029 7 H 4.062173 2.736770 2.134286 3.488456 4.641110 8 H 1.091872 2.166581 3.459399 3.948495 3.392803 9 H 2.158068 1.091807 2.192869 3.481884 3.825066 10 C 3.685232 2.464119 1.340995 2.490183 3.771170 11 C 4.170850 3.766509 2.499798 1.338887 2.467018 12 H 3.390204 3.816285 3.487002 2.217362 1.092790 13 H 2.164791 3.407135 3.975097 3.460543 2.173069 14 H 4.813887 4.635049 3.497526 2.135505 2.733699 15 S 2.744459 2.251488 2.745797 3.100896 2.900541 16 O 2.909018 2.826103 2.862999 2.432699 1.842901 17 O 3.148969 2.944332 3.901603 4.405249 3.971991 18 H 4.596426 3.468497 2.137503 2.777781 4.230166 19 H 4.872837 4.229478 2.791150 2.134799 3.475278 6 7 8 9 10 6 C 0.000000 7 H 4.874580 0.000000 8 H 2.160198 4.718493 0.000000 9 H 3.400717 2.492523 2.480339 0.000000 10 C 4.222958 1.079207 4.530703 2.673826 0.000000 11 C 3.655243 4.057394 5.244631 4.665332 2.978823 12 H 2.177515 5.600925 4.302933 4.902091 4.663049 13 H 1.084748 5.934074 2.505036 4.303969 5.298301 14 H 4.015642 5.137705 5.869850 5.605316 4.058837 15 S 3.056655 4.017560 3.419753 2.755317 3.639762 16 O 2.494724 4.664004 3.785403 3.704842 3.963047 17 O 3.692648 4.891145 3.382884 3.092529 4.748583 18 H 4.922507 1.798791 5.504032 3.752514 1.079054 19 H 4.570650 3.778294 5.924589 4.962668 2.753027 11 12 13 14 15 11 C 0.000000 12 H 2.700809 0.000000 13 H 4.490422 2.517246 0.000000 14 H 1.080860 2.523113 4.658265 0.000000 15 S 4.217361 3.615133 3.854426 4.854977 0.000000 16 O 3.388414 2.250490 3.196759 3.756872 1.497418 17 O 5.597758 4.656358 4.248716 6.213811 1.432880 18 H 2.749950 4.959150 5.979334 3.778254 4.405334 19 H 1.081698 3.779894 5.464525 1.803815 4.819840 16 17 18 19 16 O 0.000000 17 O 2.636408 0.000000 18 H 4.507162 5.627274 0.000000 19 H 4.214012 6.215982 2.153505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706372 0.9497823 0.8623920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3824177259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000145 0.000001 0.000104 Rot= 1.000000 -0.000002 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468560404090E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.88D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181807 -0.002530847 0.000171116 2 6 0.004556094 0.000005324 -0.007834448 3 6 0.000006774 0.000370859 -0.000112322 4 6 -0.000097437 0.000513043 -0.000545900 5 6 0.008463840 0.004527160 -0.009501228 6 6 0.001943801 0.001223099 0.001448864 7 1 0.000020477 0.000023546 -0.000020002 8 1 -0.000487760 0.000136590 0.000312366 9 1 0.000143122 -0.000108038 -0.000187298 10 6 -0.000210558 0.000142483 0.000362043 11 6 -0.000099025 -0.000400844 0.000454348 12 1 0.000368330 0.000123906 -0.000307250 13 1 -0.000605554 -0.000019225 0.000233484 14 1 0.000059945 -0.000015024 -0.000050971 15 16 -0.004507980 0.003897685 0.006830392 16 8 -0.009184070 -0.006729546 0.007693132 17 8 -0.000356561 -0.001066702 0.000716926 18 1 -0.000080453 0.000003388 0.000124954 19 1 -0.000114792 -0.000096855 0.000211793 ------------------------------------------------------------------- Cartesian Forces: Max 0.009501228 RMS 0.003116530 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 = 0.000004636 at pt 69 Maximum DWI gradient std dev = 0.012327602 at pt 67 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.60621 # 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 0.519889 -0.387923 1.747076 2 6 0 0.183051 0.823449 1.098796 3 6 0 -1.103341 0.918992 0.376154 4 6 0 -1.611695 -0.369918 -0.166134 5 6 0 -0.676318 -1.522827 0.010921 6 6 0 0.080992 -1.587115 1.211679 7 1 0 -1.365841 3.025662 0.592360 8 1 0 1.221497 -0.375030 2.583201 9 1 0 0.583584 1.758143 1.496653 10 6 0 -1.730308 2.090354 0.196094 11 6 0 -2.783888 -0.514587 -0.795404 12 1 0 -0.901457 -2.438910 -0.542590 13 1 0 0.420820 -2.542195 1.596443 14 1 0 -3.134830 -1.454530 -1.197423 15 16 0 1.334246 0.382873 -0.754021 16 8 0 0.557006 -0.865381 -1.110987 17 8 0 2.705689 0.482835 -0.345648 18 1 0 -2.656215 2.196918 -0.347567 19 1 0 -3.480382 0.298721 -0.950192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414620 0.000000 3 C 2.494460 1.478562 0.000000 4 C 2.864323 2.499056 1.487880 0.000000 5 C 2.394401 2.725252 2.505639 1.495152 0.000000 6 C 1.384681 2.415362 2.895051 2.499025 1.421081 7 H 4.067175 2.739578 2.133942 3.487939 4.637053 8 H 1.091569 2.172137 3.456938 3.947891 3.396434 9 H 2.161567 1.091958 2.192125 3.480338 3.815694 10 C 3.689281 2.465941 1.340745 2.489621 3.768324 11 C 4.170755 3.765775 2.500387 1.338263 2.471550 12 H 3.386641 3.809631 3.487170 2.219659 1.093741 13 H 2.161803 3.410535 3.973914 3.457829 2.180986 14 H 4.812971 4.633588 3.498099 2.135388 2.740262 15 S 2.740947 2.225373 2.739808 3.096913 2.873882 16 O 2.897908 2.806266 2.855228 2.416919 1.792206 17 O 3.148879 2.926797 3.901274 4.404455 3.948139 18 H 4.599628 3.469844 2.137355 2.777154 4.229068 19 H 4.873285 4.230181 2.791819 2.133968 3.479160 6 7 8 9 10 6 C 0.000000 7 H 4.873868 0.000000 8 H 2.156611 4.714071 0.000000 9 H 3.394784 2.494916 2.477488 0.000000 10 C 4.223269 1.079196 4.526538 2.675055 0.000000 11 C 3.658721 4.058338 5.241904 4.664622 2.979735 12 H 2.183625 5.600474 4.305473 4.896847 4.663355 13 H 1.084299 5.933074 2.512246 4.304575 5.296116 14 H 4.020306 5.138557 5.868221 5.604099 4.059652 15 S 3.052125 4.010928 3.424059 2.742334 3.634515 16 O 2.478359 4.662504 3.785368 3.699104 3.959374 17 O 3.687681 4.891133 3.393658 3.086067 4.749281 18 H 4.923663 1.798706 5.499179 3.753661 1.078993 19 H 4.573123 3.779810 5.920006 4.963143 2.754393 11 12 13 14 15 11 C 0.000000 12 H 2.703791 0.000000 13 H 4.483557 2.516852 0.000000 14 H 1.080866 2.527007 4.650951 0.000000 15 S 4.214994 3.606317 3.862000 4.852349 0.000000 16 O 3.374052 2.219500 3.187543 3.739548 1.513163 17 O 5.597552 4.646168 4.259478 6.212130 1.434440 18 H 2.751203 4.960657 5.975493 3.779472 4.402243 19 H 1.081912 3.783070 5.456696 1.804001 4.819358 16 17 18 19 16 O 0.000000 17 O 2.649579 0.000000 18 H 4.503918 5.629218 0.000000 19 H 4.204937 6.218268 2.155357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5754587 0.9531431 0.8638234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6457249766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223706189843E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.46D-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 0.000347881 -0.003657491 0.000417451 2 6 0.007314371 -0.000200772 -0.012358580 3 6 -0.000101841 0.000521487 -0.000127094 4 6 -0.000245552 0.000801718 -0.000714917 5 6 0.013582619 0.007240354 -0.014893835 6 6 0.002885889 0.001750932 0.002074102 7 1 0.000037746 0.000039099 -0.000042051 8 1 -0.000785885 0.000235552 0.000560781 9 1 0.000225754 -0.000165719 -0.000291568 10 6 -0.000319237 0.000228139 0.000563206 11 6 -0.000225601 -0.000600571 0.000687205 12 1 0.000532896 0.000200881 -0.000427406 13 1 -0.000996968 -0.000071469 0.000393517 14 1 0.000091903 -0.000022333 -0.000084821 15 16 -0.007045150 0.006674848 0.010778771 16 8 -0.014593145 -0.011165056 0.011713005 17 8 -0.000397264 -0.001667659 0.001240053 18 1 -0.000126071 0.000003859 0.000194063 19 1 -0.000182345 -0.000145798 0.000318117 ------------------------------------------------------------------- Cartesian Forces: Max 0.014893835 RMS 0.004938124 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 = 0.000002552 at pt 17 Maximum DWI gradient std dev = 0.006572149 at pt 12 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90934 # 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 0.520276 -0.392944 1.747614 2 6 0 0.192965 0.823145 1.082065 3 6 0 -1.103497 0.919649 0.376006 4 6 0 -1.612056 -0.368830 -0.167012 5 6 0 -0.657954 -1.513006 -0.009190 6 6 0 0.084886 -1.584575 1.214521 7 1 0 -1.365196 3.026224 0.591593 8 1 0 1.209336 -0.371158 2.593357 9 1 0 0.587212 1.755676 1.491959 10 6 0 -1.730738 2.090675 0.196858 11 6 0 -2.784225 -0.515398 -0.794481 12 1 0 -0.893335 -2.435912 -0.549278 13 1 0 0.404814 -2.544374 1.603275 14 1 0 -3.133399 -1.454988 -1.198839 15 16 0 1.330672 0.386381 -0.748553 16 8 0 0.542236 -0.876928 -1.099352 17 8 0 2.705356 0.481136 -0.344338 18 1 0 -2.658135 2.196973 -0.344341 19 1 0 -3.483436 0.296556 -0.945182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424416 0.000000 3 C 2.498168 1.479407 0.000000 4 C 2.865870 2.497819 1.487844 0.000000 5 C 2.393559 2.715235 2.502938 1.498119 0.000000 6 C 1.376130 2.413781 2.895945 2.503255 1.433319 7 H 4.072112 2.742624 2.133687 3.487522 4.633114 8 H 1.091128 2.177929 3.454276 3.947138 3.400565 9 H 2.164812 1.092272 2.191526 3.478863 3.806333 10 C 3.693273 2.467966 1.340458 2.489106 3.765613 11 C 4.170967 3.765208 2.500850 1.337602 2.476476 12 H 3.383448 3.802996 3.487135 2.221602 1.094922 13 H 2.159356 3.414195 3.972486 3.454660 2.189347 14 H 4.812366 4.632182 3.498506 2.135156 2.747082 15 S 2.737688 2.199159 2.733896 3.093248 2.847624 16 O 2.887895 2.787619 2.848299 2.401749 1.741696 17 O 3.148786 2.909244 3.901097 4.403855 3.924383 18 H 4.602851 3.471428 2.137137 2.776521 4.228120 19 H 4.874040 4.231188 2.792471 2.133155 3.483381 6 7 8 9 10 6 C 0.000000 7 H 4.873422 0.000000 8 H 2.153591 4.709297 0.000000 9 H 3.389185 2.497368 2.474578 0.000000 10 C 4.223694 1.079207 4.521931 2.676266 0.000000 11 C 3.662108 4.059302 5.238968 4.663923 2.980639 12 H 2.189219 5.599926 4.308200 4.891633 4.663470 13 H 1.083835 5.931948 2.519997 4.305356 5.293607 14 H 4.024732 5.139402 5.866412 5.602830 4.060438 15 S 3.048001 4.004056 3.428841 2.729028 3.629138 16 O 2.462508 4.661779 3.786414 3.694255 3.956417 17 O 3.682942 4.891098 3.405074 3.079444 4.749993 18 H 4.924867 1.798700 5.493878 3.754866 1.079010 19 H 4.575576 3.781495 5.915168 4.963755 2.755916 11 12 13 14 15 11 C 0.000000 12 H 2.706282 0.000000 13 H 4.476154 2.516037 0.000000 14 H 1.080859 2.530224 4.643012 0.000000 15 S 4.212801 3.598785 3.870095 4.849879 0.000000 16 O 3.359910 2.189492 3.178594 3.722142 1.529916 17 O 5.597430 4.636998 4.270761 6.210460 1.436011 18 H 2.752359 4.961869 5.971201 3.780590 4.399115 19 H 1.082070 3.785729 5.448303 1.804099 4.818959 16 17 18 19 16 O 0.000000 17 O 2.663358 0.000000 18 H 4.501253 5.631264 0.000000 19 H 4.196054 6.220630 2.157247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5799427 0.9563613 0.8651335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8957684969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 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) = -0.125797063049E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557463 -0.004369968 0.000753647 2 6 0.009858729 -0.000446554 -0.016363303 3 6 -0.000200671 0.000624156 -0.000211764 4 6 -0.000370463 0.001017816 -0.000833013 5 6 0.018001594 0.009590256 -0.019420931 6 6 0.003555737 0.002035377 0.002452845 7 1 0.000059782 0.000055890 -0.000069765 8 1 -0.001087481 0.000342375 0.000802700 9 1 0.000321595 -0.000215700 -0.000415336 10 6 -0.000381489 0.000305383 0.000800194 11 6 -0.000345360 -0.000787360 0.000940400 12 1 0.000628686 0.000262221 -0.000493686 13 1 -0.001387256 -0.000114195 0.000528642 14 1 0.000126925 -0.000030315 -0.000115104 15 16 -0.009332168 0.009621812 0.014436210 16 8 -0.019127324 -0.015402304 0.014757261 17 8 -0.000456874 -0.002289457 0.001759154 18 1 -0.000172980 -0.000001185 0.000274150 19 1 -0.000248447 -0.000198248 0.000417698 ------------------------------------------------------------------- Cartesian Forces: Max 0.019420931 RMS 0.006528038 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 = 0.000006718 at pt 27 Maximum DWI gradient std dev = 0.005463799 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.21248 # 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 0.520784 -0.397439 1.748369 2 6 0 0.203166 0.822665 1.065196 3 6 0 -1.103687 0.920257 0.375749 4 6 0 -1.612432 -0.367797 -0.167831 5 6 0 -0.639564 -1.503181 -0.029018 6 6 0 0.088487 -1.582367 1.217031 7 1 0 -1.364396 3.026882 0.590645 8 1 0 1.196231 -0.366849 2.604038 9 1 0 0.591344 1.753189 1.486612 10 6 0 -1.731109 2.090994 0.197724 11 6 0 -2.784586 -0.516225 -0.793478 12 1 0 -0.886101 -2.432926 -0.555136 13 1 0 0.387742 -2.546523 1.610090 14 1 0 -3.131823 -1.455449 -1.200286 15 16 0 1.327037 0.390229 -0.742942 16 8 0 0.527658 -0.888970 -1.088276 17 8 0 2.705009 0.479315 -0.342938 18 1 0 -2.660241 2.196916 -0.340757 19 1 0 -3.486620 0.294183 -0.940045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433967 0.000000 3 C 2.501863 1.480786 0.000000 4 C 2.867632 2.496789 1.487745 0.000000 5 C 2.393360 2.705006 2.500460 1.501612 0.000000 6 C 1.368669 2.412547 2.896923 2.507219 1.445325 7 H 4.076788 2.746092 2.133545 3.487213 4.629344 8 H 1.090566 2.183840 3.451310 3.946118 3.405051 9 H 2.167648 1.092771 2.191101 3.477412 3.796869 10 C 3.697002 2.470342 1.340140 2.488648 3.763107 11 C 4.171398 3.764832 2.501198 1.336940 2.481854 12 H 3.380631 3.796163 3.486793 2.223132 1.096361 13 H 2.157634 3.417954 3.970709 3.450876 2.197862 14 H 4.812015 4.630807 3.498743 2.134830 2.754180 15 S 2.734427 2.172429 2.727786 3.089633 2.821738 16 O 2.878924 2.769915 2.842175 2.387222 1.691653 17 O 3.148508 2.891358 3.900911 4.403245 3.900641 18 H 4.605871 3.473380 2.136843 2.775889 4.227414 19 H 4.874956 4.232589 2.793144 2.132396 3.488011 6 7 8 9 10 6 C 0.000000 7 H 4.873233 0.000000 8 H 2.151365 4.704038 0.000000 9 H 3.384003 2.499993 2.471658 0.000000 10 C 4.224156 1.079237 4.516709 2.677524 0.000000 11 C 3.665153 4.060337 5.235678 4.663255 2.981591 12 H 2.194048 5.599203 4.311051 4.886219 4.663334 13 H 1.083350 5.930607 2.528353 4.306301 5.290640 14 H 4.028638 5.140284 5.864297 5.601496 4.061242 15 S 3.044115 3.996774 3.434029 2.714741 3.623494 16 O 2.447061 4.661817 3.788506 3.689866 3.954240 17 O 3.678345 4.890985 3.417173 3.072066 4.750681 18 H 4.925971 1.798768 5.487903 3.756191 1.079104 19 H 4.577751 3.783449 5.909871 4.964590 2.757692 11 12 13 14 15 11 C 0.000000 12 H 2.708282 0.000000 13 H 4.467988 2.514713 0.000000 14 H 1.080837 2.532774 4.634220 0.000000 15 S 4.210659 3.592138 3.878601 4.847383 0.000000 16 O 3.346163 2.160267 3.169895 3.704761 1.547453 17 O 5.597298 4.628418 4.282492 6.208621 1.437619 18 H 2.753462 4.962758 5.966257 3.781660 4.395936 19 H 1.082171 3.787872 5.439070 1.804112 4.818648 16 17 18 19 16 O 0.000000 17 O 2.677422 0.000000 18 H 4.499353 5.633477 0.000000 19 H 4.187631 6.223109 2.159269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5842077 0.9595146 0.8663586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1394005332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000230 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556493756056E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.45D-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 0.000744389 -0.004454090 0.001049917 2 6 0.011905121 -0.000785057 -0.019323148 3 6 -0.000214471 0.000672999 -0.000411025 4 6 -0.000385679 0.001144940 -0.000928820 5 6 0.020898477 0.011092123 -0.022143201 6 6 0.003772185 0.002043234 0.002420547 7 1 0.000086502 0.000072281 -0.000100912 8 1 -0.001357044 0.000444215 0.000996160 9 1 0.000437534 -0.000251061 -0.000567306 10 6 -0.000383504 0.000365031 0.001078285 11 6 -0.000438949 -0.000965726 0.001212959 12 1 0.000657109 0.000306123 -0.000508787 13 1 -0.001722087 -0.000133292 0.000615072 14 1 0.000164469 -0.000039835 -0.000139859 15 16 -0.011271003 0.012266000 0.017405857 16 8 -0.021753993 -0.018584431 0.016267626 17 8 -0.000607055 -0.002927659 0.002195671 18 1 -0.000221260 -0.000012803 0.000369407 19 1 -0.000310740 -0.000252993 0.000511556 ------------------------------------------------------------------- Cartesian Forces: Max 0.022143201 RMS 0.007614073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009387 at pt 28 Maximum DWI gradient std dev = 0.004710318 at pt 25 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.51562 # 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 0.521376 -0.401306 1.749253 2 6 0 0.213872 0.821908 1.047936 3 6 0 -1.103819 0.920832 0.375290 4 6 0 -1.612732 -0.366799 -0.168651 5 6 0 -0.621267 -1.493463 -0.048356 6 6 0 0.091713 -1.580466 1.219096 7 1 0 -1.363373 3.027651 0.589477 8 1 0 1.181903 -0.361984 2.615307 9 1 0 0.596356 1.750661 1.480110 10 6 0 -1.731416 2.091317 0.198763 11 6 0 -2.784972 -0.517121 -0.792328 12 1 0 -0.879603 -2.429891 -0.560325 13 1 0 0.369353 -2.548565 1.616887 14 1 0 -3.130010 -1.455965 -1.201799 15 16 0 1.323193 0.394472 -0.737054 16 8 0 0.513540 -0.901431 -1.077843 17 8 0 2.704559 0.477254 -0.341430 18 1 0 -2.662663 2.196716 -0.336485 19 1 0 -3.490086 0.291465 -0.934481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443141 0.000000 3 C 2.505410 1.482750 0.000000 4 C 2.869488 2.495914 1.487568 0.000000 5 C 2.393708 2.694486 2.498231 1.505605 0.000000 6 C 1.362385 2.411559 2.897895 2.510769 1.456827 7 H 4.081066 2.750125 2.133525 3.487008 4.625800 8 H 1.089905 2.189826 3.447872 3.944671 3.409805 9 H 2.170028 1.093458 2.190853 3.475934 3.787236 10 C 3.700305 2.473184 1.339804 2.488255 3.760872 11 C 4.171927 3.764655 2.501462 1.336307 2.487641 12 H 3.378172 3.788982 3.486114 2.224238 1.098064 13 H 2.156699 3.421690 3.968440 3.446289 2.206264 14 H 4.811822 4.629423 3.498832 2.134434 2.761454 15 S 2.730915 2.144641 2.721168 3.085818 2.796342 16 O 2.871003 2.752932 2.836916 2.373498 1.642599 17 O 3.147874 2.872742 3.900537 4.402417 3.876949 18 H 4.608483 3.475798 2.136468 2.775271 4.227025 19 H 4.875877 4.234459 2.793899 2.131728 3.493038 6 7 8 9 10 6 C 0.000000 7 H 4.873237 0.000000 8 H 2.150027 4.698089 0.000000 9 H 3.379230 2.502892 2.468766 0.000000 10 C 4.224556 1.079275 4.510632 2.678884 0.000000 11 C 3.667675 4.061494 5.231839 4.662637 2.982648 12 H 2.198026 5.598289 4.314010 4.880455 4.662952 13 H 1.082837 5.928920 2.537364 4.307386 5.287042 14 H 4.031840 5.141254 5.861713 5.600079 4.062124 15 S 3.040304 3.988855 3.439552 2.698770 3.617414 16 O 2.432068 4.662665 3.791711 3.685590 3.952986 17 O 3.673747 4.890724 3.430028 3.063346 4.751303 18 H 4.926816 1.798892 5.480940 3.757684 1.079268 19 H 4.579443 3.785772 5.903852 4.965733 2.759824 11 12 13 14 15 11 C 0.000000 12 H 2.709787 0.000000 13 H 4.458794 2.512812 0.000000 14 H 1.080809 2.534630 4.624316 0.000000 15 S 4.208453 3.586163 3.887456 4.844700 0.000000 16 O 3.333076 2.131868 3.161551 3.687591 1.565580 17 O 5.597056 4.620132 4.294621 6.206429 1.439285 18 H 2.754571 4.963355 5.960408 3.782758 4.392675 19 H 1.082222 3.789511 5.428675 1.804059 4.818428 16 17 18 19 16 O 0.000000 17 O 2.691402 0.000000 18 H 4.498488 5.635924 0.000000 19 H 4.180021 6.225741 2.161529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5883590 0.9626757 0.8675299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3818509869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000257 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103180987387E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-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 0.000839880 -0.003952735 0.001188380 2 6 0.013274044 -0.001204570 -0.021012126 3 6 -0.000082993 0.000674110 -0.000722639 4 6 -0.000260093 0.001183925 -0.001009928 5 6 0.021689791 0.011419488 -0.022553690 6 6 0.003515022 0.001859883 0.002020440 7 1 0.000117067 0.000085713 -0.000131105 8 1 -0.001567572 0.000530775 0.001111119 9 1 0.000566684 -0.000268026 -0.000738073 10 6 -0.000323675 0.000396536 0.001392088 11 6 -0.000495821 -0.001139807 0.001495729 12 1 0.000620052 0.000323295 -0.000476276 13 1 -0.001960244 -0.000121108 0.000646274 14 1 0.000200863 -0.000051507 -0.000155853 15 16 -0.012774616 0.014331410 0.019443218 16 8 -0.021844787 -0.020157819 0.015915101 17 8 -0.000880596 -0.003573523 0.002510479 18 1 -0.000268664 -0.000029513 0.000479719 19 1 -0.000364342 -0.000306526 0.000597144 ------------------------------------------------------------------- Cartesian Forces: Max 0.022553690 RMS 0.008045876 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 = 0.000010593 at pt 19 Maximum DWI gradient std dev = 0.004271275 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.81874 # 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 0.521994 -0.404504 1.750160 2 6 0 0.225358 0.820780 1.029900 3 6 0 -1.103771 0.921391 0.374526 4 6 0 -1.612870 -0.365813 -0.169530 5 6 0 -0.603361 -1.484059 -0.066926 6 6 0 0.094504 -1.578793 1.220684 7 1 0 -1.362025 3.028546 0.588046 8 1 0 1.165948 -0.356382 2.627251 9 1 0 0.602660 1.748062 1.471908 10 6 0 -1.731643 2.091646 0.200077 11 6 0 -2.785385 -0.518155 -0.790944 12 1 0 -0.873829 -2.426857 -0.564907 13 1 0 0.349297 -2.550389 1.623752 14 1 0 -3.127863 -1.456602 -1.203397 15 16 0 1.318974 0.399239 -0.730721 16 8 0 0.500290 -0.914252 -1.068292 17 8 0 2.703898 0.474796 -0.339770 18 1 0 -2.665563 2.196332 -0.331082 19 1 0 -3.493997 0.288241 -0.928157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451926 0.000000 3 C 2.508680 1.485335 0.000000 4 C 2.871297 2.495139 1.487303 0.000000 5 C 2.394507 2.683671 2.496293 1.510003 0.000000 6 C 1.357220 2.410699 2.898752 2.513790 1.467628 7 H 4.084833 2.754859 2.133633 3.486906 4.622571 8 H 1.089166 2.195894 3.443704 3.942576 3.414777 9 H 2.171974 1.094340 2.190785 3.474386 3.777447 10 C 3.703026 2.476602 1.339460 2.487935 3.758987 11 C 4.172395 3.764677 2.501687 1.335723 2.493672 12 H 3.376058 3.781372 3.485136 2.224951 1.100003 13 H 2.156531 3.425318 3.965504 3.440688 2.214274 14 H 4.811638 4.627977 3.498805 2.133988 2.768651 15 S 2.726894 2.115060 2.713652 3.081550 2.771788 16 O 2.864260 2.736482 2.832723 2.360933 1.595450 17 O 3.146694 2.852870 3.899745 4.401147 3.853508 18 H 4.610470 3.478770 2.136013 2.774680 4.227024 19 H 4.876624 4.236884 2.794824 2.131183 3.498362 6 7 8 9 10 6 C 0.000000 7 H 4.873323 0.000000 8 H 2.149584 4.691134 0.000000 9 H 3.374804 2.506159 2.465927 0.000000 10 C 4.224757 1.079313 4.503338 2.680405 0.000000 11 C 3.669518 4.062838 5.227166 4.662090 2.983884 12 H 2.201186 5.597236 4.317109 4.874278 4.662394 13 H 1.082304 5.926704 2.547076 4.308588 5.282580 14 H 4.034198 5.142373 5.858427 5.598564 4.063156 15 S 3.036432 3.979969 3.445338 2.680299 3.610663 16 O 2.417786 4.664475 3.796229 3.681170 3.952937 17 O 3.668949 4.890216 3.443743 3.052636 4.751806 18 H 4.927222 1.799052 5.472528 3.759388 1.079489 19 H 4.580466 3.788595 5.896741 4.967292 2.762441 11 12 13 14 15 11 C 0.000000 12 H 2.710772 0.000000 13 H 4.448254 2.510284 0.000000 14 H 1.080782 2.535692 4.613002 0.000000 15 S 4.206068 3.580880 3.896681 4.841687 0.000000 16 O 3.321066 2.104655 3.153862 3.670953 1.584127 17 O 5.596583 4.611985 4.307123 6.203675 1.441029 18 H 2.755771 4.963755 5.953328 3.783990 4.389282 19 H 1.082235 3.790645 5.416730 1.803964 4.818298 16 17 18 19 16 O 0.000000 17 O 2.704826 0.000000 18 H 4.499094 5.638695 0.000000 19 H 4.173722 6.228556 2.164166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924790 0.9659153 0.8686710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6259842299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000289 0.000002 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150969186207E-01 A.U. after 15 cycles NFock= 14 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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-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 0.000796384 -0.003044605 0.001097716 2 6 0.013854711 -0.001635039 -0.021388359 3 6 0.000226003 0.000639376 -0.001121713 4 6 -0.000012221 0.001143492 -0.001070162 5 6 0.020095575 0.010424002 -0.020572082 6 6 0.002857937 0.001599715 0.001429896 7 1 0.000150319 0.000093292 -0.000155003 8 1 -0.001697761 0.000594229 0.001128303 9 1 0.000692829 -0.000264617 -0.000904127 10 6 -0.000204928 0.000389014 0.001732328 11 6 -0.000512878 -0.001307387 0.001776060 12 1 0.000520503 0.000302286 -0.000400385 13 1 -0.002071821 -0.000074946 0.000629621 14 1 0.000230282 -0.000065562 -0.000157945 15 16 -0.013735699 0.015715331 0.020385133 16 8 -0.019203480 -0.019891938 0.013623351 17 8 -0.001272275 -0.004214140 0.002699018 18 1 -0.000311083 -0.000048740 0.000601320 19 1 -0.000402398 -0.000353763 0.000667031 ------------------------------------------------------------------- Cartesian Forces: Max 0.021388359 RMS 0.007796200 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= -0.0014290464 Current lowest Hessian eigenvalue = 0.0001626745 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010716 at pt 19 Maximum DWI gradient std dev = 0.004574752 at pt 36 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 = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 2.12180 # 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 0.522554 -0.406992 1.750946 2 6 0 0.237972 0.819188 1.010579 3 6 0 -1.103356 0.921954 0.373298 4 6 0 -1.612750 -0.364821 -0.170526 5 6 0 -0.586421 -1.475340 -0.084274 6 6 0 0.096754 -1.577239 1.221825 7 1 0 -1.360178 3.029576 0.586304 8 1 0 1.147823 -0.349765 2.639937 9 1 0 0.610769 1.745369 1.461344 10 6 0 -1.731750 2.091972 0.201826 11 6 0 -2.785834 -0.519424 -0.789191 12 1 0 -0.868950 -2.424010 -0.568818 13 1 0 0.327141 -2.551822 1.630899 14 1 0 -3.125282 -1.457459 -1.205042 15 16 0 1.314172 0.404769 -0.723732 16 8 0 0.488595 -0.927365 -1.060097 17 8 0 2.702883 0.471692 -0.337877 18 1 0 -2.669166 2.195707 -0.323880 19 1 0 -3.498541 0.284291 -0.920675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460359 0.000000 3 C 2.511493 1.488573 0.000000 4 C 2.872866 2.494405 1.486949 0.000000 5 C 2.395668 2.672674 2.494717 1.514610 0.000000 6 C 1.353053 2.409861 2.899350 2.516149 1.477501 7 H 4.087918 2.760418 2.133869 3.486906 4.619810 8 H 1.088366 2.202064 3.438419 3.939504 3.419920 9 H 2.173548 1.095435 2.190909 3.472742 3.767647 10 C 3.704927 2.480698 1.339113 2.487697 3.757572 11 C 4.172573 3.764898 2.501936 1.335206 2.499620 12 H 3.374307 3.773341 3.483964 2.225340 1.102080 13 H 2.157057 3.428769 3.961692 3.433844 2.221537 14 H 4.811243 4.626400 3.498706 2.133503 2.775294 15 S 2.722067 2.082735 2.704699 3.076553 2.748813 16 O 2.859004 2.720470 2.830002 2.350201 1.551827 17 O 3.144694 2.831056 3.898200 4.399142 3.830766 18 H 4.611510 3.482390 2.135478 2.774137 4.227508 19 H 4.876950 4.239975 2.796050 2.130793 3.503757 6 7 8 9 10 6 C 0.000000 7 H 4.873324 0.000000 8 H 2.149996 4.682672 0.000000 9 H 3.370654 2.509883 2.463147 0.000000 10 C 4.224564 1.079347 4.494263 2.682147 0.000000 11 C 3.670487 4.064466 5.221241 4.661663 2.985397 12 H 2.203635 5.596178 4.320414 4.867736 4.661803 13 H 1.081772 5.923701 2.557487 4.309878 5.276941 14 H 4.035536 5.143733 5.854082 5.596945 4.064439 15 S 3.032434 3.969628 3.451270 2.658296 3.602908 16 O 2.404797 4.667545 3.802428 3.676424 3.954589 17 O 3.663700 4.889309 3.458378 3.039143 4.752111 18 H 4.926931 1.799228 5.461963 3.761357 1.079758 19 H 4.580585 3.792120 5.888012 4.969426 2.765731 11 12 13 14 15 11 C 0.000000 12 H 2.711173 0.000000 13 H 4.435999 2.507134 0.000000 14 H 1.080771 2.535752 4.599936 0.000000 15 S 4.203387 3.576592 3.906399 4.838213 0.000000 16 O 3.310845 2.079479 3.147442 3.655423 1.602903 17 O 5.595713 4.603956 4.319938 6.200089 1.442873 18 H 2.757184 4.964128 5.944582 3.785513 4.385695 19 H 1.082219 3.791234 5.402769 1.803851 4.818248 16 17 18 19 16 O 0.000000 17 O 2.716989 0.000000 18 H 4.501894 5.641927 0.000000 19 H 4.169509 6.231568 2.167381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5966151 0.9693053 0.8697987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8712650712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000043 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195011326284E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-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 0.000593729 -0.001929298 0.000757819 2 6 0.013548106 -0.001967710 -0.020443634 3 6 0.000709303 0.000580845 -0.001576338 4 6 0.000311192 0.001028868 -0.001100210 5 6 0.016267572 0.008189193 -0.016543761 6 6 0.001895119 0.001345788 0.000862723 7 1 0.000184397 0.000091987 -0.000166287 8 1 -0.001725538 0.000627429 0.001034489 9 1 0.000791432 -0.000239367 -0.001029903 10 6 -0.000031041 0.000332849 0.002087208 11 6 -0.000494390 -0.001455960 0.002038327 12 1 0.000368421 0.000237472 -0.000289008 13 1 -0.002032783 0.000003614 0.000580677 14 1 0.000244858 -0.000081928 -0.000138601 15 16 -0.014005506 0.016385197 0.020050190 16 8 -0.014124794 -0.017864320 0.009664092 17 8 -0.001741679 -0.004829266 0.002776805 18 1 -0.000342089 -0.000067449 0.000726821 19 1 -0.000416310 -0.000387945 0.000708592 ------------------------------------------------------------------- Cartesian Forces: Max 0.020443634 RMS 0.006962983 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005443631 at pt 36 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 = 0.30289 NET REACTION COORDINATE UP TO THIS POINT = 2.42469 # 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 0.522909 -0.408653 1.751378 2 6 0 0.252016 0.817060 0.989513 3 6 0 -1.102274 0.922546 0.371340 4 6 0 -1.612237 -0.363824 -0.171717 5 6 0 -0.571439 -1.467957 -0.099636 6 6 0 0.098214 -1.575678 1.222616 7 1 0 -1.357551 3.030731 0.584245 8 1 0 1.127025 -0.341768 2.653206 9 1 0 0.621256 1.742609 1.447720 10 6 0 -1.731658 2.092264 0.204279 11 6 0 -2.786331 -0.521063 -0.786855 12 1 0 -0.865351 -2.421716 -0.571837 13 1 0 0.302594 -2.552550 1.638700 14 1 0 -3.122198 -1.458703 -1.206542 15 16 0 1.308555 0.411416 -0.715916 16 8 0 0.479610 -0.940607 -1.054063 17 8 0 2.701300 0.467545 -0.335613 18 1 0 -2.673777 2.194761 -0.313846 19 1 0 -3.503903 0.279343 -0.911585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468398 0.000000 3 C 2.513527 1.492437 0.000000 4 C 2.873874 2.493668 1.486513 0.000000 5 C 2.397076 2.661883 2.493613 1.519067 0.000000 6 C 1.349778 2.408980 2.899476 2.517617 1.486065 7 H 4.089951 2.766820 2.134230 3.487025 4.617776 8 H 1.087531 2.208256 3.431498 3.935001 3.425087 9 H 2.174813 1.096784 2.191268 3.471042 3.758267 10 C 3.705561 2.485499 1.338759 2.487570 3.756813 11 C 4.172090 3.765317 2.502294 1.334772 2.504920 12 H 3.372983 3.765101 3.482786 2.225500 1.104090 13 H 2.158131 3.431949 3.956785 3.425596 2.227575 14 H 4.810270 4.624616 3.498593 2.132980 2.780593 15 S 2.716117 2.046780 2.693599 3.070534 2.728777 16 O 2.855757 2.705068 2.829393 2.342443 1.514508 17 O 3.141439 2.806619 3.895379 4.395980 3.809550 18 H 4.611043 3.486699 2.134861 2.773702 4.228618 19 H 4.876467 4.243848 2.797755 2.130603 3.508798 6 7 8 9 10 6 C 0.000000 7 H 4.872963 0.000000 8 H 2.151179 4.671988 0.000000 9 H 3.366790 2.514065 2.460412 0.000000 10 C 4.223652 1.079374 4.482614 2.684140 0.000000 11 C 3.670257 4.066518 5.213494 4.661458 2.987334 12 H 2.205515 5.595351 4.323962 4.861092 4.661422 13 H 1.081285 5.919543 2.568358 4.311196 5.269729 14 H 4.035535 5.145475 5.848170 5.595262 4.066126 15 S 3.028427 3.957190 3.457054 2.631687 3.593731 16 O 2.394169 4.672337 3.810721 3.671326 3.958716 17 O 3.657716 4.887774 3.473668 3.022027 4.752085 18 H 4.925531 1.799406 5.448254 3.763615 1.080068 19 H 4.579429 3.796639 5.876990 4.972364 2.769962 11 12 13 14 15 11 C 0.000000 12 H 2.710881 0.000000 13 H 4.421732 2.503535 0.000000 14 H 1.080792 2.534482 4.584878 0.000000 15 S 4.200315 3.573971 3.916793 4.834215 0.000000 16 O 3.303603 2.057947 3.143353 3.642073 1.621561 17 O 5.594199 4.596154 4.332744 6.195327 1.444825 18 H 2.759005 4.964758 5.933648 3.787583 4.381889 19 H 1.082182 3.791188 5.386372 1.803747 4.818245 16 17 18 19 16 O 0.000000 17 O 2.726713 0.000000 18 H 4.508026 5.645813 0.000000 19 H 4.168568 6.234718 2.171457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6007416 0.9729074 0.8709215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1116619389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 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) = -0.232370109273E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.40D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242462 -0.000793647 0.000209877 2 6 0.012239734 -0.002058067 -0.018132779 3 6 0.001303008 0.000507171 -0.002040164 4 6 0.000655491 0.000833696 -0.001102548 5 6 0.011079389 0.005188918 -0.011412043 6 6 0.000726800 0.001139657 0.000498101 7 1 0.000215255 0.000078816 -0.000156450 8 1 -0.001624910 0.000621683 0.000825815 9 1 0.000827154 -0.000190590 -0.001065504 10 6 0.000187435 0.000225644 0.002434276 11 6 -0.000450156 -0.001561088 0.002261368 12 1 0.000194313 0.000140314 -0.000161907 13 1 -0.001829065 0.000105104 0.000517553 14 1 0.000234544 -0.000099985 -0.000088395 15 16 -0.013391329 0.016270596 0.018184996 16 8 -0.007654848 -0.014544924 0.004915934 17 8 -0.002207736 -0.005381576 0.002764641 18 1 -0.000351252 -0.000081580 0.000841507 19 1 -0.000396290 -0.000400145 0.000705723 ------------------------------------------------------------------- Cartesian Forces: Max 0.018184996 RMS 0.005787788 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 = 0.000007798 at pt 33 Maximum DWI gradient std dev = 0.006707168 at pt 36 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 = 0.30251 NET REACTION COORDINATE UP TO THIS POINT = 2.72720 # 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 0.522798 -0.409251 1.751097 2 6 0 0.267275 0.814511 0.966966 3 6 0 -1.100114 0.923179 0.368274 4 6 0 -1.611124 -0.362893 -0.173222 5 6 0 -0.559653 -1.462770 -0.112066 6 6 0 0.098374 -1.573966 1.223257 7 1 0 -1.353780 3.031912 0.582090 8 1 0 1.103805 -0.332160 2.666194 9 1 0 0.634249 1.739991 1.430977 10 6 0 -1.731225 2.092464 0.207825 11 6 0 -2.786888 -0.523234 -0.783643 12 1 0 -0.863439 -2.420472 -0.573703 13 1 0 0.276160 -2.552050 1.647615 14 1 0 -3.118744 -1.460589 -1.207316 15 16 0 1.302027 0.419524 -0.707437 16 8 0 0.474878 -0.953606 -1.051101 17 8 0 2.698886 0.461794 -0.332801 18 1 0 -2.679654 2.193443 -0.299681 19 1 0 -3.510083 0.273197 -0.900605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475719 0.000000 3 C 2.514242 1.496660 0.000000 4 C 2.873809 2.492928 1.486045 0.000000 5 C 2.398537 2.652193 2.493106 1.522847 0.000000 6 C 1.347335 2.408119 2.898811 2.517784 1.492800 7 H 4.090199 2.773593 2.134671 3.487323 4.616780 8 H 1.086699 2.214049 3.422510 3.928622 3.429884 9 H 2.175809 1.098404 2.191925 3.469478 3.750209 10 C 3.704172 2.490675 1.338384 2.487649 3.756940 11 C 4.170362 3.765913 2.502844 1.334445 2.508848 12 H 3.372144 3.757298 3.481858 2.225545 1.105706 13 H 2.159427 3.434689 3.950703 3.416093 2.231947 14 H 4.808154 4.622630 3.498528 2.132417 2.783617 15 S 2.708958 2.007574 2.679758 3.063334 2.713550 16 O 2.854984 2.691084 2.831528 2.339022 1.487041 17 O 3.136353 2.779665 3.890602 4.391101 3.790877 18 H 4.608189 3.491452 2.134170 2.773554 4.230544 19 H 4.874566 4.248444 2.800086 2.130667 3.512893 6 7 8 9 10 6 C 0.000000 7 H 4.871751 0.000000 8 H 2.152915 4.658347 0.000000 9 H 3.363425 2.518319 2.457653 0.000000 10 C 4.221521 1.079399 4.467637 2.686225 0.000000 11 C 3.668300 4.069163 5.203401 4.661642 2.989867 12 H 2.206971 5.595067 4.327589 4.855024 4.661590 13 H 1.080895 5.913770 2.578839 4.312398 5.260617 14 H 4.033657 5.147780 5.840150 5.593680 4.068417 15 S 3.024957 3.942177 3.462038 2.600457 3.582883 16 O 2.387323 4.679280 3.820998 3.666276 3.966148 17 O 3.650795 4.885349 3.488355 3.001238 4.751552 18 H 4.922413 1.799580 5.430437 3.765998 1.080405 19 H 4.576436 3.802438 5.863146 4.976269 2.775371 11 12 13 14 15 11 C 0.000000 12 H 2.709842 0.000000 13 H 4.405607 2.500050 0.000000 14 H 1.080862 2.531648 4.568072 0.000000 15 S 4.196884 3.573892 3.927967 4.829899 0.000000 16 O 3.300890 2.042228 3.142862 3.632569 1.639441 17 O 5.591713 4.588643 4.344526 6.189116 1.446842 18 H 2.761531 4.966078 5.920177 3.790588 4.377995 19 H 1.082125 3.790441 5.367596 1.803672 4.818209 16 17 18 19 16 O 0.000000 17 O 2.732311 0.000000 18 H 4.518808 5.650521 0.000000 19 H 4.172243 6.237730 2.176711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046816 0.9767242 0.8720430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3348311548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000423 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000018 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262003472711E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202257 0.000167203 -0.000401848 2 6 0.009902546 -0.001751094 -0.014501797 3 6 0.001824727 0.000422942 -0.002418301 4 6 0.000970064 0.000557753 -0.001112055 5 6 0.006268680 0.002382906 -0.006777856 6 6 -0.000479766 0.001004768 0.000397838 7 1 0.000233626 0.000052455 -0.000114524 8 1 -0.001380158 0.000567319 0.000534541 9 1 0.000758303 -0.000119828 -0.000956949 10 6 0.000410335 0.000089053 0.002720914 11 6 -0.000388241 -0.001594404 0.002417554 12 1 0.000059318 0.000045243 -0.000060349 13 1 -0.001486297 0.000202108 0.000452389 14 1 0.000190515 -0.000118336 -0.000002143 15 16 -0.011741661 0.015224428 0.014607386 16 8 -0.001735242 -0.010862568 0.000980256 17 8 -0.002543873 -0.005804399 0.002670118 18 1 -0.000323673 -0.000084413 0.000915893 19 1 -0.000336948 -0.000381135 0.000648932 ------------------------------------------------------------------- Cartesian Forces: Max 0.015224428 RMS 0.004573860 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 = 0.000005164 at pt 33 Maximum DWI gradient std dev = 0.007470446 at pt 36 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 3.02925 # 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 0.521852 -0.408547 1.749772 2 6 0 0.282449 0.812118 0.944685 3 6 0 -1.096611 0.923832 0.363767 4 6 0 -1.609137 -0.362191 -0.175274 5 6 0 -0.551314 -1.460157 -0.121463 6 6 0 0.096564 -1.571930 1.224025 7 1 0 -1.348639 3.032858 0.580646 8 1 0 1.079898 -0.321263 2.677243 9 1 0 0.648480 1.738018 1.412867 10 6 0 -1.730311 2.092512 0.212894 11 6 0 -2.787501 -0.526088 -0.779218 12 1 0 -0.862850 -2.420542 -0.574677 13 1 0 0.249334 -2.549772 1.657881 14 1 0 -3.115491 -1.463448 -1.206177 15 16 0 1.294868 0.429146 -0.699199 16 8 0 0.475314 -0.965994 -1.051227 17 8 0 2.695438 0.453786 -0.329294 18 1 0 -2.686692 2.191925 -0.280497 19 1 0 -3.516690 0.265939 -0.887842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481723 0.000000 3 C 2.513099 1.500583 0.000000 4 C 2.872119 2.492270 1.485633 0.000000 5 C 2.399810 2.644818 2.493231 1.525586 0.000000 6 C 1.345638 2.407545 2.896988 2.516132 1.497523 7 H 4.087647 2.779327 2.135075 3.487927 4.616911 8 H 1.085927 2.218612 3.411689 3.920388 3.433757 9 H 2.176530 1.100211 2.192909 3.468416 3.744596 10 C 3.699936 2.495221 1.337965 2.488157 3.758096 11 C 4.166704 3.766594 2.503557 1.334223 2.511108 12 H 3.371733 3.751035 3.481402 2.225595 1.106705 13 H 2.160453 3.436867 3.943631 3.405860 2.234807 14 H 4.804239 4.620650 3.498530 2.131814 2.784174 15 S 2.701248 1.968251 2.663415 3.055152 2.704002 16 O 2.856310 2.680026 2.836300 2.340258 1.470585 17 O 3.128996 2.752080 3.883415 4.383938 3.774622 18 H 4.602087 3.495817 2.133423 2.774114 4.233537 19 H 4.870499 4.253225 2.802880 2.130976 3.515707 6 7 8 9 10 6 C 0.000000 7 H 4.868945 0.000000 8 H 2.154753 4.641513 0.000000 9 H 3.360957 2.521445 2.454671 0.000000 10 C 4.217582 1.079429 4.449337 2.687796 0.000000 11 C 3.663960 4.072549 5.190940 4.662337 2.993159 12 H 2.208154 5.595564 4.330846 4.850574 4.662661 13 H 1.080622 5.905905 2.587507 4.313293 5.249551 14 H 4.029261 5.150852 5.829823 5.592518 4.071528 15 S 3.023083 3.924977 3.465500 2.567447 3.570771 16 O 2.384823 4.688350 3.831800 3.662434 3.977089 17 O 3.642867 4.882024 3.499992 2.978996 4.750436 18 H 4.916982 1.799757 5.408470 3.767876 1.080733 19 H 4.570924 3.809560 5.846645 4.980856 2.781931 11 12 13 14 15 11 C 0.000000 12 H 2.708334 0.000000 13 H 4.388294 2.497592 0.000000 14 H 1.080979 2.527689 4.550272 0.000000 15 S 4.193401 3.576587 3.939914 4.825993 0.000000 16 O 3.303554 2.033099 3.146218 3.628409 1.655901 17 O 5.587952 4.580763 4.353579 6.181554 1.448804 18 H 2.765227 4.968681 5.904342 3.795063 4.374417 19 H 1.082045 3.789211 5.347137 1.803628 4.818020 16 17 18 19 16 O 0.000000 17 O 2.732382 0.000000 18 H 4.534838 5.656044 0.000000 19 H 4.180962 6.240016 2.183389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6081120 0.9806702 0.8731862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5314542391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000442 -0.000007 0.000362 Rot= 1.000000 0.000084 -0.000010 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) = -0.284517636480E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637157 0.000785402 -0.000823015 2 6 0.006858992 -0.001025055 -0.010029701 3 6 0.001985670 0.000336730 -0.002549835 4 6 0.001210433 0.000259870 -0.001188677 5 6 0.003332669 0.000645493 -0.003894805 6 6 -0.001445299 0.000952913 0.000429965 7 1 0.000224874 0.000017141 -0.000032365 8 1 -0.001027169 0.000462161 0.000253234 9 1 0.000572305 -0.000040482 -0.000700600 10 6 0.000542324 -0.000018088 0.002859137 11 6 -0.000310600 -0.001550709 0.002479531 12 1 0.000017884 -0.000013003 -0.000026070 13 1 -0.001098509 0.000256818 0.000378457 14 1 0.000116638 -0.000134851 0.000107252 15 16 -0.009165209 0.013167717 0.009675461 16 8 0.001949265 -0.007692787 -0.000859694 17 8 -0.002627448 -0.006011544 0.002461141 18 1 -0.000249985 -0.000066977 0.000906609 19 1 -0.000249677 -0.000330749 0.000553976 ------------------------------------------------------------------- Cartesian Forces: Max 0.013167717 RMS 0.003453303 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 = 0.000003185 at pt 33 Maximum DWI gradient std dev = 0.007818929 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30196 NET REACTION COORDINATE UP TO THIS POINT = 3.33121 # 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 0.519645 -0.406451 1.747456 2 6 0 0.295570 0.810896 0.925255 3 6 0 -1.092037 0.924487 0.357769 4 6 0 -1.605927 -0.361858 -0.178373 5 6 0 -0.544865 -1.459451 -0.129206 6 6 0 0.092285 -1.569285 1.225059 7 1 0 -1.342383 3.033166 0.581711 8 1 0 1.057549 -0.310028 2.685117 9 1 0 0.661284 1.737368 1.396699 10 6 0 -1.728975 2.092466 0.219917 11 6 0 -2.788171 -0.529838 -0.773160 12 1 0 -0.861907 -2.421620 -0.575997 13 1 0 0.223126 -2.545484 1.669215 14 1 0 -3.113369 -1.467724 -1.201449 15 16 0 1.287688 0.440017 -0.692691 16 8 0 0.480616 -0.977723 -1.053044 17 8 0 2.690886 0.442684 -0.325028 18 1 0 -2.694290 2.190868 -0.256540 19 1 0 -3.523205 0.257774 -0.873257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485987 0.000000 3 C 2.510010 1.503462 0.000000 4 C 2.868600 2.491794 1.485333 0.000000 5 C 2.400803 2.640586 2.493933 1.527409 0.000000 6 C 1.344515 2.407586 2.893736 2.512255 1.500685 7 H 4.081308 2.781977 2.135263 3.489036 4.617905 8 H 1.085286 2.221306 3.400191 3.911057 3.436469 9 H 2.176936 1.101977 2.194148 3.468118 3.742035 10 C 3.692459 2.497740 1.337485 2.489474 3.760334 11 C 4.160575 3.767180 2.504183 1.334050 2.512226 12 H 3.371650 3.747355 3.481567 2.225823 1.107207 13 H 2.160905 3.438607 3.935765 3.395179 2.236872 14 H 4.798035 4.619074 3.498516 2.131198 2.783340 15 S 2.694571 1.933804 2.645991 3.046396 2.698841 16 O 2.858440 2.673400 2.842892 2.344781 1.461900 17 O 3.119376 2.726963 3.874127 4.373946 3.758531 18 H 4.592543 3.498604 2.132677 2.776158 4.238050 19 H 4.863535 4.257186 2.805442 2.131376 3.517525 6 7 8 9 10 6 C 0.000000 7 H 4.863612 0.000000 8 H 2.156208 4.621790 0.000000 9 H 3.359638 2.521503 2.451301 0.000000 10 C 4.211379 1.079474 4.428759 2.687796 0.000000 11 C 3.656549 4.076883 5.176636 4.663394 2.997428 12 H 2.209244 5.596948 4.333358 4.848589 4.665003 13 H 1.080444 5.895322 2.593373 4.313823 5.236578 14 H 4.021749 5.155004 5.817406 5.592047 4.075755 15 S 3.023913 3.907146 3.467725 2.537922 3.558608 16 O 2.385477 4.699253 3.840901 3.661366 3.991087 17 O 3.633665 4.878528 3.506471 2.959702 4.749096 18 H 4.909062 1.799940 5.383691 3.768122 1.080985 19 H 4.562109 3.817815 5.828184 4.985162 2.789334 11 12 13 14 15 11 C 0.000000 12 H 2.707066 0.000000 13 H 4.369890 2.496721 0.000000 14 H 1.081118 2.523923 4.531498 0.000000 15 S 4.190432 3.580969 3.952861 4.823651 0.000000 16 O 3.311179 2.028492 3.151963 3.630269 1.670690 17 O 5.582714 4.570510 4.358440 6.173099 1.450569 18 H 2.770912 4.973402 5.886671 3.801813 4.371711 19 H 1.081955 3.788142 5.325168 1.803613 4.817728 16 17 18 19 16 O 0.000000 17 O 2.726327 0.000000 18 H 4.555702 5.662240 0.000000 19 H 4.193967 6.240968 2.191869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107071 0.9846086 0.8743936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7035768516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000438 -0.000002 0.000484 Rot= 1.000000 0.000074 -0.000045 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) = -0.300950796066E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.59D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000962405 0.001026457 -0.000854053 2 6 0.003825168 -0.000148759 -0.005709750 3 6 0.001616211 0.000280929 -0.002292150 4 6 0.001316933 0.000051656 -0.001335548 5 6 0.002106302 -0.000002356 -0.002521986 6 6 -0.001910921 0.000947389 0.000393788 7 1 0.000176625 -0.000016478 0.000084238 8 1 -0.000665051 0.000323641 0.000072793 9 1 0.000326854 0.000023197 -0.000390956 10 6 0.000462977 -0.000041685 0.002769119 11 6 -0.000231082 -0.001454716 0.002420088 12 1 0.000053679 -0.000028927 -0.000050745 13 1 -0.000762670 0.000259549 0.000278879 14 1 0.000036645 -0.000145550 0.000205409 15 16 -0.006125754 0.010281355 0.004570228 16 8 0.003458269 -0.005147931 -0.000945635 17 8 -0.002415120 -0.005915133 0.002070496 18 1 -0.000144760 -0.000026560 0.000780798 19 1 -0.000161901 -0.000266078 0.000454985 ------------------------------------------------------------------- Cartesian Forces: Max 0.010281355 RMS 0.002456670 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 = 0.000002017 at pt 33 Maximum DWI gradient std dev = 0.009016943 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 3.63289 # 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 0.515762 -0.403036 1.744830 2 6 0 0.304737 0.811755 0.910945 3 6 0 -1.087494 0.925235 0.350883 4 6 0 -1.601284 -0.361802 -0.183168 5 6 0 -0.538485 -1.459449 -0.136732 6 6 0 0.085648 -1.565717 1.226147 7 1 0 -1.336455 3.032413 0.588167 8 1 0 1.038180 -0.299822 2.689978 9 1 0 0.669839 1.738564 1.385411 10 6 0 -1.727853 2.092562 0.229105 11 6 0 -2.788980 -0.534771 -0.765105 12 1 0 -0.858522 -2.422907 -0.579238 13 1 0 0.198055 -2.539433 1.680374 14 1 0 -3.113224 -1.473908 -1.191686 15 16 0 1.281407 0.451342 -0.689390 16 8 0 0.490172 -0.988302 -1.054867 17 8 0 2.685493 0.427722 -0.320269 18 1 0 -2.701414 2.191441 -0.230357 19 1 0 -3.529430 0.248730 -0.856407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488494 0.000000 3 C 2.505558 1.504944 0.000000 4 C 2.863697 2.491432 1.485144 0.000000 5 C 2.401609 2.639511 2.495175 1.528571 0.000000 6 C 1.343822 2.408262 2.889151 2.506256 1.502756 7 H 4.070736 2.780112 2.135061 3.490814 4.619423 8 H 1.084840 2.222273 3.389781 3.901996 3.438154 9 H 2.177010 1.103355 2.195443 3.468425 3.742226 10 C 3.682287 2.497358 1.336990 2.491965 3.763671 11 C 4.151921 3.767408 2.504416 1.333863 2.512889 12 H 3.371917 3.746579 3.482471 2.226370 1.107468 13 H 2.160853 3.440038 3.927353 3.384152 2.238466 14 H 4.789512 4.618199 3.498426 2.130692 2.782520 15 S 2.691022 1.909150 2.630292 3.037659 2.696027 16 O 2.860331 2.671891 2.850751 2.350862 1.457081 17 O 3.108460 2.707649 3.864375 4.361032 3.740205 18 H 4.580710 3.499007 2.132102 2.780569 4.244530 19 H 4.853330 4.259269 2.806824 2.131607 3.518744 6 7 8 9 10 6 C 0.000000 7 H 4.855121 0.000000 8 H 2.156991 4.600031 0.000000 9 H 3.359303 2.516914 2.447976 0.000000 10 C 4.203081 1.079554 4.407985 2.685383 0.000000 11 C 3.645740 4.082398 5.161390 4.664354 3.002886 12 H 2.210349 5.599265 4.335059 4.849080 4.668899 13 H 1.080315 5.881590 2.596338 4.314029 5.222134 14 H 4.010876 5.160592 5.803442 5.592223 4.081373 15 S 3.027812 3.891951 3.470379 2.517093 3.548645 16 O 2.387482 4.711929 3.846840 3.663746 4.007485 17 O 3.622760 4.877062 3.507783 2.947967 4.748802 18 H 4.899527 1.800091 5.359040 3.765787 1.081066 19 H 4.549510 3.826856 5.808684 4.987907 2.797094 11 12 13 14 15 11 C 0.000000 12 H 2.706709 0.000000 13 H 4.349875 2.497154 0.000000 14 H 1.081241 2.521780 4.510946 0.000000 15 S 4.188819 3.585071 3.966632 4.824072 0.000000 16 O 3.323024 2.025658 3.157987 3.638543 1.682914 17 O 5.576210 4.555567 4.358202 6.164469 1.451986 18 H 2.779543 4.980982 5.868474 3.811630 4.370529 19 H 1.081886 3.787904 5.301250 1.803641 4.817998 16 17 18 19 16 O 0.000000 17 O 2.713704 0.000000 18 H 4.580044 5.668999 0.000000 19 H 4.210325 6.240573 2.202652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6122586 0.9881864 0.8755964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8486161643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000431 0.000005 0.000632 Rot= 1.000000 0.000041 -0.000080 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312582754579E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125705 0.000994322 -0.000565254 2 6 0.001612760 0.000446706 -0.002679746 3 6 0.000901252 0.000298252 -0.001701018 4 6 0.001197110 0.000006195 -0.001423430 5 6 0.001621986 -0.000011780 -0.001823491 6 6 -0.001812124 0.000916016 0.000234335 7 1 0.000092830 -0.000036100 0.000198281 8 1 -0.000398816 0.000197015 0.000013011 9 1 0.000127677 0.000051813 -0.000167065 10 6 0.000139380 -0.000003545 0.002448005 11 6 -0.000176829 -0.001324925 0.002214906 12 1 0.000099646 -0.000016179 -0.000083921 13 1 -0.000505281 0.000222215 0.000165918 14 1 -0.000014307 -0.000143119 0.000252951 15 16 -0.003330549 0.007100057 0.000943394 16 8 0.003670720 -0.003064011 -0.000453107 17 8 -0.001938132 -0.005437980 0.001493561 18 1 -0.000061067 0.000017622 0.000559637 19 1 -0.000100553 -0.000212575 0.000373033 ------------------------------------------------------------------- Cartesian Forces: Max 0.007100057 RMS 0.001700924 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 = 0.000000952 at pt 33 Maximum DWI gradient std dev = 0.009968654 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30114 NET REACTION COORDINATE UP TO THIS POINT = 3.93403 # 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 0.510095 -0.398572 1.742829 2 6 0 0.309456 0.814588 0.901782 3 6 0 -1.084452 0.926379 0.344333 4 6 0 -1.595753 -0.361579 -0.189653 5 6 0 -0.531509 -1.458874 -0.144479 6 6 0 0.077901 -1.561207 1.226774 7 1 0 -1.333718 3.030578 0.601865 8 1 0 1.021224 -0.291254 2.693386 9 1 0 0.673526 1.741445 1.378782 10 6 0 -1.728309 2.092998 0.239967 11 6 0 -2.790121 -0.540952 -0.755298 12 1 0 -0.852055 -2.423319 -0.584930 13 1 0 0.175560 -2.532438 1.689372 14 1 0 -3.114803 -1.482056 -1.177403 15 16 0 1.277058 0.461657 -0.689331 16 8 0 0.502759 -0.996506 -1.055919 17 8 0 2.680223 0.409273 -0.315827 18 1 0 -2.707606 2.194036 -0.206403 19 1 0 -3.535852 0.238526 -0.837254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489756 0.000000 3 C 2.500774 1.505399 0.000000 4 C 2.858401 2.490868 1.485061 0.000000 5 C 2.402315 2.640173 2.496821 1.529285 0.000000 6 C 1.343438 2.409074 2.884069 2.499299 1.504057 7 H 4.057156 2.774992 2.134505 3.493121 4.621228 8 H 1.084586 2.222464 3.381502 3.894282 3.439156 9 H 2.176904 1.104147 2.196566 3.468765 3.743591 10 C 3.671099 2.494958 1.336579 2.495414 3.767747 11 C 4.141538 3.767065 2.504307 1.333657 2.513365 12 H 3.372465 3.747461 3.483965 2.227129 1.107655 13 H 2.160592 3.441048 3.919206 3.373562 2.239531 14 H 4.779287 4.617698 3.498366 2.130406 2.782243 15 S 2.691399 1.895378 2.619381 3.029925 2.693737 16 O 2.861918 2.673953 2.859621 2.357394 1.454035 17 O 3.098408 2.695809 3.856940 4.346735 3.719483 18 H 4.568886 3.497658 2.131875 2.787053 4.252409 19 H 4.840704 4.259400 2.806894 2.131548 3.519542 6 7 8 9 10 6 C 0.000000 7 H 4.844344 0.000000 8 H 2.157218 4.577639 0.000000 9 H 3.359373 2.508883 2.445597 0.000000 10 C 4.193971 1.079690 4.389061 2.681287 0.000000 11 C 3.632503 4.088866 5.146078 4.664813 3.009267 12 H 2.211408 5.602274 4.336154 4.850651 4.673905 13 H 1.080196 5.865811 2.597325 4.313991 5.207701 14 H 3.997460 5.167391 5.788587 5.592538 4.088070 15 S 3.033383 3.883645 3.474925 2.505833 3.543600 16 O 2.389577 4.726342 3.850127 3.667875 4.025174 17 O 3.610330 4.881099 3.506905 2.945032 4.751736 18 H 4.890286 1.800185 5.337566 3.761609 1.080961 19 H 4.534144 3.836146 5.789044 4.988832 2.804761 11 12 13 14 15 11 C 0.000000 12 H 2.707107 0.000000 13 H 4.328705 2.498069 0.000000 14 H 1.081327 2.521315 4.488674 0.000000 15 S 4.189454 3.587075 3.979464 4.827492 0.000000 16 O 3.337808 2.023152 3.162715 3.652023 1.691203 17 O 5.569625 4.535744 4.352909 6.156441 1.452969 18 H 2.790745 4.990623 5.852023 3.823913 4.371717 19 H 1.081859 3.788384 5.276046 1.803715 4.820350 16 17 18 19 16 O 0.000000 17 O 2.695422 0.000000 18 H 4.605180 5.676799 0.000000 19 H 4.228889 6.240243 2.215397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6131514 0.9908368 0.8765237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9569620721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000442 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320912749622E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001121212 0.000870126 -0.000259902 2 6 0.000503251 0.000613417 -0.001259145 3 6 0.000278648 0.000363802 -0.001095575 4 6 0.000859395 0.000074035 -0.001301217 5 6 0.001281831 0.000185007 -0.001362474 6 6 -0.001363454 0.000823631 0.000032436 7 1 0.000002381 -0.000043595 0.000247440 8 1 -0.000262564 0.000123411 0.000014020 9 1 0.000030192 0.000054031 -0.000075269 10 6 -0.000279875 0.000012454 0.002008536 11 6 -0.000147656 -0.001159089 0.001890943 12 1 0.000110161 0.000006097 -0.000091081 13 1 -0.000316761 0.000164354 0.000076029 14 1 -0.000020656 -0.000125204 0.000239754 15 16 -0.001285411 0.004366626 -0.000455481 16 8 0.003147111 -0.001553426 -0.000155443 17 8 -0.001300413 -0.004626835 0.000894941 18 1 -0.000045160 0.000032871 0.000346046 19 1 -0.000069808 -0.000181714 0.000305442 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626835 RMS 0.001192643 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 = 0.000000324 at pt 26 Maximum DWI gradient std dev = 0.010264857 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30156 NET REACTION COORDINATE UP TO THIS POINT = 4.23559 # 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 0.502910 -0.393166 1.741604 2 6 0 0.311120 0.818664 0.895287 3 6 0 -1.083407 0.928255 0.338653 4 6 0 -1.590383 -0.360759 -0.196920 5 6 0 -0.524260 -1.456981 -0.152427 6 6 0 0.070561 -1.555901 1.226453 7 1 0 -1.336481 3.028148 0.621127 8 1 0 1.004361 -0.283195 2.696835 9 1 0 0.674164 1.745562 1.373837 10 6 0 -1.731702 2.093532 0.251840 11 6 0 -2.791783 -0.548228 -0.744301 12 1 0 -0.843803 -2.422223 -0.592290 13 1 0 0.156836 -2.525150 1.695183 14 1 0 -3.116758 -1.491858 -1.160647 15 16 0 1.275261 0.469983 -0.690773 16 8 0 0.516291 -1.001769 -1.056711 17 8 0 2.676360 0.388456 -0.312295 18 1 0 -2.714491 2.196972 -0.185866 19 1 0 -3.543362 0.226604 -0.816271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490492 0.000000 3 C 2.496163 1.505509 0.000000 4 C 2.853210 2.489914 1.485066 0.000000 5 C 2.402943 2.640857 2.498631 1.529805 0.000000 6 C 1.343227 2.409585 2.879386 2.492608 1.504961 7 H 4.042799 2.769761 2.133867 3.495477 4.623254 8 H 1.084441 2.222667 3.374523 3.887484 3.439876 9 H 2.176864 1.104514 2.197419 3.468723 3.744594 10 C 3.660131 2.492476 1.336298 2.498980 3.771935 11 C 4.130227 3.766252 2.504265 1.333467 2.513525 12 H 3.373095 3.748343 3.485652 2.227854 1.107826 13 H 2.160388 3.441617 3.912082 3.364138 2.240210 14 H 4.767828 4.616895 3.498480 2.130252 2.781864 15 S 2.694069 1.888580 2.614010 3.024225 2.690963 16 O 2.863764 2.677007 2.868984 2.363940 1.451790 17 O 3.090844 2.690296 3.853695 4.333559 3.697994 18 H 4.558029 3.496134 2.131947 2.793873 4.260235 19 H 4.826920 4.258756 2.806696 2.131365 3.519961 6 7 8 9 10 6 C 0.000000 7 H 4.833187 0.000000 8 H 2.157263 4.555557 0.000000 9 H 3.359422 2.500859 2.444424 0.000000 10 C 4.185258 1.079852 4.371827 2.677340 0.000000 11 C 3.618327 4.095457 5.130533 4.664845 3.015787 12 H 2.212329 5.605503 4.336991 4.851836 4.678992 13 H 1.080090 5.850019 2.597684 4.313916 5.194424 14 H 3.982631 5.174414 5.772750 5.592458 4.094939 15 S 3.038300 3.884133 3.480884 2.500207 3.544891 16 O 2.391354 4.742166 3.852748 3.671555 4.043101 17 O 3.597006 4.893072 3.507358 2.948486 4.759889 18 H 4.882132 1.800279 5.318933 3.757583 1.080815 19 H 4.517797 3.845138 5.769193 4.989121 2.812187 11 12 13 14 15 11 C 0.000000 12 H 2.707322 0.000000 13 H 4.307396 2.498882 0.000000 14 H 1.081383 2.520899 4.465409 0.000000 15 S 4.192907 3.586779 3.989296 4.833160 0.000000 16 O 3.353603 2.020700 3.165884 3.667429 1.695877 17 O 5.564584 4.513298 4.343624 6.149431 1.453606 18 H 2.802490 5.000161 5.837919 3.836598 4.376705 19 H 1.081857 3.788676 5.250812 1.803800 4.826397 16 17 18 19 16 O 0.000000 17 O 2.674468 0.000000 18 H 4.629068 5.687529 0.000000 19 H 4.248234 6.242205 2.228629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143945 0.9922144 0.8768545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0272742469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000496 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -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) = -0.326975444790E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.67D-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 -0.000979768 0.000756726 -0.000117857 2 6 0.000089244 0.000576892 -0.000746748 3 6 -0.000062285 0.000405494 -0.000694054 4 6 0.000462875 0.000133764 -0.001004274 5 6 0.000926313 0.000315685 -0.001008481 6 6 -0.000868598 0.000702403 -0.000129328 7 1 -0.000063994 -0.000048725 0.000217343 8 1 -0.000199148 0.000091291 0.000013082 9 1 -0.000001846 0.000050881 -0.000051853 10 6 -0.000610293 -0.000044203 0.001564579 11 6 -0.000122681 -0.000953687 0.001520082 12 1 0.000089448 0.000020976 -0.000076192 13 1 -0.000185288 0.000113163 0.000022020 14 1 -0.000006849 -0.000100491 0.000194618 15 16 0.000068451 0.002414993 -0.000493127 16 8 0.002240620 -0.000625397 -0.000146799 17 8 -0.000663989 -0.003662143 0.000477264 18 1 -0.000063326 0.000013248 0.000218903 19 1 -0.000048884 -0.000160869 0.000240825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662143 RMS 0.000833308 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012467086 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 4.53759 # 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 0.494806 -0.386650 1.740519 2 6 0 0.311191 0.823718 0.889285 3 6 0 -1.084040 0.930871 0.333564 4 6 0 -1.586055 -0.359369 -0.203877 5 6 0 -0.517450 -1.453812 -0.160433 6 6 0 0.064510 -1.549806 1.224912 7 1 0 -1.345428 3.025534 0.642365 8 1 0 0.986613 -0.274340 2.700351 9 1 0 0.673214 1.750945 1.368336 10 6 0 -1.738811 2.093513 0.264322 11 6 0 -2.794117 -0.556334 -0.732562 12 1 0 -0.835427 -2.419786 -0.600210 13 1 0 0.142351 -2.517567 1.697981 14 1 0 -3.118341 -1.502904 -1.142894 15 16 0 1.276488 0.476035 -0.692113 16 8 0 0.528450 -1.004062 -1.058259 17 8 0 2.674935 0.366259 -0.309336 18 1 0 -2.724489 2.197679 -0.166427 19 1 0 -3.552238 0.212964 -0.794412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491076 0.000000 3 C 2.491614 1.505648 0.000000 4 C 2.848053 2.488823 1.485121 0.000000 5 C 2.403563 2.641154 2.500354 1.530232 0.000000 6 C 1.343107 2.409796 2.875314 2.486553 1.505681 7 H 4.029319 2.766469 2.133376 3.497370 4.625427 8 H 1.084327 2.223036 3.367762 3.880772 3.440558 9 H 2.177077 1.104672 2.198003 3.468369 3.745034 10 C 3.649577 2.491077 1.336134 2.501835 3.775666 11 C 4.118488 3.765351 2.504550 1.333310 2.513168 12 H 3.373748 3.748819 3.487212 2.228416 1.107980 13 H 2.160287 3.441901 3.906071 3.355930 2.240672 14 H 4.755515 4.615691 3.498795 2.130099 2.780697 15 S 2.696841 1.885073 2.613614 3.021660 2.687974 16 O 2.866268 2.679722 2.877718 2.369964 1.449922 17 O 3.085732 2.689469 3.855126 4.323621 3.677792 18 H 4.547424 3.495375 2.132104 2.799273 4.266667 19 H 4.812897 4.258396 2.807084 2.131237 3.519944 6 7 8 9 10 6 C 0.000000 7 H 4.822969 0.000000 8 H 2.157314 4.534633 0.000000 9 H 3.359472 2.495301 2.444230 0.000000 10 C 4.177137 1.079968 4.355330 2.674708 0.000000 11 C 3.604226 4.101086 5.114522 4.664729 3.021446 12 H 2.213103 5.608530 4.337796 4.852440 4.683309 13 H 1.080006 5.835562 2.597997 4.314009 5.182297 14 H 3.967272 5.180455 5.755914 5.591931 4.100923 15 S 3.041037 3.892970 3.486531 2.496955 3.552890 16 O 2.392896 4.758275 3.856107 3.674151 4.060131 17 O 3.583230 4.913328 3.509845 2.956150 4.774268 18 H 4.874217 1.800361 5.301092 3.754925 1.080721 19 H 4.501766 3.852906 5.749086 4.989720 2.818847 11 12 13 14 15 11 C 0.000000 12 H 2.706740 0.000000 13 H 4.286819 2.499458 0.000000 14 H 1.081428 2.519300 4.442097 0.000000 15 S 4.199672 3.585305 3.995055 4.840860 0.000000 16 O 3.368381 2.018476 3.168064 3.681724 1.698326 17 O 5.562448 4.491024 4.331253 6.144154 1.454037 18 H 2.812462 5.007765 5.824803 3.847456 4.387279 19 H 1.081846 3.788159 5.226644 1.803859 4.836968 16 17 18 19 16 O 0.000000 17 O 2.654443 0.000000 18 H 4.650604 5.703359 0.000000 19 H 4.266471 6.247918 2.240229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6169358 0.9921748 0.8763430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0619359905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000585 -0.000002 0.000755 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331347332062E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.70D-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 -0.000738414 0.000651310 -0.000108070 2 6 -0.000032212 0.000499520 -0.000556256 3 6 -0.000207147 0.000388918 -0.000461743 4 6 0.000132943 0.000127550 -0.000674298 5 6 0.000583551 0.000327932 -0.000708862 6 6 -0.000477171 0.000584291 -0.000207761 7 1 -0.000092630 -0.000048324 0.000154290 8 1 -0.000149371 0.000073438 -0.000000990 9 1 -0.000010941 0.000047088 -0.000047102 10 6 -0.000757099 -0.000156180 0.001161700 11 6 -0.000103979 -0.000725061 0.001157307 12 1 0.000060615 0.000023686 -0.000054523 13 1 -0.000098258 0.000077605 -0.000002907 14 1 0.000002355 -0.000073976 0.000146407 15 16 0.000884097 0.001162459 -0.000199761 16 8 0.001298424 -0.000082763 -0.000256113 17 8 -0.000192435 -0.002723384 0.000324484 18 1 -0.000074890 -0.000019040 0.000156974 19 1 -0.000027438 -0.000135070 0.000177226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723384 RMS 0.000585064 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017201947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30180 NET REACTION COORDINATE UP TO THIS POINT = 4.83939 # 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 0.487055 -0.378975 1.738750 2 6 0 0.310541 0.829671 0.882644 3 6 0 -1.085944 0.933777 0.328809 4 6 0 -1.583430 -0.357873 -0.209653 5 6 0 -0.511814 -1.449828 -0.168034 6 6 0 0.060288 -1.542955 1.222229 7 1 0 -1.359710 3.022767 0.662464 8 1 0 0.969753 -0.264203 2.702777 9 1 0 0.671261 1.757724 1.361220 10 6 0 -1.749452 2.092261 0.276877 11 6 0 -2.797300 -0.564732 -0.720651 12 1 0 -0.827923 -2.416622 -0.607652 13 1 0 0.132446 -2.509521 1.698499 14 1 0 -3.119961 -1.514409 -1.125093 15 16 0 1.280945 0.479780 -0.692806 16 8 0 0.537201 -1.003220 -1.061363 17 8 0 2.676184 0.343742 -0.305533 18 1 0 -2.738544 2.194472 -0.146384 19 1 0 -3.561968 0.198701 -0.773190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491610 0.000000 3 C 2.487082 1.505903 0.000000 4 C 2.843172 2.488072 1.485192 0.000000 5 C 2.404223 2.641270 2.501610 1.530509 0.000000 6 C 1.343046 2.409834 2.871629 2.481232 1.506255 7 H 4.017559 2.765481 2.133108 3.498481 4.627392 8 H 1.084214 2.223512 3.361068 3.874244 3.441264 9 H 2.177600 1.104733 2.198302 3.468000 3.745220 10 C 3.639511 2.490915 1.336047 2.503484 3.778371 11 C 4.107328 3.764783 2.505122 1.333188 2.512415 12 H 3.374430 3.749067 3.488368 2.228821 1.108098 13 H 2.160230 3.442026 3.900876 3.348860 2.240975 14 H 4.743561 4.614549 3.499238 2.129914 2.778950 15 S 2.698181 1.883122 2.617628 3.023201 2.685657 16 O 2.869290 2.681423 2.884292 2.374649 1.448422 17 O 3.081185 2.691497 3.860588 4.318075 3.660482 18 H 4.536612 3.495497 2.132193 2.802277 4.270798 19 H 4.799806 4.258666 2.808101 2.131187 3.519560 6 7 8 9 10 6 C 0.000000 7 H 4.814099 0.000000 8 H 2.157395 4.515911 0.000000 9 H 3.359626 2.492676 2.444804 0.000000 10 C 4.169370 1.080009 4.339584 2.673493 0.000000 11 C 3.591311 4.104854 5.099105 4.664644 3.025336 12 H 2.213748 5.610967 4.338604 4.852749 4.686324 13 H 1.079949 5.822896 2.598290 4.314332 5.170972 14 H 3.952812 5.184574 5.739457 5.591240 4.105104 15 S 3.041187 3.908529 3.490033 2.494770 3.567028 16 O 2.394484 4.772675 3.860311 3.675553 4.074515 17 O 3.568837 4.939902 3.511614 2.965995 4.794035 18 H 4.865689 1.800415 5.283396 3.753717 1.080695 19 H 4.487293 3.858289 5.730020 4.990639 2.823725 11 12 13 14 15 11 C 0.000000 12 H 2.705681 0.000000 13 H 4.268244 2.499855 0.000000 14 H 1.081466 2.516977 4.420529 0.000000 15 S 4.209972 3.583814 3.996662 4.850941 0.000000 16 O 3.380422 2.016711 3.170112 3.693265 1.699494 17 O 5.563872 4.470979 4.316001 6.141636 1.454365 18 H 2.818943 5.012527 5.811517 3.854756 4.403980 19 H 1.081807 3.787125 5.205037 1.803871 4.851728 16 17 18 19 16 O 0.000000 17 O 2.638339 0.000000 18 H 4.668289 5.724492 0.000000 19 H 4.281453 6.257337 2.248113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213466 0.9907489 0.8749497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0682983279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000655 -0.000008 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000138 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) = -0.334483078458E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454836 0.000538809 -0.000147305 2 6 -0.000053085 0.000411475 -0.000463773 3 6 -0.000254628 0.000328808 -0.000315329 4 6 -0.000074285 0.000077383 -0.000403382 5 6 0.000319211 0.000276857 -0.000463076 6 6 -0.000204671 0.000472219 -0.000211060 7 1 -0.000089900 -0.000041959 0.000097829 8 1 -0.000096581 0.000058914 -0.000015594 9 1 -0.000012854 0.000041010 -0.000045693 10 6 -0.000719074 -0.000253900 0.000818360 11 6 -0.000100266 -0.000511033 0.000837023 12 1 0.000038235 0.000019534 -0.000035055 13 1 -0.000043691 0.000053751 -0.000009743 14 1 0.000002881 -0.000049053 0.000105429 15 16 0.001211979 0.000447644 -0.000025551 16 8 0.000578300 0.000213398 -0.000348705 17 8 0.000030334 -0.001939608 0.000383778 18 1 -0.000064898 -0.000042079 0.000119995 19 1 -0.000012173 -0.000102170 0.000121851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939608 RMS 0.000428454 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023009120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 5.14100 # 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 0.481253 -0.370453 1.735721 2 6 0 0.309626 0.836231 0.874999 3 6 0 -1.088761 0.936400 0.324408 4 6 0 -1.582724 -0.356782 -0.213783 5 6 0 -0.507649 -1.445548 -0.174723 6 6 0 0.058386 -1.535610 1.218696 7 1 0 -1.376980 3.019790 0.679618 8 1 0 0.956777 -0.253023 2.702860 9 1 0 0.668651 1.765669 1.352202 10 6 0 -1.762258 2.089660 0.288712 11 6 0 -2.801353 -0.572794 -0.709197 12 1 0 -0.821548 -2.413358 -0.613861 13 1 0 0.127476 -2.501121 1.697486 14 1 0 -3.122270 -1.525403 -1.108148 15 16 0 1.287958 0.481518 -0.693127 16 8 0 0.541656 -0.999406 -1.066299 17 8 0 2.679092 0.321851 -0.298975 18 1 0 -2.755376 2.187641 -0.126088 19 1 0 -3.571806 0.185226 -0.753866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492107 0.000000 3 C 2.482864 1.506211 0.000000 4 C 2.839146 2.487913 1.485250 0.000000 5 C 2.404902 2.641282 2.502099 1.530595 0.000000 6 C 1.343027 2.409746 2.868193 2.476867 1.506693 7 H 4.007759 2.765998 2.133017 3.498819 4.628702 8 H 1.084100 2.224040 3.354995 3.868674 3.441969 9 H 2.178353 1.104752 2.198305 3.467823 3.745277 10 C 3.630335 2.491490 1.335994 2.503960 3.779750 11 C 4.098057 3.764734 2.505789 1.333100 2.511661 12 H 3.375098 3.749144 3.488930 2.229116 1.108165 13 H 2.160177 3.442031 3.896296 3.343040 2.241157 14 H 4.733590 4.613903 3.499693 2.129734 2.777391 15 S 2.697394 1.882013 2.625088 3.028751 2.684499 16 O 2.872377 2.681797 2.887849 2.377549 1.447409 17 O 3.074048 2.693914 3.868203 4.316350 3.646157 18 H 4.526140 3.496101 2.132172 2.803015 4.272552 19 H 4.788957 4.259404 2.809350 2.131176 3.519075 6 7 8 9 10 6 C 0.000000 7 H 4.806511 0.000000 8 H 2.157517 4.500138 0.000000 9 H 3.359864 2.491946 2.445897 0.000000 10 C 4.161994 1.079995 4.325439 2.673069 0.000000 11 C 3.580767 4.106618 5.086053 4.664623 3.027244 12 H 2.214269 5.612548 4.339370 4.852872 4.687936 13 H 1.079919 5.812048 2.598550 4.314810 5.160524 14 H 3.940923 5.186611 5.725501 5.590667 4.107254 15 S 3.039033 3.927995 3.490267 2.493182 3.585240 16 O 2.396303 4.783653 3.864709 3.675719 4.084900 17 O 3.552687 4.968727 3.508257 2.975377 4.816235 18 H 4.856778 1.800447 5.266866 3.753314 1.080714 19 H 4.475552 3.860944 5.713938 4.991472 2.826358 11 12 13 14 15 11 C 0.000000 12 H 2.704883 0.000000 13 H 4.253070 2.500134 0.000000 14 H 1.081486 2.515175 4.402778 0.000000 15 S 4.223068 3.582821 3.994732 4.863136 0.000000 16 O 3.388987 2.015512 3.172570 3.701727 1.699812 17 O 5.568120 4.453651 4.297182 6.141898 1.454684 18 H 2.821725 5.014659 5.798340 3.858205 4.425035 19 H 1.081752 3.786313 5.187511 1.803844 4.869167 16 17 18 19 16 O 0.000000 17 O 2.627382 0.000000 18 H 4.680992 5.748435 0.000000 19 H 4.292033 6.268917 2.251739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275677 0.9883619 0.8729570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0634273066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000650 -0.000003 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336761464366E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-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 -0.000211409 0.000421755 -0.000176919 2 6 -0.000048128 0.000324436 -0.000389452 3 6 -0.000248390 0.000256413 -0.000212386 4 6 -0.000154113 0.000027481 -0.000215575 5 6 0.000159251 0.000211504 -0.000290836 6 6 -0.000026469 0.000363914 -0.000184769 7 1 -0.000071342 -0.000032624 0.000057775 8 1 -0.000049121 0.000045641 -0.000020514 9 1 -0.000012173 0.000032624 -0.000042524 10 6 -0.000571051 -0.000277596 0.000541983 11 6 -0.000097617 -0.000345271 0.000584127 12 1 0.000024143 0.000014398 -0.000020881 13 1 -0.000010446 0.000037010 -0.000009927 14 1 0.000000486 -0.000030564 0.000073369 15 16 0.001160409 0.000098236 0.000013531 16 8 0.000158761 0.000328149 -0.000376123 17 8 0.000043057 -0.001357172 0.000497600 18 1 -0.000039991 -0.000048044 0.000091006 19 1 -0.000005858 -0.000070291 0.000080517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357172 RMS 0.000324923 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027921014 at pt 48 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 = 0.30181 NET REACTION COORDINATE UP TO THIS POINT = 5.44281 # 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 0.478212 -0.361606 1.731383 2 6 0 0.308585 0.843044 0.866629 3 6 0 -1.092136 0.938529 0.320455 4 6 0 -1.583523 -0.356280 -0.216277 5 6 0 -0.504661 -1.441327 -0.180423 6 6 0 0.059099 -1.528181 1.214477 7 1 0 -1.394543 3.016851 0.693122 8 1 0 0.949233 -0.241441 2.700276 9 1 0 0.665668 1.774287 1.341780 10 6 0 -1.775457 2.086303 0.299054 11 6 0 -2.805973 -0.580254 -0.698427 12 1 0 -0.816139 -2.410327 -0.618708 13 1 0 0.127625 -2.492767 1.695190 14 1 0 -3.125293 -1.535447 -1.092459 15 16 0 1.296176 0.481859 -0.693437 16 8 0 0.542371 -0.993367 -1.072889 17 8 0 2.682035 0.300922 -0.288657 18 1 0 -2.772751 2.178937 -0.106934 19 1 0 -3.581254 0.173114 -0.736617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492567 0.000000 3 C 2.479327 1.506467 0.000000 4 C 2.836223 2.488200 1.485285 0.000000 5 C 2.405585 2.641219 2.501943 1.530541 0.000000 6 C 1.343035 2.409554 2.865183 2.473584 1.507022 7 H 3.999896 2.766981 2.133015 3.498676 4.629290 8 H 1.084000 2.224590 3.350085 3.864495 3.442668 9 H 2.179214 1.104758 2.198061 3.467812 3.745257 10 C 3.622547 2.492201 1.335953 2.503720 3.780078 11 C 4.091168 3.765057 2.506404 1.333048 2.511138 12 H 3.375726 3.749087 3.488988 2.229336 1.108185 13 H 2.160108 3.441932 3.892494 3.338610 2.241259 14 H 4.726228 4.613758 3.500087 2.129597 2.776397 15 S 2.694485 1.881381 2.634494 3.036911 2.684184 16 O 2.875270 2.681192 2.888813 2.378884 1.446872 17 O 3.062081 2.694781 3.875813 4.316497 3.633480 18 H 4.516916 3.496722 2.132074 2.802418 4.272697 19 H 4.780817 4.260288 2.810510 2.131182 3.518692 6 7 8 9 10 6 C 0.000000 7 H 4.800229 0.000000 8 H 2.157693 4.487585 0.000000 9 H 3.360123 2.491825 2.447260 0.000000 10 C 4.155489 1.079956 4.313722 2.672774 0.000000 11 C 3.573011 4.107032 5.076175 4.664612 3.027781 12 H 2.214676 5.613351 4.340076 4.852861 4.688523 13 H 1.079911 5.803191 2.598789 4.315338 5.151582 14 H 3.932220 5.187216 5.714985 5.590281 4.107972 15 S 3.034923 3.948253 3.487237 2.491991 3.604747 16 O 2.398253 4.790854 3.868812 3.675015 4.091322 17 O 3.533387 4.995864 3.497211 2.982426 4.837585 18 H 4.848528 1.800457 5.252792 3.753031 1.080742 19 H 4.466916 3.861697 5.701701 4.991977 2.827332 11 12 13 14 15 11 C 0.000000 12 H 2.704618 0.000000 13 H 4.241829 2.500323 0.000000 14 H 1.081489 2.514368 4.389638 0.000000 15 S 4.237421 3.582206 3.989919 4.876282 0.000000 16 O 3.394450 2.014846 3.175292 3.707559 1.699558 17 O 5.573385 4.438133 4.273799 6.143567 1.455057 18 H 2.822075 5.015136 5.786593 3.859041 4.447496 19 H 1.081703 3.786017 5.174591 1.803803 4.887383 16 17 18 19 16 O 0.000000 17 O 2.620757 0.000000 18 H 4.688989 5.771885 0.000000 19 H 4.298608 6.280589 2.252444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349720 0.9857120 0.8708078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0663432269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338431442398E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 -0.000059657 0.000306632 -0.000171853 2 6 -0.000039630 0.000243464 -0.000304137 3 6 -0.000207344 0.000186880 -0.000138047 4 6 -0.000153231 -0.000002515 -0.000101886 5 6 0.000081055 0.000153262 -0.000185795 6 6 0.000072424 0.000263081 -0.000155500 7 1 -0.000049723 -0.000022316 0.000031011 8 1 -0.000017792 0.000033036 -0.000018129 9 1 -0.000010641 0.000023309 -0.000035567 10 6 -0.000397817 -0.000231979 0.000326914 11 6 -0.000080144 -0.000231124 0.000404643 12 1 0.000015834 0.000010728 -0.000012226 13 1 0.000007819 0.000024754 -0.000009560 14 1 -0.000000549 -0.000018878 0.000050312 15 16 0.000928743 -0.000040823 0.000020506 16 8 -0.000026688 0.000328785 -0.000341533 17 8 -0.000043582 -0.000938481 0.000523231 18 1 -0.000016053 -0.000041185 0.000064519 19 1 -0.000003024 -0.000046627 0.000053098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938481 RMS 0.000243744 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032165724 at pt 72 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 = 0.30225 NET REACTION COORDINATE UP TO THIS POINT = 5.74506 # 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 0.477574 -0.352948 1.726127 2 6 0 0.307388 0.849836 0.858162 3 6 0 -1.095746 0.940273 0.316912 4 6 0 -1.585182 -0.356287 -0.217414 5 6 0 -0.502298 -1.437278 -0.185485 6 6 0 0.062222 -1.521052 1.209575 7 1 0 -1.410707 3.014364 0.702734 8 1 0 0.946362 -0.230188 2.695690 9 1 0 0.662414 1.783057 1.330962 10 6 0 -1.787812 2.082919 0.307242 11 6 0 -2.810830 -0.587312 -0.687920 12 1 0 -0.811319 -2.407522 -0.622714 13 1 0 0.132385 -2.484925 1.691500 14 1 0 -3.128707 -1.544799 -1.077508 15 16 0 1.304502 0.481504 -0.693732 16 8 0 0.540545 -0.985829 -1.080762 17 8 0 2.683950 0.280725 -0.275088 18 1 0 -2.788970 2.170024 -0.090418 19 1 0 -3.590264 0.161971 -0.720486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492989 0.000000 3 C 2.476619 1.506623 0.000000 4 C 2.834135 2.488658 1.485302 0.000000 5 C 2.406279 2.641152 2.501466 1.530424 0.000000 6 C 1.343060 2.409296 2.862840 2.471217 1.507279 7 H 3.993961 2.767885 2.133053 3.498343 4.629391 8 H 1.083921 2.225141 3.346456 3.861449 3.443378 9 H 2.180100 1.104755 2.197659 3.467845 3.745226 10 C 3.616442 2.492763 1.335923 2.503208 3.779830 11 C 4.086092 3.765508 2.506934 1.333027 2.510817 12 H 3.376326 3.748984 3.488772 2.229506 1.108168 13 H 2.160019 3.441760 3.889702 3.335429 2.241307 14 H 4.720820 4.613875 3.500417 2.129505 2.775840 15 S 2.689951 1.881031 2.644440 3.046153 2.684132 16 O 2.878043 2.680196 2.888046 2.379161 1.446669 17 O 3.045406 2.693732 3.882212 4.316781 3.621014 18 H 4.509493 3.497160 2.131950 2.801336 4.272064 19 H 4.774762 4.261100 2.811507 2.131203 3.518431 6 7 8 9 10 6 C 0.000000 7 H 4.795457 0.000000 8 H 2.157909 4.478256 0.000000 9 H 3.360372 2.491710 2.448728 0.000000 10 C 4.150354 1.079913 4.304748 2.672363 0.000000 11 C 3.567462 4.106864 5.068811 4.664542 3.027714 12 H 2.214991 5.613638 4.340741 4.852802 4.688541 13 H 1.079920 5.796635 2.598999 4.315853 5.144758 14 H 3.925982 5.187172 5.707137 5.589986 4.108025 15 S 3.029202 3.967097 3.481803 2.491125 3.623381 16 O 2.400187 4.794766 3.872631 3.673961 4.094510 17 O 3.510566 5.019476 3.479334 2.987140 4.856302 18 H 4.841830 1.800446 5.241767 3.752614 1.080758 19 H 4.460757 3.861628 5.692541 4.992156 2.827561 11 12 13 14 15 11 C 0.000000 12 H 2.704711 0.000000 13 H 4.233803 2.500431 0.000000 14 H 1.081483 2.514242 4.380178 0.000000 15 S 4.251865 3.581650 3.982824 4.889430 0.000000 16 O 3.397772 2.014586 3.177943 3.711586 1.698966 17 O 5.578219 4.423169 4.245795 6.145193 1.455490 18 H 2.821416 5.014815 5.777378 3.858715 4.468960 19 H 1.081666 3.786078 5.165447 1.803763 4.905258 16 17 18 19 16 O 0.000000 17 O 2.616764 0.000000 18 H 4.693171 5.792789 0.000000 19 H 4.302421 6.291124 2.251963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428781 0.9833197 0.8688080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0869164008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339620378285E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003869 0.000196488 -0.000134658 2 6 -0.000029487 0.000164889 -0.000207688 3 6 -0.000148902 0.000123520 -0.000086244 4 6 -0.000125906 -0.000017211 -0.000042717 5 6 0.000045807 0.000106040 -0.000122642 6 6 0.000100098 0.000171688 -0.000123204 7 1 -0.000030697 -0.000013159 0.000012903 8 1 -0.000003488 0.000021022 -0.000013500 9 1 -0.000008648 0.000014199 -0.000025501 10 6 -0.000241333 -0.000157977 0.000161194 11 6 -0.000048699 -0.000151398 0.000284581 12 1 0.000010942 0.000008417 -0.000007849 13 1 0.000013795 0.000016010 -0.000009470 14 1 0.000000195 -0.000010988 0.000034771 15 16 0.000672127 -0.000069421 0.000043836 16 8 -0.000076059 0.000273999 -0.000262880 17 8 -0.000134125 -0.000615568 0.000423349 18 1 -0.000000160 -0.000029071 0.000039736 19 1 0.000000671 -0.000031479 0.000035984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672127 RMS 0.000171862 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038910757 at pt 96 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 = 0.30263 NET REACTION COORDINATE UP TO THIS POINT = 6.04769 # 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 0.478315 -0.345049 1.720464 2 6 0 0.305959 0.856301 0.850279 3 6 0 -1.099294 0.941754 0.313524 4 6 0 -1.587275 -0.356741 -0.217451 5 6 0 -0.500106 -1.433364 -0.190506 6 6 0 0.067059 -1.514619 1.203863 7 1 0 -1.424587 3.012740 0.707692 8 1 0 0.946157 -0.220120 2.690137 9 1 0 0.658758 1.791410 1.320970 10 6 0 -1.798547 2.080035 0.312300 11 6 0 -2.815997 -0.594488 -0.676448 12 1 0 -0.806600 -2.404730 -0.626926 13 1 0 0.140448 -2.478102 1.686131 14 1 0 -3.132604 -1.554153 -1.061662 15 16 0 1.312498 0.481164 -0.693675 16 8 0 0.537271 -0.976994 -1.089593 17 8 0 2.684655 0.260941 -0.259555 18 1 0 -2.802902 2.161922 -0.078358 19 1 0 -3.599337 0.150899 -0.703334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493376 0.000000 3 C 2.474710 1.506700 0.000000 4 C 2.832369 2.489147 1.485311 0.000000 5 C 2.406978 2.641125 2.500852 1.530288 0.000000 6 C 1.343094 2.409016 2.861268 2.469339 1.507495 7 H 3.990174 2.768637 2.133112 3.497965 4.629175 8 H 1.083858 2.225671 3.343966 3.858887 3.444088 9 H 2.180966 1.104738 2.197182 3.467846 3.745223 10 C 3.612210 2.493169 1.335904 2.502629 3.779251 11 C 4.081654 3.765939 2.507420 1.333026 2.510618 12 H 3.376911 3.748899 3.488420 2.229660 1.108130 13 H 2.159918 3.441553 3.887985 3.332990 2.241328 14 H 4.716025 4.614057 3.500720 2.129443 2.775527 15 S 2.684503 1.880862 2.653928 3.055742 2.684051 16 O 2.880842 2.679100 2.885945 2.378874 1.446645 17 O 3.025827 2.691538 3.887183 4.316559 3.608065 18 H 4.504115 3.497432 2.131821 2.800135 4.271010 19 H 4.769487 4.261765 2.812413 2.131238 3.518255 6 7 8 9 10 6 C 0.000000 7 H 4.792512 0.000000 8 H 2.158136 4.472348 0.000000 9 H 3.360602 2.491602 2.450197 0.000000 10 C 4.146916 1.079870 4.298630 2.671903 0.000000 11 C 3.562895 4.106575 5.062395 4.664344 3.027524 12 H 2.215257 5.613563 4.341381 4.852748 4.688200 13 H 1.079939 5.792756 2.599169 4.316332 5.140401 14 H 3.920716 5.186949 5.700170 5.589647 4.107895 15 S 3.022403 3.983006 3.475081 2.490566 3.639640 16 O 2.402099 4.795529 3.876391 3.672824 4.094726 17 O 3.485113 5.039229 3.457524 2.990761 4.871880 18 H 4.837119 1.800422 5.233940 3.752131 1.080762 19 H 4.455762 3.861433 5.684612 4.992039 2.827706 11 12 13 14 15 11 C 0.000000 12 H 2.705015 0.000000 13 H 4.227333 2.500503 0.000000 14 H 1.081474 2.514513 4.372290 0.000000 15 S 4.266356 3.580980 3.974222 4.902740 0.000000 16 O 3.400206 2.014566 3.180477 3.715087 1.698221 17 O 5.582358 4.407904 4.214385 6.146417 1.455944 18 H 2.820582 5.014026 5.771183 3.858082 4.487770 19 H 1.081641 3.786352 5.158215 1.803730 4.922936 16 17 18 19 16 O 0.000000 17 O 2.613944 0.000000 18 H 4.693841 5.810321 0.000000 19 H 4.304981 6.300603 2.251470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6509015 0.9813740 0.8670294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1249714750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340382261375E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010553 0.000092695 -0.000080747 2 6 -0.000016066 0.000087183 -0.000111129 3 6 -0.000086142 0.000065237 -0.000051638 4 6 -0.000104664 -0.000025496 -0.000020529 5 6 0.000024615 0.000066968 -0.000081331 6 6 0.000074660 0.000089349 -0.000084472 7 1 -0.000015153 -0.000006103 0.000000522 8 1 0.000000000 0.000009828 -0.000008057 9 1 -0.000006009 0.000005945 -0.000014140 10 6 -0.000110548 -0.000081438 0.000036102 11 6 -0.000006289 -0.000086813 0.000203283 12 1 0.000007382 0.000006855 -0.000005997 13 1 0.000010888 0.000009613 -0.000008688 14 1 0.000002223 -0.000004077 0.000024406 15 16 0.000443126 -0.000050925 0.000076582 16 8 -0.000057567 0.000193087 -0.000157977 17 8 -0.000186333 -0.000333756 0.000240905 18 1 0.000008148 -0.000016002 0.000017700 19 1 0.000007177 -0.000022151 0.000025203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443126 RMS 0.000106073 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056547493 at pt 145 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 = 0.30255 NET REACTION COORDINATE UP TO THIS POINT = 6.35024 # 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 0.479035 -0.339540 1.714961 2 6 0 0.304155 0.861472 0.844250 3 6 0 -1.102215 0.942923 0.309703 4 6 0 -1.589731 -0.357797 -0.216282 5 6 0 -0.497889 -1.429650 -0.196508 6 6 0 0.072460 -1.510110 1.196812 7 1 0 -1.433849 3.012933 0.704118 8 1 0 0.946110 -0.213598 2.684820 9 1 0 0.654344 1.797872 1.314236 10 6 0 -1.805761 2.078534 0.310907 11 6 0 -2.822378 -0.602578 -0.660898 12 1 0 -0.801613 -2.401573 -0.633494 13 1 0 0.149818 -2.473824 1.678030 14 1 0 -3.138362 -1.564506 -1.040915 15 16 0 1.319901 0.481795 -0.692502 16 8 0 0.533491 -0.966544 -1.099099 17 8 0 2.684515 0.242634 -0.243586 18 1 0 -2.811898 2.156287 -0.075973 19 1 0 -3.609789 0.138729 -0.680244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493704 0.000000 3 C 2.473826 1.506735 0.000000 4 C 2.830164 2.489608 1.485330 0.000000 5 C 2.407578 2.641154 2.500113 1.530157 0.000000 6 C 1.343136 2.408814 2.860803 2.467294 1.507685 7 H 3.989988 2.769310 2.133187 3.497607 4.628574 8 H 1.083811 2.226113 3.342806 3.855862 3.444701 9 H 2.181707 1.104701 2.196707 3.467746 3.745248 10 C 3.610920 2.493479 1.335886 2.502061 3.778274 11 C 4.075932 3.766181 2.507908 1.333049 2.510569 12 H 3.377466 3.748855 3.487928 2.229847 1.108079 13 H 2.159842 3.441397 3.887681 3.330468 2.241365 14 H 4.709666 4.614124 3.501038 2.129419 2.775484 15 S 2.679090 1.880825 2.661522 3.065560 2.684025 16 O 2.883579 2.677842 2.882068 2.378657 1.446679 17 O 3.006489 2.689324 3.890483 4.316300 3.595336 18 H 4.501870 3.497590 2.131669 2.798927 4.269439 19 H 4.762797 4.262088 2.813299 2.131299 3.518201 6 7 8 9 10 6 C 0.000000 7 H 4.792664 0.000000 8 H 2.158326 4.471900 0.000000 9 H 3.360821 2.491820 2.451457 0.000000 10 C 4.146192 1.079831 4.296758 2.671620 0.000000 11 C 3.557357 4.106482 5.054368 4.663786 3.027586 12 H 2.215566 5.613003 4.342001 4.852711 4.687384 13 H 1.079954 5.793187 2.599294 4.316745 5.139774 14 H 3.914047 5.186854 5.691130 5.589002 4.107918 15 S 3.015510 3.992537 3.468370 2.490386 3.650503 16 O 2.404001 4.791477 3.880106 3.671619 4.090564 17 O 3.459723 5.053081 3.435951 2.994524 4.882681 18 H 4.835490 1.800390 5.230770 3.751796 1.080756 19 H 4.449828 3.861634 5.674857 4.991346 2.828381 11 12 13 14 15 11 C 0.000000 12 H 2.705666 0.000000 13 H 4.219727 2.500717 0.000000 14 H 1.081464 2.515367 4.362528 0.000000 15 S 4.281978 3.580239 3.965375 4.917810 0.000000 16 O 3.403872 2.014596 3.183009 3.720679 1.697482 17 O 5.586985 4.392829 4.182875 6.148771 1.456329 18 H 2.820209 5.012600 5.769421 3.857718 4.500644 19 H 1.081631 3.786975 5.149907 1.803700 4.941628 16 17 18 19 16 O 0.000000 17 O 2.611689 0.000000 18 H 4.689401 5.822432 0.000000 19 H 4.308577 6.310288 2.252179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6587034 0.9800092 0.8654039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1740523743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340758527483E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 -0.000004362 0.000003923 -0.000028359 2 6 0.000000275 0.000017690 -0.000030094 3 6 -0.000028059 0.000005703 -0.000028653 4 6 -0.000120524 -0.000035351 -0.000029809 5 6 0.000001176 0.000035288 -0.000050443 6 6 0.000026603 0.000023587 -0.000040467 7 1 -0.000003513 -0.000001615 -0.000006477 8 1 -0.000000583 0.000000572 -0.000002553 9 1 -0.000002527 -0.000000263 -0.000003623 10 6 -0.000015571 -0.000009432 -0.000040546 11 6 0.000066076 -0.000020035 0.000143581 12 1 0.000003310 0.000006088 -0.000004486 13 1 0.000003997 0.000005018 -0.000006432 14 1 0.000007434 0.000004507 0.000017328 15 16 0.000237341 -0.000029197 0.000089109 16 8 -0.000015656 0.000099197 -0.000046815 17 8 -0.000183774 -0.000084273 0.000051068 18 1 0.000006652 -0.000003274 0.000000002 19 1 0.000021703 -0.000018132 0.000017668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237341 RMS 0.000055737 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 = 0.000000045 at pt 41 Maximum DWI gradient std dev = 0.125008356 at pt 295 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 = 0.29878 NET REACTION COORDINATE UP TO THIS POINT = 6.64902 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000711 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 0.519780 -0.368249 1.748255 2 6 0 0.142572 0.825374 1.166087 3 6 0 -1.104587 0.915487 0.378278 4 6 0 -1.612862 -0.375384 -0.159847 5 6 0 -0.750269 -1.560470 0.090432 6 6 0 0.065920 -1.598660 1.202174 7 1 0 -1.367841 3.023633 0.594208 8 1 0 1.263467 -0.387335 2.547805 9 1 0 0.564636 1.767769 1.520679 10 6 0 -1.728093 2.088789 0.192659 11 6 0 -2.782849 -0.510471 -0.799622 12 1 0 -0.951369 -2.455829 -0.499867 13 1 0 0.476008 -2.534283 1.570699 14 1 0 -3.141436 -1.451853 -1.191286 15 16 0 1.350948 0.372572 -0.776450 16 8 0 0.614457 -0.826797 -1.164686 17 8 0 2.708752 0.490465 -0.349865 18 1 0 -2.647266 2.196453 -0.362973 19 1 0 -3.466066 0.308506 -0.975489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380558 0.000000 3 C 2.482617 1.477894 0.000000 4 C 2.861655 2.506287 1.488043 0.000000 5 C 2.404744 2.765222 2.517689 1.486988 0.000000 6 C 1.420601 2.425515 2.893066 2.483911 1.379708 7 H 4.049667 2.727771 2.135464 3.490266 4.652868 8 H 1.092114 2.153187 3.465815 3.950290 3.386747 9 H 2.148575 1.091779 2.194942 3.486944 3.853798 10 C 3.675574 2.458285 1.341585 2.491924 3.779375 11 C 4.173639 3.769162 2.497472 1.340309 2.454806 12 H 3.402400 3.839063 3.487175 2.209398 1.091129 13 H 2.173741 3.400322 3.977570 3.466845 2.154822 14 H 4.818672 4.639793 3.495223 2.135226 2.715194 15 S 2.759310 2.332092 2.767274 3.118302 2.983831 16 O 2.950332 2.895660 2.893338 2.484839 1.994009 17 O 3.151364 2.999260 3.905431 4.411593 4.045370 18 H 4.589680 3.464257 2.137799 2.779496 4.233042 19 H 4.874808 4.227975 2.788852 2.137134 3.464796 6 7 8 9 10 6 C 0.000000 7 H 4.877591 0.000000 8 H 2.170749 4.730225 0.000000 9 H 3.418042 2.483951 2.487534 0.000000 10 C 4.223137 1.079332 4.541732 2.668951 0.000000 11 C 3.647852 4.053998 5.252913 4.666887 2.975446 12 H 2.160222 5.603120 4.297961 4.921348 4.662236 13 H 1.085989 5.936645 2.486808 4.303256 5.303758 14 H 4.004664 5.134550 5.875131 5.608538 4.055735 15 S 3.074411 4.037158 3.411126 2.800298 3.655826 16 O 2.549253 4.674294 3.794329 3.734360 3.978764 17 O 3.709155 4.891506 3.354978 3.118923 4.747059 18 H 4.920767 1.799264 5.517465 3.748097 1.079443 19 H 4.566665 3.773382 5.938541 4.960531 2.748550 11 12 13 14 15 11 C 0.000000 12 H 2.688603 0.000000 13 H 4.509366 2.516109 0.000000 14 H 1.080826 2.506476 4.678260 0.000000 15 S 4.227124 3.657460 3.837243 4.866429 0.000000 16 O 3.431475 2.355322 3.227539 3.807642 1.460011 17 O 5.600164 4.701025 4.221707 6.221358 1.428113 18 H 2.745266 4.953639 5.989474 3.773652 4.413980 19 H 1.080943 3.767156 5.486754 1.803002 4.821550 16 17 18 19 16 O 0.000000 17 O 2.604839 0.000000 18 H 4.519028 5.621165 0.000000 19 H 4.239737 6.209098 2.147081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5528471 0.9379193 0.8569098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4222224243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= 0.008331 0.000048 -0.007837 Rot= 0.999999 -0.000733 0.000756 0.000744 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612856951676E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-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=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.51D-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 0.000102395 0.000042610 0.000298804 2 6 -0.001662999 0.000470296 0.002330223 3 6 -0.000163123 -0.000158803 0.000240990 4 6 -0.000282824 -0.000332187 0.000454253 5 6 -0.002919199 -0.001177151 0.002458773 6 6 -0.000163761 -0.000284995 0.000257427 7 1 -0.000008167 -0.000007994 0.000008283 8 1 0.000066007 -0.000026888 -0.000134860 9 1 -0.000126958 0.000030406 0.000156245 10 6 0.000118239 -0.000099682 -0.000177146 11 6 0.000076534 0.000221606 -0.000199516 12 1 -0.000291046 -0.000115634 0.000238887 13 1 0.000112363 0.000076657 -0.000097130 14 1 -0.000030264 0.000016420 0.000031211 15 16 0.002363327 -0.000207552 -0.002322265 16 8 0.002417377 0.001017346 -0.003236896 17 8 0.000273538 0.000503513 -0.000116338 18 1 0.000044378 0.000000219 -0.000073359 19 1 0.000074180 0.000031813 -0.000117583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236896 RMS 0.000976024 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 = 0.000005728 at pt 18 Maximum DWI gradient std dev = 0.047651667 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 0.30306 # 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 0.520069 -0.364967 1.749558 2 6 0 0.131817 0.826160 1.182858 3 6 0 -1.105837 0.914235 0.380151 4 6 0 -1.614587 -0.377108 -0.156683 5 6 0 -0.768614 -1.568764 0.109276 6 6 0 0.063123 -1.601189 1.201452 7 1 0 -1.368315 3.023010 0.594175 8 1 0 1.272207 -0.389735 2.540910 9 1 0 0.555984 1.769847 1.531420 10 6 0 -1.727416 2.088245 0.191268 11 6 0 -2.782722 -0.508924 -0.801240 12 1 0 -0.970550 -2.462396 -0.482839 13 1 0 0.487095 -2.532836 1.565297 14 1 0 -3.143898 -1.450604 -1.189793 15 16 0 1.356295 0.371150 -0.782758 16 8 0 0.627641 -0.819971 -1.180371 17 8 0 2.710377 0.493101 -0.350344 18 1 0 -2.643831 2.196471 -0.369034 19 1 0 -3.461019 0.312165 -0.984865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375017 0.000000 3 C 2.480968 1.477797 0.000000 4 C 2.861932 2.508416 1.488148 0.000000 5 C 2.408393 2.774710 2.520392 1.485412 0.000000 6 C 1.427397 2.428392 2.892812 2.481455 1.373204 7 H 4.047134 2.724535 2.135798 3.490736 4.656088 8 H 1.092046 2.150162 3.467609 3.951044 3.386430 9 H 2.146230 1.091768 2.195255 3.488622 3.863079 10 C 3.673922 2.456187 1.341766 2.492342 3.781500 11 C 4.175610 3.770097 2.496600 1.340660 2.451311 12 H 3.406575 3.847644 3.487792 2.206715 1.090852 13 H 2.175936 3.399315 3.977978 3.468349 2.150870 14 H 4.821105 4.641492 3.494408 2.135066 2.709892 15 S 2.766544 2.360090 2.776580 3.126979 3.012346 16 O 2.966999 2.922403 2.906483 2.504326 2.042892 17 O 3.153303 3.018379 3.908257 4.415889 4.070125 18 H 4.589081 3.462708 2.137951 2.779882 4.233464 19 H 4.876949 4.227492 2.787945 2.137825 3.461803 6 7 8 9 10 6 C 0.000000 7 H 4.878629 0.000000 8 H 2.173396 4.733811 0.000000 9 H 3.422817 2.480277 2.489144 0.000000 10 C 4.223556 1.079385 4.545211 2.666702 0.000000 11 C 3.647280 4.052442 5.256103 4.667018 2.973892 12 H 2.155690 5.604271 4.297551 4.929445 4.662146 13 H 1.086325 5.937428 2.482157 4.303368 5.305319 14 H 4.003214 5.133075 5.877549 5.609406 4.054283 15 S 3.082127 4.043737 3.410687 2.819977 3.661477 16 O 2.569448 4.679888 3.801118 3.750480 3.985650 17 O 3.715115 4.891655 3.347698 3.132495 4.746771 18 H 4.921001 1.799411 5.521920 3.746006 1.079569 19 H 4.567328 3.771134 5.943667 4.959117 2.746476 11 12 13 14 15 11 C 0.000000 12 H 2.683542 0.000000 13 H 4.515354 2.514867 0.000000 14 H 1.080825 2.499390 4.684641 0.000000 15 S 4.231587 3.678742 3.834320 4.871982 0.000000 16 O 3.445441 2.395481 3.239191 3.823911 1.451826 17 O 5.601919 4.722473 4.215325 6.225368 1.426672 18 H 2.743220 4.951552 5.992553 3.771587 4.416330 19 H 1.080737 3.762001 5.494084 1.802752 4.821912 16 17 18 19 16 O 0.000000 17 O 2.598247 0.000000 18 H 4.523242 5.618662 0.000000 19 H 4.247010 6.206568 2.144214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5456158 0.9331792 0.8546252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0282246186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000025 -0.000017 0.000012 Rot= 1.000000 0.000030 -0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534883536994E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087719 0.000312491 0.000363356 2 6 -0.002614704 0.000396005 0.003766740 3 6 -0.000331007 -0.000294862 0.000545182 4 6 -0.000553296 -0.000470892 0.000815732 5 6 -0.004338622 -0.001797026 0.004087956 6 6 -0.000381748 -0.000434967 0.000222568 7 1 -0.000011121 -0.000014886 0.000000935 8 1 0.000130550 -0.000039642 -0.000163101 9 1 -0.000202494 0.000041274 0.000249102 10 6 0.000173880 -0.000153645 -0.000348492 11 6 0.000065261 0.000393728 -0.000385988 12 1 -0.000452715 -0.000182579 0.000384563 13 1 0.000176287 0.000073853 -0.000119004 14 1 -0.000052488 0.000031498 0.000034695 15 16 0.003675904 -0.000588574 -0.003867973 16 8 0.003886551 0.001788464 -0.005106024 17 8 0.000538632 0.000878055 -0.000157637 18 1 0.000081217 0.000000227 -0.000126963 19 1 0.000122193 0.000061478 -0.000195649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106024 RMS 0.001554234 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 = 0.000004733 at pt 14 Maximum DWI gradient std dev = 0.026122328 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30305 NET REACTION COORDINATE UP TO THIS POINT = 0.60611 # 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 0.520397 -0.362358 1.751014 2 6 0 0.120859 0.826841 1.199376 3 6 0 -1.107560 0.912815 0.382718 4 6 0 -1.616951 -0.378937 -0.152887 5 6 0 -0.786512 -1.576465 0.127622 6 6 0 0.060719 -1.603424 1.201366 7 1 0 -1.368755 3.022335 0.593819 8 1 0 1.280271 -0.391822 2.534690 9 1 0 0.545782 1.771643 1.543922 10 6 0 -1.726712 2.087632 0.189628 11 6 0 -2.782675 -0.507186 -0.803124 12 1 0 -0.992035 -2.469872 -0.463336 13 1 0 0.496841 -2.531586 1.560644 14 1 0 -3.146668 -1.449039 -1.188615 15 16 0 1.362068 0.369938 -0.789214 16 8 0 0.640281 -0.813846 -1.196661 17 8 0 2.712380 0.496070 -0.350751 18 1 0 -2.639875 2.196527 -0.376026 19 1 0 -3.455417 0.316292 -0.995244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370449 0.000000 3 C 2.479626 1.477611 0.000000 4 C 2.862406 2.510478 1.488280 0.000000 5 C 2.411942 2.783497 2.522828 1.484044 0.000000 6 C 1.433060 2.431010 2.892494 2.479505 1.368011 7 H 4.045262 2.721368 2.136085 3.491106 4.658895 8 H 1.091982 2.147659 3.469120 3.951851 3.386583 9 H 2.144177 1.091752 2.195340 3.490211 3.871788 10 C 3.672857 2.454119 1.341949 2.492655 3.783309 11 C 4.177903 3.770960 2.495724 1.340958 2.448328 12 H 3.410631 3.856353 3.488800 2.204293 1.090709 13 H 2.177692 3.398663 3.978129 3.469611 2.147743 14 H 4.823863 4.643152 3.493624 2.134920 2.705375 15 S 2.774423 2.388274 2.786970 3.136922 3.040636 16 O 2.984460 2.950025 2.920744 2.524620 2.090706 17 O 3.155805 3.037809 3.911981 4.421300 4.094690 18 H 4.589064 3.461153 2.138130 2.780140 4.233684 19 H 4.879508 4.226910 2.786944 2.138426 3.459250 6 7 8 9 10 6 C 0.000000 7 H 4.879565 0.000000 8 H 2.175555 4.737171 0.000000 9 H 3.426910 2.476365 2.490316 0.000000 10 C 4.224029 1.079431 4.548511 2.664243 0.000000 11 C 3.647548 4.050695 5.259452 4.666938 2.972153 12 H 2.151803 5.605696 4.297653 4.938058 4.662290 13 H 1.086631 5.938117 2.478128 4.303540 5.306698 14 H 4.002896 5.131396 5.880348 5.610146 4.052638 15 S 3.090320 4.050356 3.411057 2.841588 3.667310 16 O 2.590340 4.685971 3.809288 3.768883 3.992872 17 O 3.721324 4.891819 3.341416 3.148177 4.746642 18 H 4.921484 1.799529 5.526243 3.743680 1.079671 19 H 4.568766 3.768547 5.948832 4.957319 2.744083 11 12 13 14 15 11 C 0.000000 12 H 2.678429 0.000000 13 H 4.521151 2.513375 0.000000 14 H 1.080824 2.492102 4.691000 0.000000 15 S 4.236559 3.703042 3.832661 4.878207 0.000000 16 O 3.459124 2.438164 3.251759 3.839859 1.445107 17 O 5.604176 4.746807 4.210552 6.230081 1.425307 18 H 2.740961 4.949573 5.995392 3.769256 4.418450 19 H 1.080559 3.756845 5.501210 1.802529 4.822187 16 17 18 19 16 O 0.000000 17 O 2.593268 0.000000 18 H 4.527164 5.615944 0.000000 19 H 4.253531 6.203984 2.140986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5381005 0.9281442 0.8521788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6123322977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430576265842E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102311 0.000307579 0.000460971 2 6 -0.003120909 0.000329847 0.004450177 3 6 -0.000549459 -0.000404081 0.000860403 4 6 -0.000835426 -0.000563914 0.001173866 5 6 -0.004966168 -0.001982289 0.004834954 6 6 -0.000432299 -0.000466189 0.000315613 7 1 -0.000011158 -0.000018556 -0.000011420 8 1 0.000151568 -0.000041702 -0.000161766 9 1 -0.000275076 0.000041918 0.000335580 10 6 0.000209055 -0.000199231 -0.000502689 11 6 0.000040983 0.000530104 -0.000553476 12 1 -0.000567253 -0.000213711 0.000506050 13 1 0.000187071 0.000064496 -0.000117481 14 1 -0.000069187 0.000045721 0.000027929 15 16 0.004604418 -0.000630460 -0.004816503 16 8 0.004469483 0.001934391 -0.006247966 17 8 0.000793472 0.001179542 -0.000124855 18 1 0.000110524 0.000000635 -0.000173477 19 1 0.000158050 0.000085898 -0.000255911 ------------------------------------------------------------------- Cartesian Forces: Max 0.006247966 RMS 0.001862004 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 = 0.000003324 at pt 67 Maximum DWI gradient std dev = 0.014753199 at pt 24 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 = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 0.90919 # 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 0.520768 -0.360433 1.752670 2 6 0 0.109803 0.827309 1.215576 3 6 0 -1.109841 0.911216 0.386091 4 6 0 -1.620032 -0.380849 -0.148332 5 6 0 -0.803811 -1.583460 0.145461 6 6 0 0.058677 -1.605383 1.201881 7 1 0 -1.369083 3.021648 0.592915 8 1 0 1.287605 -0.393648 2.529288 9 1 0 0.533975 1.773087 1.558272 10 6 0 -1.725971 2.086945 0.187676 11 6 0 -2.782692 -0.505228 -0.805327 12 1 0 -1.015421 -2.477929 -0.441621 13 1 0 0.505213 -2.530609 1.556725 14 1 0 -3.149657 -1.447079 -1.187987 15 16 0 1.368247 0.368919 -0.795915 16 8 0 0.652348 -0.808454 -1.213462 17 8 0 2.714733 0.499411 -0.350997 18 1 0 -2.635369 2.196585 -0.384024 19 1 0 -3.449227 0.320916 -1.006644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366782 0.000000 3 C 2.478612 1.477369 0.000000 4 C 2.863084 2.512413 1.488400 0.000000 5 C 2.415249 2.791352 2.524870 1.482837 0.000000 6 C 1.437637 2.433268 2.892097 2.478028 1.363961 7 H 4.044136 2.718443 2.136330 3.491333 4.661198 8 H 1.091915 2.145645 3.470405 3.952742 3.387079 9 H 2.142399 1.091723 2.195214 3.491660 3.879706 10 C 3.672423 2.452208 1.342133 2.492816 3.784710 11 C 4.180570 3.771768 2.494839 1.341227 2.445926 12 H 3.414466 3.864846 3.490033 2.202117 1.090651 13 H 2.179060 3.398286 3.978058 3.470642 2.145298 14 H 4.827036 4.644786 3.492868 2.134826 2.701791 15 S 2.783066 2.416588 2.798598 3.148226 3.068519 16 O 3.002662 2.978305 2.936179 2.545793 2.137219 17 O 3.158833 3.057340 3.916663 4.427880 4.118856 18 H 4.589662 3.459712 2.138337 2.780220 4.233638 19 H 4.882510 4.226273 2.785837 2.138954 3.457198 6 7 8 9 10 6 C 0.000000 7 H 4.880446 0.000000 8 H 2.177287 4.740440 0.000000 9 H 3.430304 2.472337 2.491098 0.000000 10 C 4.224555 1.079471 4.551716 2.661653 0.000000 11 C 3.648644 4.048731 5.263024 4.666648 2.970198 12 H 2.148516 5.607200 4.298192 4.946852 4.662507 13 H 1.086900 5.938811 2.474797 4.303793 5.307945 14 H 4.003740 5.129481 5.883633 5.610754 4.050760 15 S 3.099037 4.056945 3.412475 2.865292 3.673316 16 O 2.611786 4.692426 3.818874 3.789575 4.000365 17 O 3.727764 4.891850 3.336209 3.165954 4.746607 18 H 4.922188 1.799617 5.530499 3.741205 1.079754 19 H 4.570951 3.765573 5.954073 4.955148 2.741326 11 12 13 14 15 11 C 0.000000 12 H 2.673403 0.000000 13 H 4.526785 2.511670 0.000000 14 H 1.080822 2.484890 4.697398 0.000000 15 S 4.241995 3.729872 3.832363 4.884980 0.000000 16 O 3.472466 2.482809 3.265181 3.855351 1.439814 17 O 5.606906 4.773554 4.207423 6.235418 1.424079 18 H 2.738428 4.947588 5.998010 3.766581 4.420290 19 H 1.080421 3.751826 5.508144 1.802341 4.822320 16 17 18 19 16 O 0.000000 17 O 2.589940 0.000000 18 H 4.530707 5.612938 0.000000 19 H 4.259245 6.201300 2.137323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5303336 0.9228309 0.8495917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1766548213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 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) = 0.313825154325E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108165 0.000232881 0.000525088 2 6 -0.003308426 0.000211179 0.004653278 3 6 -0.000759109 -0.000478458 0.001147684 4 6 -0.001089773 -0.000605508 0.001461276 5 6 -0.005051419 -0.001920988 0.005061699 6 6 -0.000427218 -0.000444315 0.000413505 7 1 -0.000007819 -0.000019419 -0.000028445 8 1 0.000150397 -0.000038392 -0.000144694 9 1 -0.000325425 0.000034347 0.000394416 10 6 0.000231436 -0.000233255 -0.000626472 11 6 0.000020608 0.000626129 -0.000683479 12 1 -0.000628587 -0.000219626 0.000587927 13 1 0.000170119 0.000051322 -0.000102369 14 1 -0.000076988 0.000058589 0.000011798 15 16 0.005135627 -0.000613650 -0.005325630 16 8 0.004572055 0.001864668 -0.006776352 17 8 0.000971741 0.001395016 -0.000071648 18 1 0.000131768 -0.000000709 -0.000205937 19 1 0.000182848 0.000100189 -0.000291646 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776352 RMS 0.001987602 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 = 0.000002195 at pt 45 Maximum DWI gradient std dev = 0.010084420 at pt 47 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 1.21229 # 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 0.521153 -0.359081 1.754489 2 6 0 0.098740 0.827487 1.231401 3 6 0 -1.112695 0.909454 0.390262 4 6 0 -1.623805 -0.382812 -0.143051 5 6 0 -0.820444 -1.589757 0.162839 6 6 0 0.056896 -1.607114 1.202898 7 1 0 -1.369213 3.020990 0.591332 8 1 0 1.294256 -0.395250 2.524641 9 1 0 0.520868 1.774137 1.574105 10 6 0 -1.725182 2.086189 0.185427 11 6 0 -2.782750 -0.503079 -0.807837 12 1 0 -1.040120 -2.486257 -0.418148 13 1 0 0.512273 -2.529912 1.553524 14 1 0 -3.152708 -1.444721 -1.188100 15 16 0 1.374771 0.368007 -0.802848 16 8 0 0.663912 -0.803611 -1.230608 17 8 0 2.717360 0.503109 -0.351103 18 1 0 -2.630382 2.196593 -0.392880 19 1 0 -3.442536 0.325931 -1.018810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363817 0.000000 3 C 2.477853 1.477094 0.000000 4 C 2.863926 2.514180 1.488493 0.000000 5 C 2.418222 2.798176 2.526497 1.481780 0.000000 6 C 1.441310 2.435127 2.891615 2.476944 1.360791 7 H 4.043674 2.715885 2.136543 3.491419 4.663019 8 H 1.091847 2.144018 3.471490 3.953709 3.387759 9 H 2.140831 1.091689 2.194923 3.492947 3.886718 10 C 3.672510 2.450528 1.342313 2.492819 3.785715 11 C 4.183542 3.772516 2.493948 1.341476 2.444120 12 H 3.418012 3.872842 3.491368 2.200192 1.090649 13 H 2.180132 3.398073 3.977806 3.471489 2.143370 14 H 4.830601 4.646377 3.492137 2.134788 2.699171 15 S 2.792363 2.444902 2.811434 3.160779 3.095862 16 O 3.021390 3.006891 2.952651 2.567781 2.182437 17 O 3.162311 3.076802 3.922251 4.435522 4.142497 18 H 4.590734 3.458446 2.138554 2.780098 4.233337 19 H 4.885823 4.225594 2.784627 2.139405 3.455650 6 7 8 9 10 6 C 0.000000 7 H 4.881306 0.000000 8 H 2.178687 4.743675 0.000000 9 H 3.433064 2.468378 2.491564 0.000000 10 C 4.225109 1.079503 4.554830 2.659050 0.000000 11 C 3.650416 4.046582 5.266784 4.666182 2.968052 12 H 2.145722 5.608665 4.299026 4.955473 4.662711 13 H 1.087135 5.939555 2.472114 4.304107 5.309076 14 H 4.005596 5.127359 5.887387 5.611237 4.048670 15 S 3.108201 4.063436 3.414854 2.890719 3.679477 16 O 2.633636 4.699004 3.829620 3.812042 4.007976 17 O 3.734438 4.891625 3.331993 3.185360 4.746598 18 H 4.923023 1.799681 5.534651 3.738700 1.079821 19 H 4.573694 3.762257 5.959308 4.952685 2.738248 11 12 13 14 15 11 C 0.000000 12 H 2.668635 0.000000 13 H 4.532246 2.509844 0.000000 14 H 1.080814 2.478034 4.703852 0.000000 15 S 4.247799 3.758525 3.833318 4.892082 0.000000 16 O 3.485475 2.528856 3.279406 3.870325 1.435615 17 O 5.610011 4.802026 4.205856 6.241178 1.422979 18 H 2.735623 4.945569 6.000385 3.763557 4.421884 19 H 1.080317 3.747105 5.514822 1.802184 4.822329 16 17 18 19 16 O 0.000000 17 O 2.587991 0.000000 18 H 4.533805 5.609633 0.000000 19 H 4.264228 6.198512 2.133251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5224279 0.9173002 0.8468998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7279213539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 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) = 0.193487467720E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102873 0.000139557 0.000559557 2 6 -0.003293508 0.000080788 0.004569286 3 6 -0.000936063 -0.000519719 0.001377519 4 6 -0.001290073 -0.000610958 0.001665765 5 6 -0.004846450 -0.001745255 0.004989208 6 6 -0.000407110 -0.000402924 0.000496259 7 1 -0.000001609 -0.000018304 -0.000047260 8 1 0.000138949 -0.000033460 -0.000123377 9 1 -0.000352931 0.000022247 0.000424714 10 6 0.000246919 -0.000255908 -0.000713155 11 6 0.000011771 0.000680355 -0.000771636 12 1 -0.000645321 -0.000206975 0.000631112 13 1 0.000142611 0.000038028 -0.000082816 14 1 -0.000076434 0.000068360 -0.000009524 15 16 0.005371025 -0.000592720 -0.005527594 16 8 0.004424156 0.001721793 -0.006887835 17 8 0.001069696 0.001532625 -0.000020578 18 1 0.000144833 -0.000003464 -0.000223808 19 1 0.000196666 0.000105933 -0.000305837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887835 RMS 0.002001349 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= -0.0004007789 Current lowest Hessian eigenvalue = 0.0000627120 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001366 at pt 45 Maximum DWI gradient std dev = 0.007778335 at pt 47 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 1.51541 # 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 0.521521 -0.358201 1.756440 2 6 0 0.087738 0.827347 1.246823 3 6 0 -1.116100 0.907557 0.395183 4 6 0 -1.628217 -0.384802 -0.137104 5 6 0 -0.836427 -1.595409 0.179814 6 6 0 0.055271 -1.608669 1.204341 7 1 0 -1.369060 3.020393 0.588990 8 1 0 1.300310 -0.396675 2.520632 9 1 0 0.506807 1.774776 1.591013 10 6 0 -1.724336 2.085376 0.182914 11 6 0 -2.782816 -0.500786 -0.810620 12 1 0 -1.065572 -2.494580 -0.393398 13 1 0 0.518149 -2.529481 1.550978 14 1 0 -3.155654 -1.442003 -1.189080 15 16 0 1.381586 0.367141 -0.809992 16 8 0 0.675060 -0.799161 -1.247976 17 8 0 2.720187 0.507132 -0.351092 18 1 0 -2.625004 2.196511 -0.402391 19 1 0 -3.435454 0.331205 -1.031472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361397 0.000000 3 C 2.477290 1.476804 0.000000 4 C 2.864889 2.515763 1.488551 0.000000 5 C 2.420838 2.803985 2.527733 1.480857 0.000000 6 C 1.444255 2.436603 2.891062 2.476178 1.358291 7 H 4.043777 2.713753 2.136733 3.491379 4.664413 8 H 1.091779 2.142697 3.472404 3.954740 3.388515 9 H 2.139433 1.091654 2.194517 3.494065 3.892802 10 C 3.672999 2.449112 1.342485 2.492675 3.786366 11 C 4.186738 3.773207 2.493057 1.341706 2.442865 12 H 3.421225 3.880161 3.492699 2.198504 1.090682 13 H 2.180982 3.397949 3.977419 3.472197 2.141835 14 H 4.834494 4.647921 3.491433 2.134805 2.697447 15 S 2.802214 2.473119 2.825408 3.174446 3.122643 16 O 3.040483 3.035539 2.970035 2.590523 2.226474 17 O 3.166169 3.096072 3.928660 4.444092 4.165578 18 H 4.592137 3.457382 2.138766 2.779773 4.232804 19 H 4.889313 4.224886 2.783330 2.139781 3.454561 6 7 8 9 10 6 C 0.000000 7 H 4.882171 0.000000 8 H 2.179833 4.746907 0.000000 9 H 3.435273 2.464647 2.491794 0.000000 10 C 4.225669 1.079526 4.557848 2.656541 0.000000 11 C 3.652699 4.044295 5.270673 4.665581 2.965759 12 H 2.143338 5.610001 4.300020 4.963634 4.662842 13 H 1.087340 5.940377 2.469993 4.304458 5.310107 14 H 4.008276 5.125079 5.891544 5.611614 4.046411 15 S 3.117767 4.069760 3.418051 2.917447 3.685776 16 O 2.655805 4.705514 3.841268 3.835795 4.015607 17 O 3.741359 4.891030 3.328621 3.205893 4.746557 18 H 4.923907 1.799726 5.538661 3.736276 1.079878 19 H 4.576803 3.758672 5.964454 4.950025 2.734918 11 12 13 14 15 11 C 0.000000 12 H 2.664248 0.000000 13 H 4.537524 2.507985 0.000000 14 H 1.080800 2.471734 4.710346 0.000000 15 S 4.253886 3.788348 3.835378 4.899313 0.000000 16 O 3.498173 2.575761 3.294355 3.884725 1.432226 17 O 5.613387 4.831566 4.205694 6.247149 1.421984 18 H 2.732576 4.943505 6.002505 3.760220 4.423290 19 H 1.080241 3.742798 5.521190 1.802053 4.822263 16 17 18 19 16 O 0.000000 17 O 2.587151 0.000000 18 H 4.536462 5.606042 0.000000 19 H 4.268597 6.195626 2.128835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5144641 0.9116077 0.8441297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2714383450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 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) = 0.748531351746E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085126 0.000055092 0.000570192 2 6 -0.003158268 -0.000037940 0.004328955 3 6 -0.001068569 -0.000532153 0.001537555 4 6 -0.001428786 -0.000592489 0.001789649 5 6 -0.004510049 -0.001534475 0.004760785 6 6 -0.000394566 -0.000360031 0.000556888 7 1 0.000006441 -0.000016195 -0.000064905 8 1 0.000123893 -0.000028628 -0.000103504 9 1 -0.000360656 0.000008992 0.000431058 10 6 0.000258553 -0.000268320 -0.000760648 11 6 0.000015324 0.000695697 -0.000818325 12 1 -0.000629953 -0.000183615 0.000642069 13 1 0.000113586 0.000026516 -0.000063797 14 1 -0.000069454 0.000074140 -0.000031562 15 16 0.005398548 -0.000578066 -0.005522228 16 8 0.004165886 0.001569598 -0.006739151 17 8 0.001101045 0.001603990 0.000019198 18 1 0.000150645 -0.000006923 -0.000228769 19 1 0.000201254 0.000104811 -0.000303461 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739151 RMS 0.001949781 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006319172 at pt 47 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.81855 # 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 0.521829 -0.357702 1.758496 2 6 0 0.076851 0.826900 1.261829 3 6 0 -1.120015 0.905556 0.400775 4 6 0 -1.633198 -0.386796 -0.130570 5 6 0 -0.851825 -1.600494 0.196447 6 6 0 0.053694 -1.610096 1.206150 7 1 0 -1.368552 3.019873 0.585882 8 1 0 1.305851 -0.397966 2.517127 9 1 0 0.492126 1.775013 1.608611 10 6 0 -1.723421 2.084516 0.180193 11 6 0 -2.782862 -0.498409 -0.813627 12 1 0 -1.091319 -2.502693 -0.367810 13 1 0 0.522976 -2.529288 1.549012 14 1 0 -3.158351 -1.439003 -1.190959 15 16 0 1.388646 0.366288 -0.817321 16 8 0 0.685890 -0.794980 -1.265486 17 8 0 2.723150 0.511444 -0.350991 18 1 0 -2.619330 2.196318 -0.412336 19 1 0 -3.428087 0.336600 -1.044385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359399 0.000000 3 C 2.476869 1.476513 0.000000 4 C 2.865931 2.517162 1.488576 0.000000 5 C 2.423108 2.808865 2.528629 1.480050 0.000000 6 C 1.446625 2.437741 2.890455 2.475659 1.356303 7 H 4.044326 2.712052 2.136906 3.491237 4.665454 8 H 1.091711 2.141614 3.473175 3.955810 3.389277 9 H 2.138183 1.091618 2.194043 3.495021 3.898008 10 C 3.673775 2.447962 1.342647 2.492408 3.786719 11 C 4.190059 3.773847 2.492178 1.341920 2.442077 12 H 3.424092 3.886712 3.493953 2.197028 1.090736 13 H 2.181666 3.397867 3.976937 3.472802 2.140600 14 H 4.838618 4.649411 3.490758 2.134867 2.696486 15 S 2.812537 2.501167 2.840414 3.189092 3.148916 16 O 3.059836 3.064106 2.988234 2.613966 2.269508 17 O 3.170358 3.115061 3.935784 4.453448 4.188129 18 H 4.593736 3.456520 2.138962 2.779268 4.232077 19 H 4.892856 4.224170 2.781977 2.140090 3.453856 6 7 8 9 10 6 C 0.000000 7 H 4.883044 0.000000 8 H 2.180784 4.750133 0.000000 9 H 3.437028 2.461254 2.491865 0.000000 10 C 4.226213 1.079541 4.560753 2.654208 0.000000 11 C 3.655324 4.041931 5.274617 4.664894 2.963375 12 H 2.141293 5.611160 4.301065 4.971147 4.662868 13 H 1.087518 5.941269 2.468334 4.304824 5.311041 14 H 4.011563 5.122707 5.895996 5.611905 4.044041 15 S 3.127719 4.075860 3.421912 2.945063 3.692195 16 O 2.678259 4.711835 3.853587 3.860420 4.023215 17 O 3.748549 4.889987 3.325939 3.227091 4.746442 18 H 4.924768 1.799758 5.542483 3.734017 1.079927 19 H 4.580102 3.754919 5.969433 4.947271 2.731426 11 12 13 14 15 11 C 0.000000 12 H 2.660304 0.000000 13 H 4.542587 2.506165 0.000000 14 H 1.080781 2.466097 4.716814 0.000000 15 S 4.260187 3.818814 3.838395 4.906513 0.000000 16 O 3.510608 2.623085 3.309950 3.898527 1.429427 17 O 5.616939 4.861634 4.206760 6.253147 1.421068 18 H 2.729347 4.941407 6.004359 3.756642 4.424579 19 H 1.080188 3.738960 5.527199 1.801945 4.822174 16 17 18 19 16 O 0.000000 17 O 2.587175 0.000000 18 H 4.538745 5.602201 0.000000 19 H 4.272489 6.192664 2.124177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064958 0.9058000 0.8412984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8110090532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 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) = -0.390701565493E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055452 -0.000011757 0.000563543 2 6 -0.002957496 -0.000133267 0.004012140 3 6 -0.001154142 -0.000521701 0.001628282 4 6 -0.001509165 -0.000559528 0.001843576 5 6 -0.004132016 -0.001328586 0.004459432 6 6 -0.000397586 -0.000322179 0.000597777 7 1 0.000015113 -0.000013967 -0.000079066 8 1 0.000108226 -0.000024541 -0.000087023 9 1 -0.000353408 -0.000003253 0.000419942 10 6 0.000267193 -0.000272141 -0.000770850 11 6 0.000027972 0.000677874 -0.000827358 12 1 -0.000594770 -0.000156212 0.000629405 13 1 0.000086718 0.000017355 -0.000047117 14 1 -0.000058537 0.000075799 -0.000050685 15 16 0.005287631 -0.000562208 -0.005381226 16 8 0.003874008 0.001428142 -0.006443612 17 8 0.001085329 0.001621784 0.000046253 18 1 0.000150643 -0.000010298 -0.000223516 19 1 0.000198835 0.000098685 -0.000289897 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443612 RMS 0.001861885 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005504794 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 2.12170 # 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 0.522029 -0.357511 1.760636 2 6 0 0.066117 0.826176 1.276416 3 6 0 -1.124380 0.903488 0.406938 4 6 0 -1.638674 -0.388779 -0.123532 5 6 0 -0.866729 -1.605100 0.212792 6 6 0 0.052058 -1.611433 1.208290 7 1 0 -1.367643 3.019429 0.582072 8 1 0 1.310943 -0.399164 2.514007 9 1 0 0.477118 1.774872 1.626570 10 6 0 -1.722433 2.083621 0.177332 11 6 0 -2.782863 -0.496014 -0.816793 12 1 0 -1.117033 -2.510468 -0.341735 13 1 0 0.526863 -2.529303 1.547567 14 1 0 -3.160694 -1.435822 -1.193681 15 16 0 1.395915 0.365435 -0.824811 16 8 0 0.696506 -0.790980 -1.283101 17 8 0 2.726201 0.516003 -0.350821 18 1 0 -2.613451 2.196013 -0.422495 19 1 0 -3.420536 0.341983 -1.057351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357733 0.000000 3 C 2.476546 1.476230 0.000000 4 C 2.867003 2.518390 1.488574 0.000000 5 C 2.425067 2.812935 2.529248 1.479342 0.000000 6 C 1.448544 2.438602 2.889810 2.475320 1.354705 7 H 4.045194 2.710745 2.137067 3.491020 4.666214 8 H 1.091644 2.140720 3.473822 3.956888 3.390004 9 H 2.137065 1.091583 2.193538 3.495829 3.902423 10 C 3.674723 2.447052 1.342796 2.492047 3.786839 11 C 4.193404 3.774441 2.491323 1.342117 2.441657 12 H 3.426618 3.892487 3.495091 2.195743 1.090799 13 H 2.182224 3.397801 3.976392 3.473322 2.139596 14 H 4.842850 4.650842 3.490119 2.134962 2.696127 15 S 2.823271 2.528991 2.856325 3.204585 3.174774 16 O 3.079395 3.092525 3.007171 2.638074 2.311751 17 O 3.174847 3.133713 3.943516 4.463455 4.210213 18 H 4.595408 3.455841 2.139138 2.778618 4.231204 19 H 4.896341 4.223465 2.780604 2.140341 3.453451 6 7 8 9 10 6 C 0.000000 7 H 4.883911 0.000000 8 H 2.181578 4.753312 0.000000 9 H 3.438415 2.458260 2.491835 0.000000 10 C 4.226715 1.079550 4.563512 2.652101 0.000000 11 C 3.658128 4.039556 5.278528 4.664164 2.960965 12 H 2.139536 5.612129 4.302084 4.977920 4.662788 13 H 1.087673 5.942201 2.467038 4.305187 5.311868 14 H 4.015232 5.120312 5.900606 5.612134 4.041627 15 S 3.138066 4.081698 3.426300 2.973209 3.698722 16 O 2.701016 4.717923 3.866404 3.885604 4.030814 17 O 3.756042 4.888455 3.323812 3.248570 4.746232 18 H 4.925550 1.799779 5.546066 3.731976 1.079971 19 H 4.583434 3.751106 5.974176 4.944523 2.727874 11 12 13 14 15 11 C 0.000000 12 H 2.656821 0.000000 13 H 4.547389 2.504438 0.000000 14 H 1.080759 2.461144 4.723158 0.000000 15 S 4.266655 3.849557 3.842256 4.913581 0.000000 16 O 3.522848 2.670531 3.326143 3.911753 1.427059 17 O 5.620597 4.891836 4.208902 6.259040 1.420211 18 H 2.726020 4.939307 6.005940 3.752923 4.425821 19 H 1.080154 3.735599 5.532796 1.801858 4.822118 16 17 18 19 16 O 0.000000 17 O 2.587859 0.000000 18 H 4.540769 5.598165 0.000000 19 H 4.276050 6.189656 2.119400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4985544 0.8999128 0.8384141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3490314190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000204 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146681044015E-02 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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-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 0.000015680 -0.000060572 0.000545749 2 6 -0.002725599 -0.000202481 0.003664915 3 6 -0.001196203 -0.000494781 0.001657403 4 6 -0.001539559 -0.000518674 0.001840696 5 6 -0.003757475 -0.001144060 0.004130928 6 6 -0.000416654 -0.000290622 0.000624060 7 1 0.000023303 -0.000012200 -0.000088387 8 1 0.000092999 -0.000021251 -0.000073880 9 1 -0.000335944 -0.000013399 0.000397385 10 6 0.000272257 -0.000269163 -0.000748311 11 6 0.000044755 0.000634261 -0.000804418 12 1 -0.000549359 -0.000129012 0.000601244 13 1 0.000062889 0.000010379 -0.000032823 14 1 -0.000046067 0.000073802 -0.000064622 15 16 0.005088610 -0.000537263 -0.005155582 16 8 0.003588206 0.001300929 -0.006076221 17 8 0.001040311 0.001597893 0.000062498 18 1 0.000146308 -0.000012998 -0.000210927 19 1 0.000191543 0.000089212 -0.000269707 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076221 RMS 0.001755269 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156045 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.42486 # 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 0.522070 -0.357565 1.762847 2 6 0 0.055569 0.825216 1.290577 3 6 0 -1.129127 0.901385 0.413565 4 6 0 -1.644568 -0.390736 -0.116080 5 6 0 -0.881232 -1.609308 0.228896 6 6 0 0.050264 -1.612712 1.210742 7 1 0 -1.366316 3.019047 0.577684 8 1 0 1.315614 -0.400302 2.511181 9 1 0 0.462021 1.774387 1.644624 10 6 0 -1.721372 2.082703 0.174411 11 6 0 -2.782811 -0.493665 -0.820048 12 1 0 -1.142501 -2.517839 -0.315434 13 1 0 0.529873 -2.529497 1.546613 14 1 0 -3.162629 -1.432572 -1.197111 15 16 0 1.403363 0.364587 -0.832440 16 8 0 0.707017 -0.787102 -1.300817 17 8 0 2.729309 0.520765 -0.350601 18 1 0 -2.607448 2.195611 -0.432665 19 1 0 -3.412883 0.347234 -1.070221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356331 0.000000 3 C 2.476281 1.475960 0.000000 4 C 2.868064 2.519462 1.488549 0.000000 5 C 2.426751 2.816322 2.529651 1.478719 0.000000 6 C 1.450109 2.439241 2.889142 2.475104 1.353409 7 H 4.046248 2.709773 2.137215 3.490753 4.666759 8 H 1.091578 2.139973 3.474355 3.957938 3.390672 9 H 2.136072 1.091548 2.193033 3.496506 3.906150 10 C 3.675740 2.446348 1.342930 2.491623 3.786786 11 C 4.196678 3.774995 2.490509 1.342297 2.441505 12 H 3.428824 3.897521 3.496100 2.194626 1.090865 13 H 2.182683 3.397737 3.975806 3.473765 2.138771 14 H 4.847061 4.652204 3.489522 2.135078 2.696203 15 S 2.834378 2.556547 2.873010 3.220803 3.200324 16 O 3.099152 3.120782 3.026800 2.662830 2.353419 17 O 3.179627 3.151990 3.951752 4.473995 4.231906 18 H 4.597050 3.455316 2.139290 2.777869 4.230237 19 H 4.899681 4.222794 2.779252 2.140542 3.453262 6 7 8 9 10 6 C 0.000000 7 H 4.884738 0.000000 8 H 2.182245 4.756376 0.000000 9 H 3.439512 2.455679 2.491749 0.000000 10 C 4.227147 1.079553 4.566081 2.650243 0.000000 11 C 3.660968 4.037235 5.282319 4.663433 2.958594 12 H 2.138027 5.612920 4.303028 4.983927 4.662621 13 H 1.087809 5.943122 2.466019 4.305534 5.312573 14 H 4.019066 5.117964 5.905225 5.612320 4.039240 15 S 3.148838 4.087265 3.431117 3.001584 3.705353 16 O 2.724130 4.723796 3.879606 3.911122 4.038459 17 O 3.763880 4.886437 3.322152 3.270028 4.745929 18 H 4.926211 1.799795 5.549362 3.730175 1.080010 19 H 4.586673 3.747348 5.978624 4.941865 2.724366 11 12 13 14 15 11 C 0.000000 12 H 2.653777 0.000000 13 H 4.551876 2.502837 0.000000 14 H 1.080733 2.456843 4.729254 0.000000 15 S 4.273267 3.880349 3.846895 4.920473 0.000000 16 O 3.534989 2.717931 3.342930 3.924481 1.425013 17 O 5.624314 4.921917 4.212010 6.264746 1.419398 18 H 2.722688 4.937249 6.007244 3.749176 4.427085 19 H 1.080134 3.732691 5.537935 1.801787 4.822143 16 17 18 19 16 O 0.000000 17 O 2.589033 0.000000 18 H 4.542681 5.593999 0.000000 19 H 4.279423 6.186637 2.114640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4906568 0.8939713 0.8354777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8867902817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 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) = -0.247229338851E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031523 -0.000094246 0.000522248 2 6 -0.002483421 -0.000247772 0.003312709 3 6 -0.001201188 -0.000457407 0.001635829 4 6 -0.001529769 -0.000474340 0.001793932 5 6 -0.003406088 -0.000984950 0.003799496 6 6 -0.000448806 -0.000264691 0.000641106 7 1 0.000030184 -0.000011147 -0.000092485 8 1 0.000078463 -0.000018697 -0.000063262 9 1 -0.000312160 -0.000021112 0.000368026 10 6 0.000272473 -0.000261097 -0.000699120 11 6 0.000060705 0.000572733 -0.000756009 12 1 -0.000500203 -0.000104212 0.000564063 13 1 0.000041898 0.000005144 -0.000020312 14 1 -0.000033934 0.000068936 -0.000072520 15 16 0.004836929 -0.000499599 -0.004881259 16 8 0.003327118 0.001186645 -0.005683414 17 8 0.000979312 0.001542774 0.000070714 18 1 0.000138898 -0.000014723 -0.000193530 19 1 0.000181112 0.000077761 -0.000246209 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683414 RMS 0.001640600 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106752 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.72802 # 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 0.521899 -0.357819 1.765126 2 6 0 0.045232 0.824060 1.304303 3 6 0 -1.134186 0.899274 0.420545 4 6 0 -1.650808 -0.392657 -0.108300 5 6 0 -0.895416 -1.613189 0.244794 6 6 0 0.048217 -1.613958 1.213506 7 1 0 -1.364582 3.018703 0.572878 8 1 0 1.319866 -0.401405 2.508599 9 1 0 0.447034 1.773595 1.662551 10 6 0 -1.720248 2.081771 0.171515 11 6 0 -2.782707 -0.491424 -0.823315 12 1 0 -1.167598 -2.524783 -0.289095 13 1 0 0.532028 -2.529848 1.546162 14 1 0 -3.164150 -1.429367 -1.201063 15 16 0 1.410969 0.363760 -0.840193 16 8 0 0.717532 -0.783308 -1.318656 17 8 0 2.732452 0.525683 -0.350343 18 1 0 -2.601401 2.195140 -0.442662 19 1 0 -3.405202 0.352252 -1.082887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355141 0.000000 3 C 2.476045 1.475708 0.000000 4 C 2.869075 2.520396 1.488510 0.000000 5 C 2.428198 2.819141 2.529895 1.478171 0.000000 6 C 1.451394 2.439710 2.888460 2.474961 1.352349 7 H 4.047365 2.709062 2.137350 3.490459 4.667138 8 H 1.091514 2.139342 3.474782 3.958932 3.391269 9 H 2.135193 1.091514 2.192549 3.497070 3.909285 10 C 3.676740 2.445805 1.343050 2.491167 3.786613 11 C 4.199798 3.775513 2.489749 1.342460 2.441532 12 H 3.430738 3.901874 3.496981 2.193659 1.090929 13 H 2.183062 3.397670 3.975193 3.474133 2.138088 14 H 4.851129 4.653485 3.488973 2.135206 2.696562 15 S 2.845841 2.583792 2.890338 3.237640 3.225668 16 O 3.119139 3.148894 3.047090 2.688234 2.394719 17 O 3.184703 3.169864 3.960396 4.484964 4.253280 18 H 4.598579 3.454912 2.139419 2.777070 4.229225 19 H 4.902806 4.222177 2.777959 2.140703 3.453219 6 7 8 9 10 6 C 0.000000 7 H 4.885483 0.000000 8 H 2.182806 4.759245 0.000000 9 H 3.440379 2.453494 2.491638 0.000000 10 C 4.227484 1.079552 4.568415 2.648635 0.000000 11 C 3.663721 4.035025 5.285912 4.662732 2.956322 12 H 2.136731 5.613558 4.303871 4.989189 4.662395 13 H 1.087928 5.943974 2.465206 4.305855 5.313137 14 H 4.022875 5.115724 5.909713 5.612477 4.036944 15 S 3.160085 4.092576 3.436304 3.029939 3.712093 16 O 2.747691 4.729522 3.893140 3.936815 4.046239 17 O 3.772109 4.883971 3.320910 3.291225 4.745554 18 H 4.926723 1.799806 5.552326 3.728616 1.080046 19 H 4.589718 3.743748 5.982729 4.939369 2.720999 11 12 13 14 15 11 C 0.000000 12 H 2.651135 0.000000 13 H 4.555992 2.501384 0.000000 14 H 1.080707 2.453130 4.734980 0.000000 15 S 4.280017 3.911061 3.852297 4.927194 0.000000 16 O 3.547144 2.765221 3.360356 3.936836 1.423216 17 O 5.628072 4.951716 4.216025 6.270237 1.418623 18 H 2.719448 4.935286 6.008270 3.745518 4.428442 19 H 1.080124 3.730189 5.542579 1.801732 4.822296 16 17 18 19 16 O 0.000000 17 O 2.590558 0.000000 18 H 4.544649 5.589777 0.000000 19 H 4.282758 6.183648 2.110028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4828113 0.8879906 0.8324848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4247641088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340478287211E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.77D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083184 -0.000116441 0.000497506 2 6 -0.002243102 -0.000273392 0.002969106 3 6 -0.001176538 -0.000414642 0.001575165 4 6 -0.001489292 -0.000429411 0.001714889 5 6 -0.003084343 -0.000849757 0.003477384 6 6 -0.000489851 -0.000243407 0.000653393 7 1 0.000035255 -0.000010795 -0.000091736 8 1 0.000064633 -0.000016750 -0.000054253 9 1 -0.000284909 -0.000026456 0.000335109 10 6 0.000266495 -0.000249471 -0.000629969 11 6 0.000071893 0.000500785 -0.000688701 12 1 -0.000451195 -0.000082614 0.000522446 13 1 0.000023289 0.000001171 -0.000008918 14 1 -0.000023416 0.000062103 -0.000074633 15 16 0.004557258 -0.000449554 -0.004583302 16 8 0.003097521 0.001083289 -0.005292153 17 8 0.000911346 0.001465357 0.000073562 18 1 0.000129349 -0.000015444 -0.000173342 19 1 0.000168788 0.000065429 -0.000221555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292153 RMS 0.001524387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005224802 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.03119 # 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 0.521463 -0.358237 1.767483 2 6 0 0.035132 0.822745 1.317575 3 6 0 -1.139489 0.897179 0.427771 4 6 0 -1.657325 -0.394535 -0.100277 5 6 0 -0.909352 -1.616798 0.260509 6 6 0 0.045829 -1.615189 1.216600 7 1 0 -1.362481 3.018366 0.567839 8 1 0 1.323672 -0.402496 2.506244 9 1 0 0.432321 1.772534 1.680159 10 6 0 -1.719082 2.080831 0.168729 11 6 0 -2.782569 -0.489343 -0.826517 12 1 0 -1.192252 -2.531300 -0.262852 13 1 0 0.533311 -2.530342 1.546254 14 1 0 -3.165297 -1.426305 -1.205324 15 16 0 1.418715 0.362973 -0.848059 16 8 0 0.728159 -0.779572 -1.336651 17 8 0 2.735622 0.530716 -0.350056 18 1 0 -2.595389 2.194628 -0.452321 19 1 0 -3.397563 0.356955 -1.095262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354124 0.000000 3 C 2.475814 1.475475 0.000000 4 C 2.870011 2.521207 1.488460 0.000000 5 C 2.429440 2.821490 2.530024 1.477687 0.000000 6 C 1.452456 2.440047 2.887771 2.474852 1.351474 7 H 4.048436 2.708538 2.137470 3.490158 4.667389 8 H 1.091452 2.138804 3.475107 3.959843 3.391792 9 H 2.134421 1.091479 2.192101 3.497536 3.911913 10 C 3.677650 2.445382 1.343154 2.490706 3.786363 11 C 4.202695 3.775995 2.489054 1.342604 2.441664 12 H 3.432387 3.905616 3.497744 2.192826 1.090987 13 H 2.183375 3.397598 3.974565 3.474424 2.137517 14 H 4.854951 4.654674 3.488478 2.135336 2.697080 15 S 2.857668 2.610682 2.908182 3.254999 3.250894 16 O 3.139410 3.176888 3.068026 2.714297 2.435839 17 O 3.190095 3.187306 3.969357 4.496272 4.274394 18 H 4.599936 3.454597 2.139528 2.776268 4.228217 19 H 4.905668 4.221628 2.776756 2.140832 3.453261 6 7 8 9 10 6 C 0.000000 7 H 4.886109 0.000000 8 H 2.183275 4.761841 0.000000 9 H 3.441065 2.451666 2.491522 0.000000 10 C 4.227707 1.079548 4.570475 2.647263 0.000000 11 C 3.666291 4.032976 5.289239 4.662083 2.954203 12 H 2.135622 5.614073 4.304599 4.993747 4.662141 13 H 1.088033 5.944703 2.464545 4.306144 5.313546 14 H 4.026502 5.113644 5.913947 5.612614 4.034794 15 S 3.171869 4.097673 3.441849 3.058058 3.718959 16 O 2.771808 4.735207 3.907002 3.962563 4.054264 17 O 3.780781 4.881125 3.320081 3.311960 4.745143 18 H 4.927072 1.799814 5.554926 3.727286 1.080077 19 H 4.592495 3.740397 5.986458 4.937088 2.717853 11 12 13 14 15 11 C 0.000000 12 H 2.648851 0.000000 13 H 4.559691 2.500087 0.000000 14 H 1.080682 2.449933 4.740230 0.000000 15 S 4.286921 3.941628 3.858491 4.933793 0.000000 16 O 3.559449 2.812396 3.378506 3.948988 1.421619 17 O 5.631870 4.981138 4.220929 6.275528 1.417882 18 H 2.716387 4.933466 6.009028 3.742054 4.429966 19 H 1.080122 3.728045 5.546699 1.801687 4.822622 16 17 18 19 16 O 0.000000 17 O 2.592322 0.000000 18 H 4.546853 5.585583 0.000000 19 H 4.286204 6.180735 2.105683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4750212 0.8819782 0.8294271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9628898334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426501200548E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136426 -0.000130611 0.000474818 2 6 -0.002011434 -0.000283868 0.002641157 3 6 -0.001129531 -0.000370408 0.001486419 4 6 -0.001426499 -0.000385720 0.001613589 5 6 -0.002792460 -0.000735016 0.003170325 6 6 -0.000535526 -0.000225933 0.000664155 7 1 0.000038297 -0.000010974 -0.000086991 8 1 0.000051529 -0.000015299 -0.000046120 9 1 -0.000256144 -0.000029678 0.000300780 10 6 0.000253314 -0.000235568 -0.000547498 11 6 0.000075811 0.000424935 -0.000608686 12 1 -0.000404429 -0.000064299 0.000479341 13 1 0.000006686 -0.000001943 0.000001834 14 1 -0.000015201 0.000054156 -0.000071897 15 16 0.004266668 -0.000389931 -0.004278838 16 8 0.002899568 0.000989257 -0.004916748 17 8 0.000842046 0.001373134 0.000073222 18 1 0.000118318 -0.000015307 -0.000151873 19 1 0.000155412 0.000053073 -0.000196990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916748 RMS 0.001410629 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.33436 # 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 0.520713 -0.358793 1.769937 2 6 0 0.025298 0.821302 1.330365 3 6 0 -1.144970 0.895117 0.435142 4 6 0 -1.664058 -0.396362 -0.092092 5 6 0 -0.923090 -1.620180 0.276052 6 6 0 0.043021 -1.616423 1.220053 7 1 0 -1.360077 3.018008 0.562750 8 1 0 1.326992 -0.403592 2.504132 9 1 0 0.418027 1.771244 1.697275 10 6 0 -1.717906 2.079889 0.166135 11 6 0 -2.782425 -0.487461 -0.829576 12 1 0 -1.216420 -2.537398 -0.236813 13 1 0 0.533681 -2.530973 1.546961 14 1 0 -3.166140 -1.423468 -1.209678 15 16 0 1.426590 0.362250 -0.856031 16 8 0 0.739001 -0.775878 -1.354844 17 8 0 2.738812 0.535822 -0.349746 18 1 0 -2.589494 2.194106 -0.461492 19 1 0 -3.390034 0.361282 -1.107269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353250 0.000000 3 C 2.475574 1.475262 0.000000 4 C 2.870850 2.521906 1.488405 0.000000 5 C 2.430504 2.823447 2.530072 1.477259 0.000000 6 C 1.453339 2.440284 2.887082 2.474750 1.350748 7 H 4.049377 2.708138 2.137573 3.489864 4.667542 8 H 1.091391 2.138341 3.475335 3.960657 3.392240 9 H 2.133748 1.091443 2.191697 3.497917 3.914106 10 C 3.678419 2.445043 1.343244 2.490261 3.786070 11 C 4.205323 3.776442 2.488433 1.342732 2.441842 12 H 3.433802 3.908808 3.498399 2.192113 1.091038 13 H 2.183633 3.397517 3.973928 3.474638 2.137038 14 H 4.858448 4.655758 3.488037 2.135461 2.697659 15 S 2.869882 2.637171 2.926430 3.272797 3.276071 16 O 3.160042 3.204794 3.089599 2.741034 2.476937 17 O 3.195834 3.204283 3.978556 4.507839 4.295287 18 H 4.601082 3.454342 2.139620 2.775503 4.227251 19 H 4.908234 4.221157 2.775666 2.140935 3.453344 6 7 8 9 10 6 C 0.000000 7 H 4.886582 0.000000 8 H 2.183666 4.764100 0.000000 9 H 3.441607 2.450147 2.491414 0.000000 10 C 4.227804 1.079543 4.572233 2.646103 0.000000 11 C 3.668607 4.031124 5.292254 4.661504 2.952275 12 H 2.134677 5.614489 4.305212 4.997651 4.661888 13 H 1.088126 5.945266 2.463995 4.306396 5.313791 14 H 4.029830 5.111759 5.917834 5.612736 4.032834 15 S 3.184264 4.102621 3.447771 3.085747 3.725985 16 O 2.796605 4.740978 3.921227 3.988269 4.062656 17 O 3.789950 4.877991 3.319691 3.332058 4.744746 18 H 4.927256 1.799821 5.557141 3.726160 1.080105 19 H 4.594954 3.737363 5.989789 4.935056 2.714991 11 12 13 14 15 11 C 0.000000 12 H 2.646882 0.000000 13 H 4.562940 2.498948 0.000000 14 H 1.080659 2.447185 4.744923 0.000000 15 S 4.294010 3.972014 3.865540 4.940346 0.000000 16 O 3.572049 2.859479 3.397497 3.961133 1.420186 17 O 5.635726 5.010119 4.226740 6.280665 1.417173 18 H 2.713579 4.931830 6.009532 3.738869 4.431736 19 H 1.080124 3.726210 5.550280 1.801653 4.823172 16 17 18 19 16 O 0.000000 17 O 2.594229 0.000000 18 H 4.549479 5.581509 0.000000 19 H 4.289914 6.177949 2.101697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672887 0.8759357 0.8262934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5007844030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505558459344E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188706 -0.000139588 0.000456239 2 6 -0.001792056 -0.000283184 0.002332467 3 6 -0.001066696 -0.000327498 0.001379323 4 6 -0.001348396 -0.000344384 0.001498449 5 6 -0.002528077 -0.000637055 0.002880557 6 6 -0.000581994 -0.000211616 0.000675280 7 1 0.000039321 -0.000011451 -0.000079311 8 1 0.000039215 -0.000014262 -0.000038386 9 1 -0.000227149 -0.000031074 0.000266430 10 6 0.000232530 -0.000220410 -0.000457775 11 6 0.000071413 0.000350357 -0.000521430 12 1 -0.000360879 -0.000049037 0.000436495 13 1 -0.000008140 -0.000004491 0.000012190 14 1 -0.000009509 0.000045840 -0.000065557 15 16 0.003976794 -0.000324684 -0.003979303 16 8 0.002729887 0.000903461 -0.004563532 17 8 0.000774677 0.001272280 0.000071323 18 1 0.000106253 -0.000014550 -0.000130232 19 1 0.000141513 0.000041346 -0.000173227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563532 RMS 0.001301749 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005629984 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.63752 # 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 0.519602 -0.359473 1.772516 2 6 0 0.015761 0.819761 1.342636 3 6 0 -1.150566 0.893103 0.442563 4 6 0 -1.670949 -0.398135 -0.083821 5 6 0 -0.936662 -1.623366 0.291420 6 6 0 0.039720 -1.617675 1.223906 7 1 0 -1.357453 3.017604 0.557786 8 1 0 1.329772 -0.404710 2.502301 9 1 0 0.404287 1.769762 1.713734 10 6 0 -1.716765 2.078946 0.163809 11 6 0 -2.782317 -0.485808 -0.832420 12 1 0 -1.240065 -2.543093 -0.211077 13 1 0 0.533080 -2.531741 1.548369 14 1 0 -3.166775 -1.420916 -1.213919 15 16 0 1.434587 0.361612 -0.864107 16 8 0 0.750155 -0.772217 -1.373274 17 8 0 2.742023 0.540962 -0.349413 18 1 0 -2.583811 2.193592 -0.470039 19 1 0 -3.382684 0.365195 -1.118831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352496 0.000000 3 C 2.475315 1.475070 0.000000 4 C 2.871585 2.522508 1.488346 0.000000 5 C 2.431415 2.825073 2.530062 1.476880 0.000000 6 C 1.454074 2.440443 2.886396 2.474635 1.350142 7 H 4.050130 2.707808 2.137659 3.489587 4.667614 8 H 1.091333 2.137938 3.475474 3.961364 3.392616 9 H 2.133165 1.091406 2.191341 3.498226 3.915921 10 C 3.679017 2.444755 1.343320 2.489849 3.785758 11 C 4.207651 3.776853 2.487888 1.342842 2.442027 12 H 3.435007 3.911510 3.498956 2.191506 1.091079 13 H 2.183844 3.397427 3.973289 3.474776 2.136635 14 H 4.861567 4.656731 3.487652 2.135579 2.698228 15 S 2.882524 2.663209 2.944976 3.290960 3.301243 16 O 3.181118 3.232630 3.111800 2.768460 2.518138 17 O 3.201956 3.220755 3.987917 4.519598 4.315983 18 H 4.601996 3.454125 2.139697 2.774803 4.226357 19 H 4.910486 4.220768 2.774705 2.141018 3.453435 6 7 8 9 10 6 C 0.000000 7 H 4.886882 0.000000 8 H 2.183990 4.765979 0.000000 9 H 3.442030 2.448888 2.491324 0.000000 10 C 4.227771 1.079538 4.573673 2.645132 0.000000 11 C 3.670625 4.029492 5.294924 4.661002 2.950565 12 H 2.133876 5.614827 4.305713 5.000951 4.661655 13 H 1.088209 5.945638 2.463527 4.306607 5.313873 14 H 4.032780 5.110093 5.921309 5.612848 4.031092 15 S 3.197347 4.107501 3.454119 3.112823 3.733211 16 O 2.822209 4.746973 3.935874 4.013839 4.071541 17 O 3.799669 4.874677 3.319792 3.351348 4.744427 18 H 4.927283 1.799826 5.558967 3.725214 1.080128 19 H 4.597069 3.734686 5.992712 4.933293 2.712452 11 12 13 14 15 11 C 0.000000 12 H 2.645190 0.000000 13 H 4.565726 2.497964 0.000000 14 H 1.080638 2.444827 4.749010 0.000000 15 S 4.301326 4.002190 3.873532 4.946949 0.000000 16 O 3.585096 2.906490 3.417462 3.973481 1.418896 17 O 5.639671 5.038607 4.233498 6.285717 1.416498 18 H 2.711072 4.930405 6.009805 3.736024 4.433843 19 H 1.080129 3.724644 5.553324 1.801625 4.824003 16 17 18 19 16 O 0.000000 17 O 2.596203 0.000000 18 H 4.552712 5.577656 0.000000 19 H 4.294044 6.175350 2.098134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4596165 0.8698610 0.8230708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0379297763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578021398650E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-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 -0.000237938 -0.000145474 0.000442669 2 6 -0.001586820 -0.000274563 0.002044922 3 6 -0.000993609 -0.000287699 0.001262039 4 6 -0.001260595 -0.000306041 0.001376336 5 6 -0.002288133 -0.000552684 0.002608537 6 6 -0.000625980 -0.000199914 0.000687423 7 1 0.000038493 -0.000012010 -0.000069780 8 1 0.000027799 -0.000013576 -0.000030800 9 1 -0.000198775 -0.000030947 0.000232983 10 6 0.000204437 -0.000204748 -0.000366009 11 6 0.000058876 0.000280808 -0.000431601 12 1 -0.000320895 -0.000036506 0.000394877 13 1 -0.000021290 -0.000006654 0.000022192 14 1 -0.000006218 0.000037728 -0.000056876 15 16 0.003695382 -0.000257900 -0.003692060 16 8 0.002583417 0.000825121 -0.004233986 17 8 0.000710919 0.001167763 0.000068988 18 1 0.000093500 -0.000013420 -0.000109212 19 1 0.000127431 0.000030715 -0.000150641 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233986 RMS 0.001199149 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 3.94068 # 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 0.518092 -0.360264 1.775259 2 6 0 0.006557 0.818144 1.354349 3 6 0 -1.156222 0.891145 0.449951 4 6 0 -1.677947 -0.399849 -0.075537 5 6 0 -0.950083 -1.626379 0.306597 6 6 0 0.035867 -1.618958 1.228204 7 1 0 -1.354709 3.017135 0.553099 8 1 0 1.331960 -0.405868 2.500809 9 1 0 0.391228 1.768128 1.729374 10 6 0 -1.715710 2.078003 0.161818 11 6 0 -2.782292 -0.484397 -0.834979 12 1 0 -1.263151 -2.548395 -0.185744 13 1 0 0.531450 -2.532650 1.550576 14 1 0 -3.167313 -1.418686 -1.217865 15 16 0 1.442701 0.361077 -0.872289 16 8 0 0.761702 -0.768584 -1.391971 17 8 0 2.745255 0.546101 -0.349056 18 1 0 -2.578440 2.193099 -0.477840 19 1 0 -3.375591 0.368673 -1.129869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351843 0.000000 3 C 2.475034 1.474897 0.000000 4 C 2.872211 2.523020 1.488286 0.000000 5 C 2.432190 2.826417 2.530013 1.476546 0.000000 6 C 1.454689 2.440541 2.885718 2.474495 1.349634 7 H 4.050664 2.707509 2.137726 3.489333 4.667623 8 H 1.091276 2.137585 3.475530 3.961960 3.392924 9 H 2.132663 1.091368 2.191033 3.498472 3.917408 10 C 3.679430 2.444499 1.343383 2.489480 3.785444 11 C 4.209665 3.777227 2.487421 1.342937 2.442192 12 H 3.436026 3.913774 3.499425 2.190993 1.091112 13 H 2.184014 3.397328 3.972654 3.474840 2.136294 14 H 4.864283 4.657589 3.487321 2.135686 2.698745 15 S 2.895643 2.688743 2.963730 3.309421 3.326435 16 O 3.202720 3.260403 3.134615 2.796579 2.559523 17 O 3.208500 3.236675 3.997373 4.531484 4.336482 18 H 4.602677 3.453930 2.139763 2.774187 4.225553 19 H 4.912420 4.220460 2.773878 2.141083 3.453513 6 7 8 9 10 6 C 0.000000 7 H 4.887006 0.000000 8 H 2.184255 4.767464 0.000000 9 H 3.442354 2.447843 2.491253 0.000000 10 C 4.227614 1.079533 4.574798 2.644322 0.000000 11 C 3.672325 4.028087 5.297236 4.660579 2.949084 12 H 2.133201 5.615104 4.306111 5.003700 4.661455 13 H 1.088282 5.945811 2.463120 4.306775 5.313802 14 H 4.035309 5.108655 5.924339 5.612950 4.029579 15 S 3.211198 4.112406 3.460962 3.139115 3.740691 16 O 2.848735 4.753332 3.951012 4.039178 4.081040 17 O 3.809989 4.871304 3.320449 3.369669 4.744251 18 H 4.927167 1.799831 5.560415 3.724423 1.080146 19 H 4.598829 3.732385 5.995228 4.931801 2.710253 11 12 13 14 15 11 C 0.000000 12 H 2.643744 0.000000 13 H 4.568051 2.497128 0.000000 14 H 1.080619 2.442816 4.752476 0.000000 15 S 4.308919 4.032122 3.882565 4.953706 0.000000 16 O 3.598735 2.953429 3.438536 3.986239 1.417731 17 O 5.643742 5.066547 4.241255 6.290761 1.415858 18 H 2.708891 4.929206 6.009875 3.733550 4.436381 19 H 1.080135 3.723312 5.555846 1.801603 4.825178 16 17 18 19 16 O 0.000000 17 O 2.598183 0.000000 18 H 4.556726 5.574130 0.000000 19 H 4.298749 6.172998 2.095023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4520092 0.8637509 0.8197461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5738254625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644323177465E-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=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-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 -0.000282480 -0.000149626 0.000434031 2 6 -0.001396669 -0.000260519 0.001779597 3 6 -0.000914833 -0.000251975 0.001141123 4 6 -0.001167515 -0.000270956 0.001252611 5 6 -0.002069651 -0.000479401 0.002353952 6 6 -0.000664834 -0.000190332 0.000700210 7 1 0.000036089 -0.000012474 -0.000059342 8 1 0.000017387 -0.000013185 -0.000023292 9 1 -0.000171609 -0.000029600 0.000201091 10 6 0.000169997 -0.000189082 -0.000276401 11 6 0.000039293 0.000218683 -0.000343025 12 1 -0.000284509 -0.000026415 0.000354998 13 1 -0.000032792 -0.000008527 0.000031732 14 1 -0.000004995 0.000030235 -0.000046971 15 16 0.003427391 -0.000193197 -0.003421574 16 8 0.002454544 0.000753587 -0.003926787 17 8 0.000651409 0.001063438 0.000066886 18 1 0.000080369 -0.000012124 -0.000089381 19 1 0.000113408 0.000021470 -0.000129457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926787 RMS 0.001103528 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005942142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.24384 # 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 0.516147 -0.361163 1.778204 2 6 0 -0.002279 0.816472 1.365460 3 6 0 -1.161886 0.889249 0.457231 4 6 0 -1.685002 -0.401501 -0.067302 5 6 0 -0.963351 -1.629232 0.321552 6 6 0 0.031415 -1.620287 1.232990 7 1 0 -1.351953 3.016588 0.548817 8 1 0 1.333501 -0.407080 2.499722 9 1 0 0.378967 1.766379 1.744047 10 6 0 -1.714800 2.077057 0.160221 11 6 0 -2.782400 -0.483233 -0.837192 12 1 0 -1.285631 -2.553315 -0.160922 13 1 0 0.528734 -2.533706 1.553677 14 1 0 -3.167866 -1.416792 -1.221364 15 16 0 1.450931 0.360659 -0.880581 16 8 0 0.773706 -0.764977 -1.410950 17 8 0 2.748510 0.551210 -0.348671 18 1 0 -2.573490 2.192628 -0.484790 19 1 0 -3.368830 0.371712 -1.140297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351276 0.000000 3 C 2.474731 1.474742 0.000000 4 C 2.872730 2.523454 1.488227 0.000000 5 C 2.432848 2.827520 2.529935 1.476249 0.000000 6 C 1.455203 2.440589 2.885054 2.474325 1.349207 7 H 4.050974 2.707219 2.137775 3.489105 4.667580 8 H 1.091222 2.137274 3.475514 3.962449 3.393172 9 H 2.132233 1.091329 2.190772 3.498665 3.918607 10 C 3.679662 2.444259 1.343434 2.489157 3.785139 11 C 4.211367 3.777563 2.487027 1.343017 2.442322 12 H 3.436880 3.915648 3.499811 2.190563 1.091134 13 H 2.184150 3.397218 3.972029 3.474838 2.136006 14 H 4.866592 4.658333 3.487042 2.135782 2.699186 15 S 2.909293 2.713722 2.982610 3.328121 3.351649 16 O 3.224919 3.288097 3.158018 2.825376 2.601128 17 O 3.215503 3.251991 4.006862 4.543440 4.356769 18 H 4.603135 3.453745 2.139819 2.773665 4.224849 19 H 4.914042 4.220225 2.773183 2.141135 3.453565 6 7 8 9 10 6 C 0.000000 7 H 4.886963 0.000000 8 H 2.184470 4.768563 0.000000 9 H 3.442597 2.446974 2.491205 0.000000 10 C 4.227345 1.079530 4.575625 2.643650 0.000000 11 C 3.673704 4.026903 5.299192 4.660235 2.947828 12 H 2.132638 5.615331 4.306415 5.005951 4.661294 13 H 1.088348 5.945796 2.462761 4.306901 5.313595 14 H 4.037408 5.107440 5.926914 5.613044 4.028295 15 S 3.225889 4.117438 3.468380 3.164463 3.748485 16 O 2.876277 4.760183 3.966714 4.064184 4.091258 17 O 3.820949 4.867994 3.321733 3.386862 4.744292 18 H 4.926928 1.799835 5.561508 3.723763 1.080160 19 H 4.600242 3.730452 5.997348 4.930570 2.708388 11 12 13 14 15 11 C 0.000000 12 H 2.642517 0.000000 13 H 4.569934 2.496428 0.000000 14 H 1.080604 2.441113 4.755334 0.000000 15 S 4.316842 4.061764 3.892738 4.960721 0.000000 16 O 3.613096 3.000266 3.460842 3.999600 1.416680 17 O 5.647981 5.093881 4.250063 6.295882 1.415255 18 H 2.707040 4.928230 6.009774 3.731453 4.439452 19 H 1.080142 3.722188 5.557874 1.801584 4.826767 16 17 18 19 16 O 0.000000 17 O 2.600122 0.000000 18 H 4.561680 5.571038 0.000000 19 H 4.304175 6.170959 2.092365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444742 0.8576026 0.8163063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1081057981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000228 -0.000069 0.000182 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704925304183E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321153 -0.000152798 0.000429522 2 6 -0.001222108 -0.000243007 0.001537186 3 6 -0.000834028 -0.000220677 0.001021589 4 6 -0.001072548 -0.000239180 0.001131265 5 6 -0.001870104 -0.000415364 0.002116284 6 6 -0.000696495 -0.000182338 0.000712499 7 1 0.000032446 -0.000012731 -0.000048757 8 1 0.000008073 -0.000013030 -0.000015906 9 1 -0.000146092 -0.000027348 0.000171238 10 6 0.000130742 -0.000173702 -0.000192119 11 6 0.000014334 0.000165207 -0.000258730 12 1 -0.000251604 -0.000018441 0.000317150 13 1 -0.000042631 -0.000010127 0.000040604 14 1 -0.000005400 0.000023617 -0.000036741 15 16 0.003175740 -0.000133380 -0.003170262 16 8 0.002337836 0.000688195 -0.003639197 17 8 0.000596176 0.000962164 0.000065319 18 1 0.000067179 -0.000010809 -0.000071125 19 1 0.000099636 0.000013749 -0.000109819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639197 RMS 0.001015096 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.54699 # 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 0.513745 -0.362167 1.781392 2 6 0 -0.010712 0.814763 1.375930 3 6 0 -1.167511 0.887421 0.464342 4 6 0 -1.692069 -0.403089 -0.059175 5 6 0 -0.976452 -1.631937 0.336246 6 6 0 0.026332 -1.621670 1.238304 7 1 0 -1.349297 3.015957 0.545041 8 1 0 1.334352 -0.408362 2.499110 9 1 0 0.367609 1.764552 1.757621 10 6 0 -1.714097 2.076106 0.159062 11 6 0 -2.782692 -0.482309 -0.839008 12 1 0 -1.307454 -2.557863 -0.136727 13 1 0 0.524891 -2.534917 1.557754 14 1 0 -3.168547 -1.415232 -1.224296 15 16 0 1.459277 0.360368 -0.888989 16 8 0 0.786210 -0.761399 -1.430204 17 8 0 2.751786 0.556261 -0.348252 18 1 0 -2.569067 2.192175 -0.490799 19 1 0 -3.362483 0.374328 -1.150033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350784 0.000000 3 C 2.474411 1.474604 0.000000 4 C 2.873148 2.523817 1.488169 0.000000 5 C 2.433403 2.828416 2.529837 1.475985 0.000000 6 C 1.455632 2.440598 2.884410 2.474125 1.348848 7 H 4.051075 2.706925 2.137808 3.488903 4.667497 8 H 1.091168 2.136999 3.475436 3.962837 3.393366 9 H 2.131867 1.091290 2.190553 3.498813 3.919559 10 C 3.679729 2.444029 1.343475 2.488879 3.784851 11 C 4.212770 3.777860 2.486703 1.343084 2.442411 12 H 3.437590 3.917177 3.500121 2.190204 1.091148 13 H 2.184257 3.397099 3.971419 3.474776 2.135764 14 H 4.868509 4.658967 3.486811 2.135866 2.699543 15 S 2.923529 2.738101 3.001551 3.347005 3.376870 16 O 3.247764 3.315683 3.181970 2.854816 2.642945 17 O 3.222999 3.266652 4.016325 4.555411 4.376814 18 H 4.603395 3.453567 2.139868 2.773232 4.224246 19 H 4.915366 4.220053 2.772611 2.141174 3.453587 6 7 8 9 10 6 C 0.000000 7 H 4.886774 0.000000 8 H 2.184643 4.769310 0.000000 9 H 3.442770 2.446248 2.491176 0.000000 10 C 4.226985 1.079527 4.576182 2.643095 0.000000 11 C 3.674778 4.025926 5.300807 4.659964 2.946782 12 H 2.132171 5.615516 4.306638 5.007760 4.661171 13 H 1.088407 5.945618 2.462440 4.306985 5.313279 14 H 4.039092 5.106433 5.929050 5.613132 4.027225 15 S 3.241479 4.122703 3.476459 3.188732 3.756656 16 O 2.904896 4.767640 3.983039 4.088750 4.102284 17 O 3.832577 4.864869 3.323716 3.402788 4.744618 18 H 4.926592 1.799839 5.562286 3.723213 1.080169 19 H 4.601329 3.728860 5.999092 4.929580 2.706835 11 12 13 14 15 11 C 0.000000 12 H 2.641487 0.000000 13 H 4.571409 2.495853 0.000000 14 H 1.080591 2.439688 4.757624 0.000000 15 S 4.325148 4.091060 3.904139 4.968092 0.000000 16 O 3.628287 3.046932 3.484472 4.013726 1.415731 17 O 5.652426 5.120541 4.259965 6.301157 1.414690 18 H 2.705503 4.927463 6.009538 3.729716 4.443155 19 H 1.080148 3.721246 5.559451 1.801569 4.828841 16 17 18 19 16 O 0.000000 17 O 2.601987 0.000000 18 H 4.567708 5.568483 0.000000 19 H 4.310455 6.169297 2.090136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4370217 0.8514157 0.8127399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6406206945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760293674995E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.94D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.000353205 -0.000155222 0.000427893 2 6 -0.001063426 -0.000223580 0.001318164 3 6 -0.000754057 -0.000193707 0.000907082 4 6 -0.000978294 -0.000210607 0.001015131 5 6 -0.001687450 -0.000359207 0.001895097 6 6 -0.000719493 -0.000175378 0.000722701 7 1 0.000027926 -0.000012724 -0.000038577 8 1 -0.000000081 -0.000013042 -0.000008767 9 1 -0.000122574 -0.000024517 0.000143792 10 6 0.000088593 -0.000158760 -0.000115362 11 6 -0.000014041 0.000120683 -0.000181011 12 1 -0.000222002 -0.000012334 0.000281516 13 1 -0.000050789 -0.000011426 0.000048550 14 1 -0.000006955 0.000017989 -0.000026858 15 16 0.002941876 -0.000080314 -0.002939105 16 8 0.002228499 0.000628206 -0.003368023 17 8 0.000544913 0.000865929 0.000064311 18 1 0.000054274 -0.000009560 -0.000054689 19 1 0.000086285 0.000007572 -0.000091845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368023 RMS 0.000933718 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 = 0.000000067 at pt 69 Maximum DWI gradient std dev = 0.005964551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 4.85013 # 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 0.510869 -0.363274 1.784862 2 6 0 -0.018713 0.813033 1.385730 3 6 0 -1.173060 0.885663 0.471235 4 6 0 -1.699109 -0.404611 -0.051208 5 6 0 -0.989360 -1.634499 0.350630 6 6 0 0.020604 -1.623118 1.244172 7 1 0 -1.346851 3.015243 0.541846 8 1 0 1.334476 -0.409728 2.499038 9 1 0 0.357233 1.762685 1.769989 10 6 0 -1.713660 2.075149 0.158375 11 6 0 -2.783217 -0.481607 -0.840387 12 1 0 -1.328566 -2.562047 -0.113277 13 1 0 0.519904 -2.536285 1.562868 14 1 0 -3.169455 -1.413987 -1.226574 15 16 0 1.467740 0.360209 -0.897521 16 8 0 0.799234 -0.757854 -1.449704 17 8 0 2.755081 0.561233 -0.347793 18 1 0 -2.565268 2.191729 -0.495804 19 1 0 -3.356623 0.376543 -1.159000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350356 0.000000 3 C 2.474081 1.474481 0.000000 4 C 2.873475 2.524119 1.488113 0.000000 5 C 2.433869 2.829134 2.529724 1.475751 0.000000 6 C 1.455991 2.440577 2.883790 2.473899 1.348545 7 H 4.050999 2.706626 2.137826 3.488725 4.667383 8 H 1.091116 2.136754 3.475307 3.963132 3.393513 9 H 2.131555 1.091251 2.190372 3.498924 3.920300 10 C 3.679660 2.443805 1.343506 2.488643 3.784582 11 C 4.213898 3.778118 2.486440 1.343139 2.442459 12 H 3.438176 3.918406 3.500363 2.189905 1.091154 13 H 2.184340 3.396972 3.970833 3.474665 2.135560 14 H 4.870064 4.659499 3.486623 2.135941 2.699817 15 S 2.938403 2.761852 3.020500 3.366026 3.402071 16 O 3.271278 3.343114 3.206415 2.884837 2.684916 17 O 3.231009 3.280615 4.025711 4.567343 4.396575 18 H 4.603488 3.453393 2.139911 2.772883 4.223737 19 H 4.916416 4.219931 2.772150 2.141205 3.453579 6 7 8 9 10 6 C 0.000000 7 H 4.886470 0.000000 8 H 2.184780 4.769753 0.000000 9 H 3.442886 2.445637 2.491163 0.000000 10 C 4.226559 1.079526 4.576511 2.642638 0.000000 11 C 3.675574 4.025131 5.302106 4.659757 2.945926 12 H 2.131787 5.615664 4.306792 5.009183 4.661081 13 H 1.088459 5.945312 2.462151 4.307030 5.312884 14 H 4.040395 5.105612 5.930777 5.613214 4.026350 15 S 3.258012 4.128306 3.485280 3.211818 3.765268 16 O 2.934606 4.775795 4.000029 4.112773 4.114178 17 O 3.844880 4.862044 3.326459 3.417333 4.745292 18 H 4.926186 1.799843 5.562793 3.722756 1.080175 19 H 4.602123 3.727573 6.000490 4.928803 2.705562 11 12 13 14 15 11 C 0.000000 12 H 2.640630 0.000000 13 H 4.572520 2.495389 0.000000 14 H 1.080580 2.438513 4.759402 0.000000 15 S 4.333885 4.119946 3.916834 4.975905 0.000000 16 O 3.644384 3.093328 3.509477 4.028745 1.414875 17 O 5.657111 5.146460 4.270979 6.306653 1.414163 18 H 2.704250 4.926880 6.009204 3.728305 4.447584 19 H 1.080153 3.720465 5.560629 1.801554 4.831472 16 17 18 19 16 O 0.000000 17 O 2.603754 0.000000 18 H 4.574914 5.566556 0.000000 19 H 4.317698 6.168071 2.088294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296640 0.8451925 0.8090374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1714716723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810881061608E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 -0.000378255 -0.000156759 0.000427671 2 6 -0.000920772 -0.000203488 0.001122775 3 6 -0.000677111 -0.000170689 0.000800125 4 6 -0.000886781 -0.000185044 0.000906060 5 6 -0.001520078 -0.000309955 0.001690160 6 6 -0.000732951 -0.000168903 0.000729036 7 1 0.000022894 -0.000012444 -0.000029155 8 1 -0.000007055 -0.000013143 -0.000002027 9 1 -0.000101337 -0.000021434 0.000119023 10 6 0.000045657 -0.000144339 -0.000047499 11 6 -0.000043810 0.000084759 -0.000111472 12 1 -0.000195498 -0.000007828 0.000248252 13 1 -0.000057268 -0.000012372 0.000055315 14 1 -0.000009215 0.000013372 -0.000017765 15 16 0.002726231 -0.000034903 -0.002728069 16 8 0.002122629 0.000572785 -0.003110307 17 8 0.000497185 0.000775959 0.000063709 18 1 0.000041996 -0.000008418 -0.000040205 19 1 0.000073539 0.000002845 -0.000075629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110307 RMS 0.000859031 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005852267 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 5.15327 # 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 0.507515 -0.364485 1.788642 2 6 0 -0.026265 0.811295 1.394846 3 6 0 -1.178501 0.883976 0.477873 4 6 0 -1.706084 -0.406065 -0.043443 5 6 0 -1.002047 -1.636923 0.364657 6 6 0 0.014236 -1.624633 1.250602 7 1 0 -1.344714 3.014452 0.539283 8 1 0 1.333854 -0.411190 2.499562 9 1 0 0.347892 1.760806 1.781087 10 6 0 -1.713541 2.074185 0.158179 11 6 0 -2.784015 -0.481107 -0.841301 12 1 0 -1.348916 -2.565880 -0.090685 13 1 0 0.513780 -2.537811 1.569046 14 1 0 -3.170675 -1.413029 -1.228147 15 16 0 1.476325 0.360183 -0.906191 16 8 0 0.812775 -0.754354 -1.469398 17 8 0 2.758392 0.566107 -0.347289 18 1 0 -2.562175 2.191281 -0.499766 19 1 0 -3.351319 0.378393 -1.167133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349984 0.000000 3 C 2.473746 1.474371 0.000000 4 C 2.873723 2.524368 1.488059 0.000000 5 C 2.434258 2.829702 2.529602 1.475542 0.000000 6 C 1.456291 2.440531 2.883201 2.473653 1.348289 7 H 4.050786 2.706325 2.137832 3.488566 4.667248 8 H 1.091066 2.136537 3.475141 3.963347 3.393623 9 H 2.131290 1.091213 2.190222 3.499008 3.920864 10 C 3.679485 2.443591 1.343529 2.488443 3.784334 11 C 4.214780 3.778339 2.486231 1.343184 2.442469 12 H 3.438654 3.919378 3.500543 2.189658 1.091153 13 H 2.184401 3.396838 3.970277 3.474515 2.135389 14 H 4.871298 4.659938 3.486472 2.136007 2.700018 15 S 2.953957 2.784968 3.039422 3.385143 3.427217 16 O 3.295452 3.370332 3.231279 2.915356 2.726951 17 O 3.239545 3.293853 4.034979 4.579190 4.416006 18 H 4.603450 3.453224 2.139948 2.772603 4.223313 19 H 4.917222 4.219849 2.771786 2.141227 3.453542 6 7 8 9 10 6 C 0.000000 7 H 4.886085 0.000000 8 H 2.184888 4.769952 0.000000 9 H 3.442954 2.445121 2.491163 0.000000 10 C 4.226092 1.079525 4.576655 2.642260 0.000000 11 C 3.676128 4.024491 5.303121 4.659606 2.945232 12 H 2.131474 5.615780 4.306892 5.010279 4.661018 13 H 1.088506 5.944917 2.461890 4.307040 5.312440 14 H 4.041365 5.104951 5.932139 5.613290 4.025643 15 S 3.275507 4.134344 3.494919 3.233661 3.774378 16 O 2.965374 4.784710 4.017701 4.136157 4.126974 17 O 3.857847 4.859617 3.330011 3.430423 4.746365 18 H 4.925736 1.799846 5.563080 3.722377 1.080178 19 H 4.602664 3.726544 6.001578 4.928207 2.704530 11 12 13 14 15 11 C 0.000000 12 H 2.639927 0.000000 13 H 4.573320 2.495021 0.000000 14 H 1.080571 2.437559 4.760738 0.000000 15 S 4.343095 4.148358 3.930860 4.984229 0.000000 16 O 3.661429 3.139328 3.535853 4.044740 1.414105 17 O 5.662065 5.171573 4.283099 6.312426 1.413673 18 H 2.703241 4.926451 6.008810 3.727178 4.452817 19 H 1.080157 3.719825 5.561466 1.801540 4.834725 16 17 18 19 16 O 0.000000 17 O 2.605412 0.000000 18 H 4.583365 5.565328 0.000000 19 H 4.325986 6.167329 2.086789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224151 0.8389388 0.8051917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7010049930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 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) = -0.857114734578E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396294 -0.000157102 0.000427408 2 6 -0.000794136 -0.000183726 0.000950980 3 6 -0.000604822 -0.000151090 0.000702292 4 6 -0.000799554 -0.000162274 0.000805232 5 6 -0.001366771 -0.000266831 0.001501369 6 6 -0.000736567 -0.000162398 0.000729919 7 1 0.000017682 -0.000011921 -0.000020710 8 1 -0.000012863 -0.000013254 0.000004150 9 1 -0.000082586 -0.000018400 0.000097113 10 6 0.000003986 -0.000130511 0.000010826 11 6 -0.000073064 0.000056632 -0.000051127 12 1 -0.000171868 -0.000004659 0.000217498 13 1 -0.000062090 -0.000012912 0.000060668 14 1 -0.000011772 0.000009712 -0.000009760 15 16 0.002528505 0.000002774 -0.002536375 16 8 0.002017431 0.000521031 -0.002863774 17 8 0.000452536 0.000692887 0.000063227 18 1 0.000030682 -0.000007389 -0.000027714 19 1 0.000061565 -0.000000569 -0.000061221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863774 RMS 0.000790543 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005671680 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 5.45640 # 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 0.503689 -0.365795 1.792756 2 6 0 -0.033365 0.809562 1.403283 3 6 0 -1.183814 0.882359 0.484234 4 6 0 -1.712965 -0.407451 -0.035912 5 6 0 -1.014484 -1.639215 0.378279 6 6 0 0.007254 -1.626215 1.257586 7 1 0 -1.342969 3.013592 0.537382 8 1 0 1.332479 -0.412753 2.500722 9 1 0 0.339598 1.758941 1.790892 10 6 0 -1.713781 2.073215 0.158484 11 6 0 -2.785116 -0.480782 -0.841740 12 1 0 -1.368461 -2.569376 -0.069047 13 1 0 0.506558 -2.539487 1.576282 14 1 0 -3.172271 -1.412320 -1.228994 15 16 0 1.485035 0.360286 -0.915011 16 8 0 0.826809 -0.750911 -1.489213 17 8 0 2.761712 0.570869 -0.346734 18 1 0 -2.559844 2.190821 -0.502676 19 1 0 -3.346623 0.379917 -1.174390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349660 0.000000 3 C 2.473415 1.474273 0.000000 4 C 2.873902 2.524571 1.488007 0.000000 5 C 2.434582 2.830147 2.529473 1.475354 0.000000 6 C 1.456541 2.440468 2.882648 2.473394 1.348072 7 H 4.050478 2.706030 2.137829 3.488424 4.667101 8 H 1.091016 2.136342 3.474949 3.963492 3.393702 9 H 2.131065 1.091176 2.190099 3.499069 3.921285 10 C 3.679238 2.443387 1.343546 2.488272 3.784106 11 C 4.215451 3.778524 2.486067 1.343222 2.442448 12 H 3.439044 3.920135 3.500670 2.189452 1.091146 13 H 2.184446 3.396701 3.969755 3.474339 2.135245 14 H 4.872254 4.660297 3.486354 2.136066 2.700157 15 S 2.970225 2.807468 3.058301 3.404327 3.452274 16 O 3.320247 3.397279 3.256481 2.946268 2.768929 17 O 3.248604 3.306356 4.044096 4.590910 4.435062 18 H 4.603317 3.453064 2.139982 2.772380 4.222960 19 H 4.917819 4.219795 2.771503 2.141243 3.453483 6 7 8 9 10 6 C 0.000000 7 H 4.885653 0.000000 8 H 2.184971 4.769965 0.000000 9 H 3.442986 2.444681 2.491170 0.000000 10 C 4.225609 1.079526 4.576660 2.641948 0.000000 11 C 3.676482 4.023980 5.303893 4.659501 2.944674 12 H 2.131221 5.615865 4.306950 5.011105 4.660973 13 H 1.088549 5.944473 2.461653 4.307020 5.311975 14 H 4.042055 5.104423 5.933185 5.613362 4.025077 15 S 3.293965 4.140905 3.505439 3.254256 3.784038 16 O 2.997121 4.794425 4.036043 4.158825 4.140675 17 O 3.871442 4.857671 3.334401 3.442034 4.747876 18 H 4.925269 1.799850 5.563198 3.722061 1.080179 19 H 4.602995 3.725727 6.002397 4.927761 2.703698 11 12 13 14 15 11 C 0.000000 12 H 2.639355 0.000000 13 H 4.573863 2.494734 0.000000 14 H 1.080564 2.436798 4.761708 0.000000 15 S 4.352810 4.176244 3.946219 4.993117 0.000000 16 O 3.679428 3.184791 3.563541 4.061750 1.413411 17 O 5.667301 5.195824 4.296281 6.318511 1.413219 18 H 2.702438 4.926145 6.008386 3.726289 4.458916 19 H 1.080161 3.719306 5.562025 1.801526 4.838656 16 17 18 19 16 O 0.000000 17 O 2.606955 0.000000 18 H 4.593088 5.564847 0.000000 19 H 4.335369 6.167110 2.085568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152893 0.8326634 0.8011984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2297642505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000306 -0.000096 0.000291 Rot= 1.000000 0.000068 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899388718125E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.10D-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 -0.000407570 -0.000155869 0.000425853 2 6 -0.000683311 -0.000165046 0.000802382 3 6 -0.000538377 -0.000134333 0.000614494 4 6 -0.000717805 -0.000142075 0.000713240 5 6 -0.001226541 -0.000229225 0.001328723 6 6 -0.000730626 -0.000155474 0.000724101 7 1 0.000012585 -0.000011204 -0.000013339 8 1 -0.000017548 -0.000013305 0.000009612 9 1 -0.000066425 -0.000015651 0.000078138 10 6 -0.000034570 -0.000117353 0.000059460 11 6 -0.000100159 0.000035323 -0.000000416 12 1 -0.000150876 -0.000002547 0.000189368 13 1 -0.000065314 -0.000013019 0.000064456 14 1 -0.000014299 0.000006903 -0.000002986 15 16 0.002347906 0.000033231 -0.002362769 16 8 0.001911220 0.000472112 -0.002627060 17 8 0.000410585 0.000616878 0.000062552 18 1 0.000020597 -0.000006473 -0.000017171 19 1 0.000050528 -0.000002874 -0.000048638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627060 RMS 0.000727715 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005447056 at pt 71 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 5.75954 # 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 0.499405 -0.367200 1.797214 2 6 0 -0.040029 0.807840 1.411067 3 6 0 -1.188988 0.880811 0.490313 4 6 0 -1.719730 -0.408769 -0.028639 5 6 0 -1.026644 -1.641378 0.391457 6 6 0 -0.000302 -1.627859 1.265096 7 1 0 -1.341679 3.012676 0.536154 8 1 0 1.330362 -0.414420 2.502544 9 1 0 0.332323 1.757109 1.799435 10 6 0 -1.714409 2.072241 0.159283 11 6 0 -2.786541 -0.480603 -0.841708 12 1 0 -1.387174 -2.572553 -0.048438 13 1 0 0.498309 -2.541299 1.584528 14 1 0 -3.174284 -1.411821 -1.229125 15 16 0 1.493879 0.360514 -0.924002 16 8 0 0.841294 -0.747545 -1.509064 17 8 0 2.765035 0.575510 -0.346126 18 1 0 -2.558303 2.190344 -0.504552 19 1 0 -3.342574 0.381159 -1.180749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349377 0.000000 3 C 2.473095 1.474185 0.000000 4 C 2.874027 2.524735 1.487957 0.000000 5 C 2.434853 2.830491 2.529341 1.475186 0.000000 6 C 1.456749 2.440393 2.882134 2.473129 1.347889 7 H 4.050115 2.705747 2.137817 3.488295 4.666947 8 H 1.090967 2.136167 3.474741 3.963582 3.393757 9 H 2.130871 1.091141 2.189997 3.499115 3.921594 10 C 3.678948 2.443198 1.343559 2.488122 3.783898 11 C 4.215948 3.778678 2.485941 1.343252 2.442403 12 H 3.439360 3.920716 3.500751 2.189280 1.091136 13 H 2.184478 3.396561 3.969272 3.474146 2.135125 14 H 4.872982 4.660586 3.486263 2.136119 2.700248 15 S 2.987234 2.829403 3.077138 3.423559 3.477217 16 O 3.345598 3.423904 3.281935 2.977460 2.810713 17 O 3.258173 3.318145 4.053041 4.602469 4.453700 18 H 4.603123 3.452914 2.140013 2.772199 4.222665 19 H 4.918243 4.219759 2.771287 2.141253 3.453407 6 7 8 9 10 6 C 0.000000 7 H 4.885204 0.000000 8 H 2.185035 4.769851 0.000000 9 H 3.442988 2.444302 2.491180 0.000000 10 C 4.225130 1.079527 4.576568 2.641688 0.000000 11 C 3.676677 4.023571 5.304459 4.659432 2.944225 12 H 2.131017 5.615924 4.306977 5.011714 4.660938 13 H 1.088587 5.944012 2.461439 4.306976 5.311515 14 H 4.042521 5.104001 5.933969 5.613429 4.024624 15 S 3.313360 4.148061 3.516884 3.273652 3.794289 16 O 3.029719 4.804951 4.055016 4.180731 4.155261 17 O 3.885609 4.856264 3.339636 3.452201 4.749848 18 H 4.924805 1.799854 5.563194 3.721796 1.080177 19 H 4.603161 3.725079 6.002992 4.927434 2.703029 11 12 13 14 15 11 C 0.000000 12 H 2.638894 0.000000 13 H 4.574203 2.494515 0.000000 14 H 1.080557 2.436202 4.762384 0.000000 15 S 4.363055 4.203565 3.962878 5.002601 0.000000 16 O 3.698353 3.229575 3.592423 4.079767 1.412784 17 O 5.672827 5.219172 4.310449 6.324925 1.412799 18 H 2.701800 4.925928 6.007959 3.725592 4.465915 19 H 1.080164 3.718888 5.562364 1.801511 4.843307 16 17 18 19 16 O 0.000000 17 O 2.608386 0.000000 18 H 4.604074 5.565133 0.000000 19 H 4.345862 6.167434 2.084580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082995 0.8263769 0.7970555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7584172380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938060327246E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412582 -0.000152813 0.000422081 2 6 -0.000587825 -0.000147930 0.000676127 3 6 -0.000478500 -0.000119846 0.000537061 4 6 -0.000642420 -0.000124205 0.000630336 5 6 -0.001098607 -0.000196582 0.001172110 6 6 -0.000715817 -0.000147850 0.000710902 7 1 0.000007837 -0.000010353 -0.000007059 8 1 -0.000021190 -0.000013239 0.000014263 9 1 -0.000052882 -0.000013347 0.000062102 10 6 -0.000068603 -0.000104970 0.000098708 11 6 -0.000123786 0.000019746 0.000040698 12 1 -0.000132300 -0.000001244 0.000163945 13 1 -0.000067036 -0.000012705 0.000066609 14 1 -0.000016541 0.000004829 0.000002510 15 16 0.002183416 0.000057416 -0.002205650 16 8 0.001803315 0.000425241 -0.002399783 17 8 0.000371010 0.000547785 0.000061377 18 1 0.000011942 -0.000005655 -0.000008501 19 1 0.000040568 -0.000004278 -0.000037837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399783 RMS 0.000670024 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.005205230 at pt 71 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.06267 # 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 0.494687 -0.368691 1.802019 2 6 0 -0.046288 0.806136 1.418248 3 6 0 -1.194026 0.879330 0.496117 4 6 0 -1.726366 -0.410020 -0.021634 5 6 0 -1.038507 -1.643417 0.404165 6 6 0 -0.008374 -1.629557 1.273084 7 1 0 -1.340885 3.011715 0.535593 8 1 0 1.327527 -0.416187 2.505030 9 1 0 0.326000 1.755318 1.806794 10 6 0 -1.715436 2.071266 0.160563 11 6 0 -2.788299 -0.480542 -0.841220 12 1 0 -1.405043 -2.575432 -0.028905 13 1 0 0.489128 -2.543226 1.593702 14 1 0 -3.176731 -1.411491 -1.228576 15 16 0 1.502866 0.360859 -0.933184 16 8 0 0.856179 -0.744278 -1.528855 17 8 0 2.768351 0.580021 -0.345465 18 1 0 -2.557548 2.189850 -0.505443 19 1 0 -3.339187 0.382164 -1.186215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.472790 1.474105 0.000000 4 C 2.874108 2.524867 1.487910 0.000000 5 C 2.435079 2.830754 2.529208 1.475033 0.000000 6 C 1.456923 2.440309 2.881660 2.472865 1.347734 7 H 4.049729 2.705483 2.137801 3.488175 4.666793 8 H 1.090918 2.136010 3.474525 3.963626 3.393795 9 H 2.130702 1.091107 2.189911 3.499150 3.921817 10 C 3.678642 2.443026 1.343568 2.487990 3.783707 11 C 4.216304 3.778803 2.485846 1.343278 2.442341 12 H 3.439617 3.921156 3.500794 2.189134 1.091123 13 H 2.184498 3.396422 3.968828 3.473945 2.135024 14 H 4.873526 4.660817 3.486194 2.136168 2.700303 15 S 3.004997 2.850856 3.095955 3.442836 3.502028 16 O 3.371419 3.450166 3.307561 3.008818 2.852166 17 O 3.268224 3.329265 4.061807 4.613841 4.471888 18 H 4.602896 3.452778 2.140041 2.772049 4.222417 19 H 4.918528 4.219735 2.771125 2.141260 3.453319 6 7 8 9 10 6 C 0.000000 7 H 4.884761 0.000000 8 H 2.185083 4.769656 0.000000 9 H 3.442969 2.443971 2.491189 0.000000 10 C 4.224672 1.079528 4.576414 2.641470 0.000000 11 C 3.676751 4.023242 5.304861 4.659389 2.943863 12 H 2.130854 5.615958 4.306983 5.012155 4.660905 13 H 1.088621 5.943561 2.461245 4.306914 5.311076 14 H 4.042814 5.103663 5.934542 5.613491 4.024262 15 S 3.333650 4.155870 3.529286 3.291961 3.805160 16 O 3.063011 4.816277 4.074561 4.201860 4.170687 17 O 3.900274 4.855431 3.345703 3.461014 4.752286 18 H 4.924359 1.799857 5.563109 3.721573 1.080175 19 H 4.603204 3.724564 6.003405 4.927196 2.702489 11 12 13 14 15 11 C 0.000000 12 H 2.638525 0.000000 13 H 4.574389 2.494349 0.000000 14 H 1.080551 2.435744 4.762836 0.000000 15 S 4.373843 4.230302 3.980770 5.012695 0.000000 16 O 3.718147 3.273545 3.622334 4.098744 1.412217 17 O 5.678637 5.241594 4.325494 6.331667 1.412408 18 H 2.701293 4.925775 6.007550 3.725046 4.473827 19 H 1.080167 3.718555 5.562539 1.801495 4.848707 16 17 18 19 16 O 0.000000 17 O 2.609709 0.000000 18 H 4.616277 5.566178 0.000000 19 H 4.357450 6.168309 2.083781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4014566 0.8200914 0.7927631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2876707736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 0.000028 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) = -0.973450389779E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 -0.000411978 -0.000147850 0.000415540 2 6 -0.000506999 -0.000132616 0.000570984 3 6 -0.000425563 -0.000107133 0.000469903 4 6 -0.000573905 -0.000108424 0.000556422 5 6 -0.000982301 -0.000168369 0.001031273 6 6 -0.000693206 -0.000139427 0.000690243 7 1 0.000003606 -0.000009431 -0.000001848 8 1 -0.000023879 -0.000013019 0.000018040 9 1 -0.000041862 -0.000011547 0.000048906 10 6 -0.000097154 -0.000093449 0.000129164 11 6 -0.000143058 0.000008855 0.000072688 12 1 -0.000115911 -0.000000515 0.000141242 13 1 -0.000067380 -0.000012016 0.000067167 14 1 -0.000018329 0.000003358 0.000006761 15 16 0.002033779 0.000076351 -0.002063291 16 8 0.001693954 0.000379895 -0.002182356 17 8 0.000333604 0.000485254 0.000059462 18 1 0.000004801 -0.000004929 -0.000001562 19 1 0.000031782 -0.000004989 -0.000028736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182356 RMS 0.000617000 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 6.36581 # 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 0.489562 -0.370256 1.807163 2 6 0 -0.052193 0.804453 1.424897 3 6 0 -1.198939 0.877913 0.501670 4 6 0 -1.732870 -0.411204 -0.014894 5 6 0 -1.050060 -1.645337 0.416385 6 6 0 -0.016895 -1.631295 1.281488 7 1 0 -1.340604 3.010723 0.535678 8 1 0 1.324011 -0.418047 2.508169 9 1 0 0.320523 1.753573 1.813096 10 6 0 -1.716861 2.070296 0.162300 11 6 0 -2.790384 -0.480571 -0.840307 12 1 0 -1.422072 -2.578034 -0.010467 13 1 0 0.479136 -2.545244 1.603687 14 1 0 -3.179607 -1.411289 -1.227406 15 16 0 1.512006 0.361316 -0.942581 16 8 0 0.871404 -0.741137 -1.548492 17 8 0 2.771652 0.584398 -0.344751 18 1 0 -2.557546 2.189342 -0.505419 19 1 0 -3.336463 0.382973 -1.190814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.472503 1.474032 0.000000 4 C 2.874156 2.524974 1.487866 0.000000 5 C 2.435269 2.830955 2.529077 1.474895 0.000000 6 C 1.457069 2.440221 2.881227 2.472610 1.347602 7 H 4.049345 2.705242 2.137780 3.488063 4.666641 8 H 1.090871 2.135866 3.474310 3.963637 3.393821 9 H 2.130554 1.091075 2.189837 3.499176 3.921976 10 C 3.678338 2.442873 1.343574 2.487870 3.783532 11 C 4.216552 3.778905 2.485775 1.343299 2.442270 12 H 3.439827 3.921486 3.500806 2.189010 1.091108 13 H 2.184510 3.396284 3.968423 3.473745 2.134938 14 H 4.873927 4.661002 3.486144 2.136212 2.700333 15 S 3.023522 2.871940 3.114795 3.462168 3.526702 16 O 3.397614 3.476050 3.333287 3.040233 2.893155 17 O 3.278724 3.339787 4.070401 4.625013 4.489602 18 H 4.602656 3.452655 2.140067 2.771921 4.222203 19 H 4.918707 4.219717 2.771006 2.141264 3.453225 6 7 8 9 10 6 C 0.000000 7 H 4.884338 0.000000 8 H 2.185119 4.769419 0.000000 9 H 3.442933 2.443678 2.491195 0.000000 10 C 4.224244 1.079529 4.576227 2.641283 0.000000 11 C 3.676740 4.022975 5.305134 4.659366 2.943568 12 H 2.130724 5.615969 4.306976 5.012468 4.660871 13 H 1.088652 5.943136 2.461071 4.306837 5.310669 14 H 4.042982 5.103390 5.934950 5.613548 4.023971 15 S 3.354776 4.164371 3.542658 3.309346 3.816668 16 O 3.096812 4.828374 4.094599 4.222242 4.186894 17 O 3.915347 4.855188 3.352569 3.468618 4.755181 18 H 4.923942 1.799861 5.562974 3.721383 1.080172 19 H 4.603160 3.724150 6.003676 4.927024 2.702051 11 12 13 14 15 11 C 0.000000 12 H 2.638231 0.000000 13 H 4.574466 2.494225 0.000000 14 H 1.080545 2.435398 4.763123 0.000000 15 S 4.385178 4.256457 3.999799 5.023394 0.000000 16 O 3.738731 3.316586 3.653069 4.118603 1.411702 17 O 5.684714 5.263082 4.341278 6.338716 1.412046 18 H 2.700888 4.925662 6.007168 3.724616 4.482637 19 H 1.080169 3.718289 5.562597 1.801477 4.854867 16 17 18 19 16 O 0.000000 17 O 2.610934 0.000000 18 H 4.629622 5.567945 0.000000 19 H 4.370091 6.169721 2.083133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947680 0.8138184 0.7883231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8181938075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100584626667E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.40D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406535 -0.000141107 0.000406109 2 6 -0.000439852 -0.000119109 0.000485262 3 6 -0.000379597 -0.000095793 0.000412621 4 6 -0.000512484 -0.000094499 0.000491219 5 6 -0.000876971 -0.000144065 0.000905648 6 6 -0.000664096 -0.000130228 0.000662659 7 1 -0.000000015 -0.000008487 0.000002378 8 1 -0.000025724 -0.000012635 0.000020943 9 1 -0.000033198 -0.000010228 0.000038394 10 6 -0.000119778 -0.000082840 0.000151615 11 6 -0.000157501 0.000001692 0.000096324 12 1 -0.000101489 -0.000000169 0.000121207 13 1 -0.000066501 -0.000011038 0.000066259 14 1 -0.000019568 0.000002364 0.000009853 15 16 0.001897687 0.000091003 -0.001933960 16 8 0.001584009 0.000335784 -0.001975760 17 8 0.000298224 0.000428835 0.000056651 18 1 -0.000000820 -0.000004285 0.000003783 19 1 0.000024208 -0.000005194 -0.000021205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975760 RMS 0.000568250 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774733 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.66896 # 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 0.484062 -0.371881 1.812632 2 6 0 -0.057809 0.802794 1.431103 3 6 0 -1.203748 0.876556 0.507005 4 6 0 -1.739244 -0.412324 -0.008410 5 6 0 -1.061298 -1.647144 0.428114 6 6 0 -0.025790 -1.633056 1.290235 7 1 0 -1.340836 3.009710 0.536381 8 1 0 1.319859 -0.419988 2.511934 9 1 0 0.315753 1.751872 1.818506 10 6 0 -1.718671 2.069336 0.164462 11 6 0 -2.792783 -0.480663 -0.839006 12 1 0 -1.438278 -2.580383 0.006884 13 1 0 0.468467 -2.547324 1.614344 14 1 0 -3.182884 -1.411179 -1.225691 15 16 0 1.521311 0.361877 -0.952219 16 8 0 0.886908 -0.738151 -1.567885 17 8 0 2.774928 0.588636 -0.343990 18 1 0 -2.558240 2.188826 -0.504574 19 1 0 -3.334380 0.383628 -1.194591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348722 0.000000 3 C 2.472237 1.473965 0.000000 4 C 2.874182 2.525061 1.487825 0.000000 5 C 2.435431 2.831109 2.528948 1.474770 0.000000 6 C 1.457193 2.440130 2.880831 2.472365 1.347489 7 H 4.048979 2.705026 2.137756 3.487957 4.666493 8 H 1.090823 2.135735 3.474098 3.963623 3.393837 9 H 2.130421 1.091045 2.189771 3.499198 3.922088 10 C 3.678048 2.442738 1.343579 2.487759 3.783368 11 C 4.216720 3.778986 2.485724 1.343318 2.442193 12 H 3.439999 3.921732 3.500794 2.188902 1.091093 13 H 2.184516 3.396150 3.968054 3.473549 2.134865 14 H 4.874221 4.661150 3.486108 2.136253 2.700347 15 S 3.042809 2.892793 3.133715 3.481578 3.551247 16 O 3.424082 3.501562 3.359061 3.071612 2.933562 17 O 3.289632 3.349809 4.078842 4.635978 4.506827 18 H 4.602419 3.452547 2.140092 2.771806 4.222014 19 H 4.918809 4.219702 2.770920 2.141266 3.453130 6 7 8 9 10 6 C 0.000000 7 H 4.883945 0.000000 8 H 2.185145 4.769165 0.000000 9 H 3.442886 2.443417 2.491194 0.000000 10 C 4.223851 1.079531 4.576027 2.641122 0.000000 11 C 3.676673 4.022753 5.305309 4.659354 2.943324 12 H 2.130620 5.615960 4.306960 5.012688 4.660830 13 H 1.088679 5.942744 2.460913 4.306749 5.310299 14 H 4.043062 5.103166 5.935234 5.613599 4.023733 15 S 3.376667 4.173587 3.557001 3.326014 3.828821 16 O 3.130930 4.841202 4.115046 4.241943 4.203814 17 O 3.930729 4.855530 3.360186 3.475205 4.758511 18 H 4.923558 1.799864 5.562812 3.721218 1.080168 19 H 4.603058 3.723813 6.003838 4.926897 2.701694 11 12 13 14 15 11 C 0.000000 12 H 2.637998 0.000000 13 H 4.574468 2.494133 0.000000 14 H 1.080539 2.435144 4.763296 0.000000 15 S 4.397055 4.282049 4.019848 5.034676 0.000000 16 O 3.760012 3.358602 3.684397 4.139236 1.411231 17 O 5.691032 5.283645 4.357646 6.346037 1.411708 18 H 2.700560 4.925571 6.006819 3.724275 4.492311 19 H 1.080170 3.718078 5.562575 1.801458 4.861784 16 17 18 19 16 O 0.000000 17 O 2.612069 0.000000 18 H 4.644014 5.570375 0.000000 19 H 4.383721 6.171644 2.082607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3882374 0.8075688 0.7837390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3505595511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103550655893E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.21D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-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 -0.000397115 -0.000132850 0.000394054 2 6 -0.000385200 -0.000107250 0.000416999 3 6 -0.000340319 -0.000085522 0.000364520 4 6 -0.000458031 -0.000082194 0.000434221 5 6 -0.000781947 -0.000123157 0.000794407 6 6 -0.000629903 -0.000120414 0.000629153 7 1 -0.000002991 -0.000007563 0.000005698 8 1 -0.000026844 -0.000012096 0.000023027 9 1 -0.000026648 -0.000009295 0.000030336 10 6 -0.000136505 -0.000073147 0.000167032 11 6 -0.000167056 -0.000002594 0.000112617 12 1 -0.000088821 -0.000000058 0.000103704 13 1 -0.000064564 -0.000009877 0.000064080 14 1 -0.000020230 0.000001731 0.000011913 15 16 0.001773835 0.000102143 -0.001816030 16 8 0.001474776 0.000292852 -0.001781232 17 8 0.000264745 0.000378050 0.000052869 18 1 -0.000005014 -0.000003712 0.000007715 19 1 0.000017829 -0.000005047 -0.000015083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816030 RMS 0.000523458 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004631467 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.97211 # 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 0.478218 -0.373552 1.818408 2 6 0 -0.063213 0.801161 1.436971 3 6 0 -1.208482 0.875258 0.512169 4 6 0 -1.745499 -0.413380 -0.002161 5 6 0 -1.072219 -1.648841 0.439356 6 6 0 -0.034980 -1.634825 1.299243 7 1 0 -1.341564 3.008690 0.537663 8 1 0 1.315122 -0.421994 2.516290 9 1 0 0.311532 1.750211 1.823217 10 6 0 -1.720841 2.068393 0.167015 11 6 0 -2.795471 -0.480795 -0.837360 12 1 0 -1.453689 -2.582500 0.023172 13 1 0 0.457268 -2.549435 1.625516 14 1 0 -3.186518 -1.411127 -1.223515 15 16 0 1.530793 0.362534 -0.962124 16 8 0 0.902634 -0.735353 -1.586956 17 8 0 2.778171 0.592733 -0.343187 18 1 0 -2.559550 2.188311 -0.503015 19 1 0 -3.332906 0.384166 -1.197604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348552 0.000000 3 C 2.471992 1.473903 0.000000 4 C 2.874191 2.525133 1.487787 0.000000 5 C 2.435570 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440040 2.880470 2.472135 1.347392 7 H 4.048638 2.704833 2.137731 3.487855 4.666349 8 H 1.090777 2.135613 3.473894 3.963593 3.393848 9 H 2.130299 1.091015 2.189710 3.499214 3.922167 10 C 3.677778 2.442621 1.343582 2.487654 3.783214 11 C 4.216829 3.779052 2.485688 1.343334 2.442117 12 H 3.440144 3.921915 3.500763 2.188808 1.091076 13 H 2.184517 3.396019 3.967719 3.473363 2.134801 14 H 4.874438 4.661270 3.486084 2.136291 2.700353 15 S 3.062858 2.913572 3.152785 3.501094 3.575674 16 O 3.450730 3.526736 3.384849 3.102878 2.973288 17 O 3.300907 3.359444 4.087157 4.646735 4.523553 18 H 4.602193 3.452453 2.140115 2.771701 4.221842 19 H 4.918854 4.219687 2.770861 2.141267 3.453037 6 7 8 9 10 6 C 0.000000 7 H 4.883584 0.000000 8 H 2.185163 4.768913 0.000000 9 H 3.442831 2.443183 2.491188 0.000000 10 C 4.223492 1.079532 4.575827 2.640982 0.000000 11 C 3.676570 4.022567 5.305413 4.659348 2.943121 12 H 2.130535 5.615931 4.306941 5.012839 4.660780 13 H 1.088703 5.942388 2.460772 4.306656 5.309965 14 H 4.043085 5.102978 5.935426 5.613642 4.023536 15 S 3.399246 4.183531 3.572305 3.342210 3.841618 16 O 3.165172 4.854718 4.135816 4.261069 4.221377 17 O 3.946316 4.856435 3.368500 3.481001 4.762246 18 H 4.923205 1.799867 5.562641 3.721074 1.080163 19 H 4.602921 3.723536 6.003921 4.926800 2.701399 11 12 13 14 15 11 C 0.000000 12 H 2.637813 0.000000 13 H 4.574423 2.494064 0.000000 14 H 1.080532 2.434962 4.763391 0.000000 15 S 4.409460 4.307107 4.040780 5.046506 0.000000 16 O 3.781888 3.399518 3.716077 4.160519 1.410799 17 O 5.697557 5.303297 4.374426 6.353577 1.411391 18 H 2.700291 4.925489 6.006503 3.723998 4.502793 19 H 1.080171 3.717911 5.562503 1.801438 4.869444 16 17 18 19 16 O 0.000000 17 O 2.613123 0.000000 18 H 4.659340 5.573390 0.000000 19 H 4.398262 6.174041 2.082179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818641 0.8013520 0.7790159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8852146317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000419 -0.000106 0.000410 Rot= 1.000000 0.000054 0.000017 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) = -0.106266642691E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384608 -0.000123494 0.000379909 2 6 -0.000341696 -0.000096760 0.000364018 3 6 -0.000307209 -0.000076096 0.000324725 4 6 -0.000410165 -0.000071279 0.000384773 5 6 -0.000696467 -0.000105155 0.000696443 6 6 -0.000592044 -0.000110188 0.000591065 7 1 -0.000005341 -0.000006683 0.000008235 8 1 -0.000027363 -0.000011426 0.000024389 9 1 -0.000021921 -0.000008625 0.000024456 10 6 -0.000147743 -0.000064331 0.000176451 11 6 -0.000172009 -0.000004716 0.000122710 12 1 -0.000077718 -0.000000086 0.000088539 13 1 -0.000061758 -0.000008640 0.000060886 14 1 -0.000020348 0.000001356 0.000013094 15 16 0.001661020 0.000110309 -0.001708046 16 8 0.001367700 0.000251260 -0.001599980 17 8 0.000233028 0.000332421 0.000048112 18 1 -0.000007935 -0.000003198 0.000010414 19 1 0.000012578 -0.000004669 -0.000010192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708046 RMS 0.000482368 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564896 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.27527 # 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 0.472060 -0.375250 1.824474 2 6 0 -0.068488 0.799556 1.442613 3 6 0 -1.213177 0.874017 0.517212 4 6 0 -1.751647 -0.414371 0.003879 5 6 0 -1.082823 -1.650432 0.450120 6 6 0 -0.044385 -1.636582 1.308429 7 1 0 -1.342761 3.007673 0.539483 8 1 0 1.309847 -0.424047 2.521198 9 1 0 0.307681 1.748583 1.827444 10 6 0 -1.723341 2.067474 0.169920 11 6 0 -2.798421 -0.480946 -0.835416 12 1 0 -1.468332 -2.584406 0.038433 13 1 0 0.445688 -2.551549 1.637039 14 1 0 -3.190452 -1.411104 -1.220969 15 16 0 1.540463 0.363278 -0.972323 16 8 0 0.918527 -0.732776 -1.605639 17 8 0 2.781367 0.596686 -0.342352 18 1 0 -2.561385 2.187808 -0.500859 19 1 0 -3.331998 0.384620 -1.199918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.471765 1.473846 0.000000 4 C 2.874190 2.525193 1.487752 0.000000 5 C 2.435693 2.831318 2.528702 1.474551 0.000000 6 C 1.457386 2.439950 2.880140 2.471921 1.347309 7 H 4.048327 2.704662 2.137704 3.487757 4.666208 8 H 1.090731 2.135500 3.473698 3.963551 3.393856 9 H 2.130187 1.090986 2.189653 3.499227 3.922222 10 C 3.677532 2.442520 1.343585 2.487554 3.783068 11 C 4.216898 3.779105 2.485664 1.343348 2.442043 12 H 3.440267 3.922051 3.500717 2.188724 1.091060 13 H 2.184515 3.395893 3.967411 3.473186 2.134745 14 H 4.874599 4.661368 3.486069 2.136327 2.700355 15 S 3.083663 2.934447 3.172082 3.520752 3.600001 16 O 3.477475 3.551631 3.410636 3.133968 3.012249 17 O 3.312505 3.368818 4.095381 4.657288 4.539771 18 H 4.601981 3.452371 2.140136 2.771602 4.221681 19 H 4.918862 4.219673 2.770821 2.141267 3.452947 6 7 8 9 10 6 C 0.000000 7 H 4.883253 0.000000 8 H 2.185176 4.768672 0.000000 9 H 3.442770 2.442972 2.491175 0.000000 10 C 4.223166 1.079533 4.575634 2.640858 0.000000 11 C 3.676449 4.022407 5.305465 4.659345 2.942948 12 H 2.130467 5.615885 4.306920 5.012941 4.660719 13 H 1.088725 5.942065 2.460645 4.306558 5.309662 14 H 4.043073 5.102818 5.935554 5.613679 4.023368 15 S 3.422428 4.194206 3.588559 3.358201 3.855052 16 O 3.199353 4.868874 4.156830 4.279759 4.239514 17 O 3.961999 4.857873 3.377453 3.486259 4.766345 18 H 4.922883 1.799871 5.562469 3.720948 1.080158 19 H 4.602766 3.723303 6.003947 4.926721 2.701153 11 12 13 14 15 11 C 0.000000 12 H 2.637667 0.000000 13 H 4.574350 2.494012 0.000000 14 H 1.080525 2.434836 4.763439 0.000000 15 S 4.422372 4.331664 4.062453 5.058836 0.000000 16 O 3.804255 3.439273 3.747863 4.182321 1.410400 17 O 5.704247 5.322057 4.391443 6.361275 1.411094 18 H 2.700067 4.925406 6.006214 3.723769 4.514017 19 H 1.080172 3.717778 5.562403 1.801417 4.877820 16 17 18 19 16 O 0.000000 17 O 2.614104 0.000000 18 H 4.675482 5.576899 0.000000 19 H 4.413631 6.176862 2.081830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3756434 0.7951754 0.7741606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4224812652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 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) = -0.108754262883E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369913 -0.000113460 0.000364401 2 6 -0.000307857 -0.000087338 0.000324030 3 6 -0.000279582 -0.000067376 0.000292229 4 6 -0.000368299 -0.000061533 0.000342116 5 6 -0.000619751 -0.000089615 0.000610451 6 6 -0.000551880 -0.000099811 0.000549901 7 1 -0.000007122 -0.000005857 0.000010105 8 1 -0.000027414 -0.000010653 0.000025171 9 1 -0.000018717 -0.000008084 0.000020461 10 6 -0.000154170 -0.000056305 0.000180952 11 6 -0.000172896 -0.000005257 0.000127786 12 1 -0.000067958 -0.000000175 0.000075471 13 1 -0.000058278 -0.000007429 0.000056954 14 1 -0.000019981 0.000001159 0.000013551 15 16 0.001558094 0.000115845 -0.001608792 16 8 0.001264174 0.000211263 -0.001433002 17 8 0.000202999 0.000291514 0.000042475 18 1 -0.000009781 -0.000002731 0.000012071 19 1 0.000008330 -0.000004156 -0.000006334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608792 RMS 0.000444777 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596567 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.57843 # 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 0.465617 -0.376958 1.830813 2 6 0 -0.073724 0.797984 1.448150 3 6 0 -1.217867 0.872834 0.522190 4 6 0 -1.757700 -0.415297 0.009737 5 6 0 -1.093110 -1.651916 0.460419 6 6 0 -0.053923 -1.638308 1.317711 7 1 0 -1.344396 3.006672 0.541800 8 1 0 1.304082 -0.426129 2.526624 9 1 0 0.304020 1.746986 1.831412 10 6 0 -1.726138 2.066588 0.173138 11 6 0 -2.801596 -0.481096 -0.833218 12 1 0 -1.482232 -2.586115 0.052703 13 1 0 0.433878 -2.553637 1.648750 14 1 0 -3.194621 -1.411084 -1.218147 15 16 0 1.550331 0.364098 -0.982838 16 8 0 0.934538 -0.730454 -1.623884 17 8 0 2.784505 0.600494 -0.341494 18 1 0 -2.563646 2.187330 -0.498226 19 1 0 -3.331609 0.385018 -1.201596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.471556 1.473793 0.000000 4 C 2.874183 2.525244 1.487720 0.000000 5 C 2.435802 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439861 2.879835 2.471722 1.347236 7 H 4.048043 2.704511 2.137676 3.487661 4.666070 8 H 1.090685 2.135394 3.473512 3.963502 3.393861 9 H 2.130082 1.090956 2.189599 3.499237 3.922261 10 C 3.677308 2.442434 1.343587 2.487459 3.782926 11 C 4.216940 3.779149 2.485650 1.343361 2.441974 12 H 3.440373 3.922153 3.500662 2.188648 1.091043 13 H 2.184510 3.395771 3.967127 3.473021 2.134695 14 H 4.874722 4.661450 3.486060 2.136359 2.700357 15 S 3.105222 2.955590 3.191684 3.540584 3.624236 16 O 3.504252 3.576326 3.436425 3.164836 3.050372 17 O 3.324391 3.378062 4.103548 4.667636 4.555471 18 H 4.601786 3.452300 2.140157 2.771506 4.221527 19 H 4.918845 4.219657 2.770796 2.141266 3.452864 6 7 8 9 10 6 C 0.000000 7 H 4.882949 0.000000 8 H 2.185184 4.768446 0.000000 9 H 3.442706 2.442782 2.491158 0.000000 10 C 4.222867 1.079534 4.575452 2.640750 0.000000 11 C 3.676321 4.022267 5.305483 4.659340 2.942798 12 H 2.130410 5.615824 4.306898 5.013009 4.660648 13 H 1.088744 5.941770 2.460530 4.306458 5.309386 14 H 4.043042 5.102677 5.935636 5.613707 4.023223 15 S 3.446126 4.205611 3.605749 3.374266 3.869109 16 O 3.233301 4.883629 4.178026 4.298178 4.258161 17 O 3.977671 4.859807 3.386991 3.491242 4.770763 18 H 4.922585 1.799874 5.562302 3.720837 1.080152 19 H 4.602606 3.723105 6.003933 4.926652 2.700947 11 12 13 14 15 11 C 0.000000 12 H 2.637552 0.000000 13 H 4.574262 2.493972 0.000000 14 H 1.080517 2.434755 4.763457 0.000000 15 S 4.435765 4.355748 4.084715 5.071609 0.000000 16 O 3.827013 3.477815 3.779523 4.204501 1.410031 17 O 5.711055 5.339935 4.408521 6.369060 1.410812 18 H 2.699878 4.925318 6.005949 3.723574 4.525907 19 H 1.080171 3.717673 5.562288 1.801395 4.886884 16 17 18 19 16 O 0.000000 17 O 2.615020 0.000000 18 H 4.692319 5.580801 0.000000 19 H 4.429742 6.180054 2.081544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695671 0.7890446 0.7691818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9625756577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000451 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111033766859E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=5.79D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353899 -0.000103157 0.000348345 2 6 -0.000282184 -0.000078688 0.000294797 3 6 -0.000256659 -0.000059261 0.000265976 4 6 -0.000331706 -0.000052764 0.000305412 5 6 -0.000550902 -0.000076120 0.000535029 6 6 -0.000510655 -0.000089515 0.000507178 7 1 -0.000008416 -0.000005091 0.000011435 8 1 -0.000027118 -0.000009815 0.000025517 9 1 -0.000016732 -0.000007560 0.000018028 10 6 -0.000156617 -0.000048976 0.000181588 11 6 -0.000170430 -0.000004691 0.000129014 12 1 -0.000059367 -0.000000297 0.000064224 13 1 -0.000054314 -0.000006319 0.000052549 14 1 -0.000019221 0.000001073 0.000013445 15 16 0.001464059 0.000118914 -0.001517263 16 8 0.001165448 0.000173209 -0.001280909 17 8 0.000174522 0.000254925 0.000036083 18 1 -0.000010755 -0.000002303 0.000012880 19 1 0.000004947 -0.000003562 -0.000003325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517263 RMS 0.000410508 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746053 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 7.88159 # 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 0.458908 -0.378657 1.837418 2 6 0 -0.079009 0.796448 1.453699 3 6 0 -1.222588 0.871712 0.527158 4 6 0 -1.763671 -0.416155 0.015439 5 6 0 -1.103072 -1.653294 0.470257 6 6 0 -0.063518 -1.639986 1.327009 7 1 0 -1.346436 3.005696 0.544576 8 1 0 1.297860 -0.428218 2.532543 9 1 0 0.300367 1.745416 1.835346 10 6 0 -1.729195 2.065744 0.176635 11 6 0 -2.804960 -0.481229 -0.830808 12 1 0 -1.495398 -2.587640 0.066010 13 1 0 0.421982 -2.555672 1.660489 14 1 0 -3.198953 -1.411047 -1.215136 15 16 0 1.560402 0.364981 -0.993691 16 8 0 0.950624 -0.728421 -1.641656 17 8 0 2.787569 0.604154 -0.340623 18 1 0 -2.566232 2.186888 -0.495235 19 1 0 -3.331694 0.385384 -1.202696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.471363 1.473743 0.000000 4 C 2.874173 2.525289 1.487691 0.000000 5 C 2.435901 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439775 2.879554 2.471538 1.347173 7 H 4.047784 2.704377 2.137646 3.487568 4.665934 8 H 1.090640 2.135294 3.473334 3.963449 3.393864 9 H 2.129983 1.090926 2.189545 3.499243 3.922288 10 C 3.677104 2.442359 1.343588 2.487366 3.782788 11 C 4.216965 3.779186 2.485643 1.343373 2.441911 12 H 3.440466 3.922231 3.500600 2.188579 1.091026 13 H 2.184504 3.395654 3.966864 3.472867 2.134650 14 H 4.874819 4.661520 3.486057 2.136389 2.700361 15 S 3.127533 2.977171 3.211665 3.560615 3.648380 16 O 3.531016 3.600915 3.462229 3.195445 3.087594 17 O 3.336531 3.387305 4.111690 4.677777 4.570633 18 H 4.601605 3.452238 2.140176 2.771412 4.221376 19 H 4.918813 4.219641 2.770782 2.141264 3.452787 6 7 8 9 10 6 C 0.000000 7 H 4.882668 0.000000 8 H 2.185188 4.768237 0.000000 9 H 3.442639 2.442612 2.491136 0.000000 10 C 4.222591 1.079535 4.575283 2.640654 0.000000 11 C 3.676193 4.022142 5.305476 4.659333 2.942666 12 H 2.130363 5.615748 4.306876 5.013053 4.660567 13 H 1.088761 5.941496 2.460427 4.306358 5.309131 14 H 4.043002 5.102551 5.935687 5.613728 4.023094 15 S 3.470253 4.217743 3.623868 3.390685 3.883775 16 O 3.266864 4.898952 4.199361 4.316509 4.277262 17 O 3.993226 4.862199 3.397073 3.496212 4.775454 18 H 4.922308 1.799876 5.562142 3.720738 1.080146 19 H 4.602445 3.722935 6.003893 4.926586 2.700771 11 12 13 14 15 11 C 0.000000 12 H 2.637461 0.000000 13 H 4.574170 2.493940 0.000000 14 H 1.080509 2.434709 4.763461 0.000000 15 S 4.449606 4.379367 4.107418 5.084760 0.000000 16 O 3.850064 3.515088 3.810836 4.226925 1.409686 17 O 5.717930 5.356931 4.425488 6.376853 1.410546 18 H 2.699713 4.925221 6.005701 3.723403 4.538383 19 H 1.080170 3.717589 5.562169 1.801371 4.896602 16 17 18 19 16 O 0.000000 17 O 2.615876 0.000000 18 H 4.709733 5.584992 0.000000 19 H 4.446515 6.183560 2.081310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3636236 0.7829641 0.7640908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5056498755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113124271246E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 -0.000337349 -0.000092905 0.000332504 2 6 -0.000263211 -0.000070586 0.000274213 3 6 -0.000237639 -0.000051676 0.000244906 4 6 -0.000299640 -0.000044803 0.000273824 5 6 -0.000489017 -0.000064343 0.000468785 6 6 -0.000469457 -0.000079508 0.000464264 7 1 -0.000009319 -0.000004384 0.000012340 8 1 -0.000026599 -0.000008942 0.000025575 9 1 -0.000015686 -0.000006978 0.000016846 10 6 -0.000155955 -0.000042246 0.000179347 11 6 -0.000165376 -0.000003375 0.000127452 12 1 -0.000051770 -0.000000436 0.000054527 13 1 -0.000050048 -0.000005359 0.000047908 14 1 -0.000018165 0.000001051 0.000012930 15 16 0.001378018 0.000119596 -0.001432651 16 8 0.001072531 0.000137450 -0.001143895 17 8 0.000147468 0.000222279 0.000029087 18 1 -0.000011055 -0.000001906 0.000013027 19 1 0.000002271 -0.000002929 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432651 RMS 0.000379393 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033033 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.18475 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451952 -0.380329 1.844285 2 6 0 -0.084425 0.794959 1.459377 3 6 0 -1.227373 0.870654 0.532165 4 6 0 -1.769565 -0.416939 0.021008 5 6 0 -1.112695 -1.654563 0.479636 6 6 0 -0.073095 -1.641598 1.336250 7 1 0 -1.348851 3.004759 0.547777 8 1 0 1.291208 -0.430293 2.538942 9 1 0 0.296547 1.743877 1.839464 10 6 0 -1.732480 2.064950 0.180374 11 6 0 -2.808478 -0.481330 -0.828223 12 1 0 -1.507828 -2.588990 0.078368 13 1 0 0.410138 -2.557629 1.672112 14 1 0 -3.203379 -1.410973 -1.212015 15 16 0 1.570678 0.365909 -1.004895 16 8 0 0.966747 -0.726709 -1.658932 17 8 0 2.790539 0.607664 -0.339751 18 1 0 -2.569045 2.186495 -0.491999 19 1 0 -3.332212 0.385740 -1.203264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348020 0.000000 3 C 2.471184 1.473696 0.000000 4 C 2.874163 2.525330 1.487666 0.000000 5 C 2.435992 2.831499 2.528366 1.474290 0.000000 6 C 1.457591 2.439692 2.879292 2.471368 1.347117 7 H 4.047548 2.704256 2.137617 3.487478 4.665801 8 H 1.090595 2.135198 3.473164 3.963395 3.393866 9 H 2.129889 1.090895 2.189492 3.499246 3.922307 10 C 3.676919 2.442296 1.343590 2.487277 3.782654 11 C 4.216978 3.779218 2.485641 1.343385 2.441855 12 H 3.440550 3.922291 3.500532 2.188516 1.091009 13 H 2.184497 3.395541 3.966617 3.472723 2.134607 14 H 4.874899 4.661582 3.486057 2.136417 2.700367 15 S 3.150595 2.999348 3.232090 3.580858 3.672415 16 O 3.557741 3.625505 3.488071 3.225765 3.123855 17 O 3.348901 3.396669 4.119832 4.687697 4.585227 18 H 4.601438 3.452184 2.140195 2.771320 4.221227 19 H 4.918772 4.219625 2.770777 2.141262 3.452716 6 7 8 9 10 6 C 0.000000 7 H 4.882405 0.000000 8 H 2.185189 4.768043 0.000000 9 H 3.442572 2.442460 2.491112 0.000000 10 C 4.222334 1.079536 4.575126 2.640571 0.000000 11 C 3.676070 4.022028 5.305454 4.659322 2.942547 12 H 2.130324 5.615661 4.306855 5.013079 4.660476 13 H 1.088775 5.941241 2.460333 4.306259 5.308892 14 H 4.042960 5.102434 5.935717 5.613741 4.022976 15 S 3.494715 4.230599 3.642915 3.407724 3.899033 16 O 3.299910 4.914816 4.220816 4.334944 4.296771 17 O 4.008560 4.865010 3.407671 3.501422 4.780368 18 H 4.922048 1.799879 5.561991 3.720651 1.080139 19 H 4.602290 3.722785 6.003835 4.926522 2.700619 11 12 13 14 15 11 C 0.000000 12 H 2.637391 0.000000 13 H 4.574078 2.493913 0.000000 14 H 1.080500 2.434688 4.763457 0.000000 15 S 4.463859 4.402509 4.130411 5.098218 0.000000 16 O 3.873321 3.551031 3.841606 4.249460 1.409365 17 O 5.724815 5.373023 4.442182 6.384575 1.410292 18 H 2.699568 4.925115 6.005466 3.723249 4.551363 19 H 1.080168 3.717523 5.562050 1.801347 4.906941 16 17 18 19 16 O 0.000000 17 O 2.616679 0.000000 18 H 4.727613 5.589368 0.000000 19 H 4.463880 6.187324 2.081115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577994 0.7769374 0.7589013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0518348884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 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) = -0.115043918219E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-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 -0.000320939 -0.000082953 0.000317520 2 6 -0.000249566 -0.000062875 0.000260365 3 6 -0.000221763 -0.000044572 0.000228032 4 6 -0.000271365 -0.000037511 0.000246558 5 6 -0.000433237 -0.000053996 0.000410416 6 6 -0.000429179 -0.000069935 0.000422322 7 1 -0.000009925 -0.000003733 0.000012931 8 1 -0.000025960 -0.000008064 0.000025469 9 1 -0.000015335 -0.000006303 0.000016619 10 6 -0.000153016 -0.000036039 0.000175103 11 6 -0.000158489 -0.000001589 0.000124026 12 1 -0.000045009 -0.000000585 0.000046122 13 1 -0.000045645 -0.000004568 0.000043234 14 1 -0.000016911 0.000001061 0.000012142 15 16 0.001299191 0.000117953 -0.001354290 16 8 0.000986145 0.000104288 -0.001021737 17 8 0.000121696 0.000193229 0.000021655 18 1 -0.000010850 -0.000001534 0.000012688 19 1 0.000000156 -0.000002274 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354290 RMS 0.000351263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473467 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.48791 # 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 0.444758 -0.381955 1.851419 2 6 0 -0.090051 0.793525 1.465290 3 6 0 -1.232246 0.869669 0.537259 4 6 0 -1.775381 -0.417644 0.026463 5 6 0 -1.121954 -1.655718 0.488549 6 6 0 -0.082583 -1.643126 1.345369 7 1 0 -1.351614 3.003873 0.551378 8 1 0 1.284140 -0.432334 2.545825 9 1 0 0.292400 1.742375 1.843966 10 6 0 -1.735959 2.064219 0.184327 11 6 0 -2.812115 -0.481385 -0.825494 12 1 0 -1.519497 -2.590169 0.089771 13 1 0 0.398475 -2.559488 1.683486 14 1 0 -3.207831 -1.410847 -1.208857 15 16 0 1.581153 0.366863 -1.016461 16 8 0 0.982872 -0.725347 -1.675705 17 8 0 2.793393 0.611023 -0.338890 18 1 0 -2.571994 2.186163 -0.488621 19 1 0 -3.333128 0.386104 -1.203336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347913 0.000000 3 C 2.471017 1.473652 0.000000 4 C 2.874153 2.525369 1.487644 0.000000 5 C 2.436077 2.831543 2.528264 1.474218 0.000000 6 C 1.457644 2.439611 2.879046 2.471211 1.347068 7 H 4.047331 2.704148 2.137586 3.487390 4.665670 8 H 1.090550 2.135108 3.473002 3.963340 3.393868 9 H 2.129800 1.090863 2.189439 3.499245 3.922320 10 C 3.676750 2.442241 1.343591 2.487190 3.782523 11 C 4.216986 3.779248 2.485645 1.343395 2.441805 12 H 3.440626 3.922340 3.500463 2.188458 1.090991 13 H 2.184490 3.395433 3.966385 3.472589 2.134568 14 H 4.874968 4.661638 3.486060 2.136441 2.700376 15 S 3.174407 3.022259 3.253010 3.601313 3.696305 16 O 3.584423 3.650203 3.513977 3.255766 3.159094 17 O 3.361479 3.406261 4.127990 4.697375 4.599207 18 H 4.601283 3.452137 2.140212 2.771229 4.221081 19 H 4.918726 4.219610 2.770778 2.141260 3.452652 6 7 8 9 10 6 C 0.000000 7 H 4.882157 0.000000 8 H 2.185187 4.767864 0.000000 9 H 3.442503 2.442323 2.491087 0.000000 10 C 4.222094 1.079536 4.574980 2.640497 0.000000 11 C 3.675953 4.021923 5.305421 4.659307 2.942439 12 H 2.130290 5.615565 4.306835 5.013094 4.660378 13 H 1.088788 5.940999 2.460247 4.306163 5.308668 14 H 4.042919 5.102325 5.935732 5.613747 4.022866 15 S 3.519419 4.244180 3.662897 3.425633 3.914862 16 O 3.332327 4.931207 4.242397 4.353675 4.316647 17 O 4.023574 4.868202 3.418774 3.507104 4.785453 18 H 4.921802 1.799882 5.561848 3.720573 1.080131 19 H 4.602143 3.722651 6.003766 4.926457 2.700486 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.573990 2.493889 0.000000 14 H 1.080490 2.434688 4.763451 0.000000 15 S 4.478481 4.425134 4.153549 5.111910 0.000000 16 O 3.896704 3.585571 3.871661 4.271984 1.409065 17 O 5.731653 5.388172 4.458450 6.392142 1.410051 18 H 2.699436 4.925001 6.005243 3.723105 4.564767 19 H 1.080165 3.717471 5.561935 1.801323 4.917870 16 17 18 19 16 O 0.000000 17 O 2.617431 0.000000 18 H 4.745854 5.593823 0.000000 19 H 4.481776 6.191293 2.080950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520800 0.7709676 0.7536296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6012898959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 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) = -0.116809913147E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305184 -0.000073461 0.000303824 2 6 -0.000240018 -0.000055483 0.000251591 3 6 -0.000208365 -0.000037920 0.000214481 4 6 -0.000246230 -0.000030798 0.000222897 5 6 -0.000382769 -0.000044841 0.000358757 6 6 -0.000390516 -0.000060890 0.000382245 7 1 -0.000010311 -0.000003134 0.000013290 8 1 -0.000025287 -0.000007200 0.000025301 9 1 -0.000015486 -0.000005534 0.000017085 10 6 -0.000148514 -0.000030292 0.000169583 11 6 -0.000150450 0.000000473 0.000119491 12 1 -0.000038949 -0.000000731 0.000038796 13 1 -0.000041244 -0.000003942 0.000038683 14 1 -0.000015538 0.000001091 0.000011191 15 16 0.001226814 0.000114080 -0.001281599 16 8 0.000906720 0.000073924 -0.000913878 17 8 0.000097154 0.000167467 0.000013982 18 1 -0.000010292 -0.000001188 0.000012025 19 1 -0.000001533 -0.000001621 0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281599 RMS 0.000325933 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006067812 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 8.79107 # 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 0.437333 -0.383516 1.858831 2 6 0 -0.095952 0.792158 1.471533 3 6 0 -1.237229 0.868765 0.542477 4 6 0 -1.781113 -0.418262 0.031813 5 6 0 -1.130817 -1.656752 0.496978 6 6 0 -0.091918 -1.644554 1.354308 7 1 0 -1.354705 3.003050 0.555358 8 1 0 1.276657 -0.434318 2.553205 9 1 0 0.287785 1.740920 1.849034 10 6 0 -1.739604 2.063559 0.188467 11 6 0 -2.815837 -0.481382 -0.822646 12 1 0 -1.530364 -2.591179 0.100200 13 1 0 0.387106 -2.561229 1.694497 14 1 0 -3.212244 -1.410657 -1.205721 15 16 0 1.591816 0.367817 -1.028388 16 8 0 0.998969 -0.724360 -1.691978 17 8 0 2.796103 0.614228 -0.338049 18 1 0 -2.574996 2.185903 -0.485194 19 1 0 -3.334418 0.386492 -1.202933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347814 0.000000 3 C 2.470860 1.473610 0.000000 4 C 2.874144 2.525407 1.487624 0.000000 5 C 2.436158 2.831583 2.528167 1.474151 0.000000 6 C 1.457693 2.439534 2.878816 2.471066 1.347024 7 H 4.047131 2.704048 2.137554 3.487305 4.665543 8 H 1.090505 2.135021 3.472848 3.963286 3.393869 9 H 2.129715 1.090830 2.189386 3.499242 3.922329 10 C 3.676595 2.442194 1.343592 2.487107 3.782396 11 C 4.216991 3.779277 2.485651 1.343405 2.441761 12 H 3.440696 3.922380 3.500392 2.188405 1.090974 13 H 2.184482 3.395330 3.966166 3.472463 2.134530 14 H 4.875029 4.661691 3.486064 2.136463 2.700386 15 S 3.198963 3.046019 3.274456 3.621961 3.719994 16 O 3.611073 3.675117 3.539974 3.285424 3.193254 17 O 3.374251 3.416172 4.136168 4.706777 4.612518 18 H 4.601140 3.452096 2.140229 2.771141 4.220938 19 H 4.918680 4.219597 2.770784 2.141257 3.452593 6 7 8 9 10 6 C 0.000000 7 H 4.881923 0.000000 8 H 2.185183 4.767700 0.000000 9 H 3.442436 2.442200 2.491061 0.000000 10 C 4.221867 1.079536 4.574846 2.640433 0.000000 11 C 3.675845 4.021823 5.305383 4.659288 2.942338 12 H 2.130262 5.615462 4.306815 5.013099 4.660274 13 H 1.088800 5.940769 2.460169 4.306069 5.308455 14 H 4.042882 5.102220 5.935739 5.613748 4.022761 15 S 3.544269 4.258484 3.683823 3.444628 3.931239 16 O 3.364023 4.948119 4.264131 4.372888 4.336860 17 O 4.038173 4.871740 3.430382 3.513463 4.790660 18 H 4.921570 1.799885 5.561714 3.720503 1.080123 19 H 4.602004 3.722529 6.003692 4.926391 2.700367 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573906 2.493868 0.000000 14 H 1.080480 2.434703 4.763444 0.000000 15 S 4.493426 4.447176 4.176690 5.125760 0.000000 16 O 3.920143 3.618624 3.900856 4.294387 1.408784 17 O 5.738386 5.402316 4.474152 6.399473 1.409820 18 H 2.699312 4.924881 6.005028 3.722968 4.578517 19 H 1.080162 3.717430 5.561825 1.801299 4.929361 16 17 18 19 16 O 0.000000 17 O 2.618136 0.000000 18 H 4.764366 5.598260 0.000000 19 H 4.500156 6.195416 2.080806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464506 0.7650585 0.7482942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1542313594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000486 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118438461727E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=9.53D-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 -0.000290438 -0.000064529 0.000291641 2 6 -0.000233510 -0.000048393 0.000246481 3 6 -0.000196874 -0.000031693 0.000203503 4 6 -0.000223692 -0.000024590 0.000202235 5 6 -0.000336949 -0.000036699 0.000312855 6 6 -0.000353953 -0.000052412 0.000344635 7 1 -0.000010548 -0.000002587 0.000013488 8 1 -0.000024644 -0.000006372 0.000025127 9 1 -0.000015978 -0.000004708 0.000018004 10 6 -0.000143036 -0.000024968 0.000163359 11 6 -0.000141826 0.000002667 0.000114424 12 1 -0.000033475 -0.000000859 0.000032368 13 1 -0.000036957 -0.000003455 0.000034362 14 1 -0.000014119 0.000001135 0.000010171 15 16 0.001160186 0.000108099 -0.001213991 16 8 0.000834442 0.000046513 -0.000819444 17 8 0.000073757 0.000144698 0.000006216 18 1 -0.000009484 -0.000000869 0.000011171 19 1 -0.000002903 -0.000000980 0.000003395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213991 RMS 0.000303192 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006814426 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.09423 # 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 0.429682 -0.384994 1.866534 2 6 0 -0.102184 0.790872 1.478188 3 6 0 -1.242333 0.867949 0.547849 4 6 0 -1.786750 -0.418785 0.037065 5 6 0 -1.139244 -1.657659 0.504902 6 6 0 -0.101039 -1.645868 1.363019 7 1 0 -1.358107 3.002301 0.559701 8 1 0 1.268756 -0.436225 2.561109 9 1 0 0.282580 1.739523 1.854821 10 6 0 -1.743388 2.062983 0.192770 11 6 0 -2.819616 -0.481311 -0.819697 12 1 0 -1.540378 -2.592019 0.109618 13 1 0 0.376136 -2.562834 1.705049 14 1 0 -3.216564 -1.410392 -1.202654 15 16 0 1.602651 0.368747 -1.040665 16 8 0 1.015012 -0.723769 -1.707766 17 8 0 2.798642 0.617281 -0.337239 18 1 0 -2.577978 2.185726 -0.481797 19 1 0 -3.336063 0.386915 -1.202065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347722 0.000000 3 C 2.470714 1.473571 0.000000 4 C 2.874137 2.525444 1.487608 0.000000 5 C 2.436236 2.831622 2.528077 1.474091 0.000000 6 C 1.457737 2.439460 2.878599 2.470932 1.346986 7 H 4.046946 2.703957 2.137522 3.487222 4.665419 8 H 1.090461 2.134938 3.472701 3.963233 3.393870 9 H 2.129636 1.090796 2.189332 3.499237 3.922335 10 C 3.676453 2.442154 1.343593 2.487026 3.782274 11 C 4.216995 3.779307 2.485660 1.343414 2.441722 12 H 3.440762 3.922414 3.500322 2.188357 1.090956 13 H 2.184475 3.395232 3.965958 3.472346 2.134495 14 H 4.875086 4.661742 3.486070 2.136482 2.700398 15 S 3.224250 3.070713 3.296440 3.642766 3.743406 16 O 3.637719 3.700347 3.566086 3.314712 3.226278 17 O 3.387203 3.426471 4.144357 4.715862 4.625094 18 H 4.601008 3.452059 2.140246 2.771054 4.220799 19 H 4.918635 4.219586 2.770794 2.141254 3.452541 6 7 8 9 10 6 C 0.000000 7 H 4.881702 0.000000 8 H 2.185177 4.767547 0.000000 9 H 3.442369 2.442090 2.491037 0.000000 10 C 4.221654 1.079536 4.574721 2.640376 0.000000 11 C 3.675744 4.021728 5.305343 4.659267 2.942242 12 H 2.130237 5.615355 4.306796 5.013099 4.660168 13 H 1.088810 5.940551 2.460097 4.305979 5.308253 14 H 4.042848 5.102118 5.935740 5.613744 4.022659 15 S 3.569164 4.273508 3.705704 3.464889 3.948135 16 O 3.394931 4.965551 4.286066 4.392754 4.357384 17 O 4.052267 4.875591 3.442506 3.520670 4.795936 18 H 4.921349 1.799888 5.561588 3.720440 1.080115 19 H 4.601873 3.722415 6.003615 4.926325 2.700256 11 12 13 14 15 11 C 0.000000 12 H 2.637264 0.000000 13 H 4.573828 2.493848 0.000000 14 H 1.080470 2.434728 4.763439 0.000000 15 S 4.508644 4.468547 4.199697 5.139689 0.000000 16 O 3.943580 3.650103 3.929075 4.316575 1.408522 17 O 5.744954 5.415383 4.489165 6.406489 1.409600 18 H 2.699195 4.924757 6.004823 3.722833 4.592538 19 H 1.080157 3.717397 5.561722 1.801275 4.941384 16 17 18 19 16 O 0.000000 17 O 2.618797 0.000000 18 H 4.783068 5.602585 0.000000 19 H 4.518983 6.199645 2.080673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408979 0.7592149 0.7429150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7109552968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119944638283E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-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 -0.000276885 -0.000056222 0.000280967 2 6 -0.000229145 -0.000041631 0.000243850 3 6 -0.000186820 -0.000025874 0.000194473 4 6 -0.000203316 -0.000018846 0.000184075 5 6 -0.000295230 -0.000029423 0.000271918 6 6 -0.000319781 -0.000044484 0.000309849 7 1 -0.000010690 -0.000002095 0.000013573 8 1 -0.000024076 -0.000005595 0.000024972 9 1 -0.000016693 -0.000003880 0.000019182 10 6 -0.000137034 -0.000020039 0.000156853 11 6 -0.000133061 0.000004891 0.000109229 12 1 -0.000028496 -0.000000941 0.000026708 13 1 -0.000032864 -0.000003068 0.000030336 14 1 -0.000012704 0.000001195 0.000009148 15 16 0.001098568 0.000100189 -0.001150852 16 8 0.000769264 0.000022117 -0.000737355 17 8 0.000051503 0.000124654 -0.000001495 18 1 -0.000008504 -0.000000579 0.000010238 19 1 -0.000004035 -0.000000367 0.000004332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150852 RMS 0.000282805 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007699614 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.39738 # 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 0.421807 -0.386372 1.874542 2 6 0 -0.108789 0.789678 1.485318 3 6 0 -1.247564 0.867233 0.553395 4 6 0 -1.792273 -0.419206 0.042218 5 6 0 -1.147193 -1.658432 0.512296 6 6 0 -0.109894 -1.647053 1.371459 7 1 0 -1.361806 3.001639 0.564396 8 1 0 1.260429 -0.438035 2.569562 9 1 0 0.276691 1.738198 1.861450 10 6 0 -1.747285 2.062499 0.197218 11 6 0 -2.823426 -0.481163 -0.816660 12 1 0 -1.549477 -2.592688 0.117986 13 1 0 0.365651 -2.564288 1.715065 14 1 0 -3.220743 -1.410042 -1.199694 15 16 0 1.613632 0.369621 -1.053275 16 8 0 1.030981 -0.723588 -1.723093 17 8 0 2.800978 0.620181 -0.336468 18 1 0 -2.580879 2.185641 -0.478494 19 1 0 -3.338052 0.387385 -1.200735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.470578 1.473534 0.000000 4 C 2.874133 2.525482 1.487594 0.000000 5 C 2.436310 2.831660 2.527992 1.474036 0.000000 6 C 1.457777 2.439390 2.878395 2.470807 1.346952 7 H 4.046774 2.703871 2.137490 3.487142 4.665301 8 H 1.090417 2.134859 3.472561 3.963182 3.393870 9 H 2.129561 1.090761 2.189278 3.499230 3.922340 10 C 3.676322 2.442119 1.343594 2.486948 3.782157 11 C 4.217000 3.779337 2.485671 1.343423 2.441689 12 H 3.440825 3.922446 3.500255 2.188312 1.090939 13 H 2.184469 3.395139 3.965763 3.472236 2.134461 14 H 4.875140 4.661793 3.486077 2.136498 2.700411 15 S 3.250244 3.096391 3.318953 3.663679 3.766453 16 O 3.664395 3.725983 3.592336 3.343611 3.258119 17 O 3.400320 3.437205 4.152539 4.724583 4.636867 18 H 4.600886 3.452027 2.140262 2.770969 4.220665 19 H 4.918594 4.219580 2.770806 2.141250 3.452493 6 7 8 9 10 6 C 0.000000 7 H 4.881493 0.000000 8 H 2.185169 4.767406 0.000000 9 H 3.442305 2.441988 2.491014 0.000000 10 C 4.221454 1.079536 4.574607 2.640325 0.000000 11 C 3.675652 4.021636 5.305302 4.659244 2.942149 12 H 2.130216 5.615247 4.306777 5.013096 4.660061 13 H 1.088819 5.940344 2.460030 4.305895 5.308061 14 H 4.042818 5.102018 5.935738 5.613738 4.022559 15 S 3.594003 4.289243 3.728540 3.486551 3.965518 16 O 3.425002 4.983508 4.308257 4.413422 4.378201 17 O 4.065777 4.879720 3.455160 3.528857 4.801229 18 H 4.921141 1.799892 5.561471 3.720382 1.080106 19 H 4.601752 3.722306 6.003539 4.926260 2.700151 11 12 13 14 15 11 C 0.000000 12 H 2.637242 0.000000 13 H 4.573756 2.493829 0.000000 14 H 1.080459 2.434760 4.763436 0.000000 15 S 4.524081 4.489141 4.222438 5.153622 0.000000 16 O 3.966969 3.679928 3.956232 4.338469 1.408278 17 O 5.751301 5.427294 4.503382 6.413118 1.409391 18 H 2.699079 4.924632 6.004628 3.722699 4.606758 19 H 1.080152 3.717372 5.561625 1.801251 4.953911 16 17 18 19 16 O 0.000000 17 O 2.619415 0.000000 18 H 4.801892 5.606712 0.000000 19 H 4.538234 6.203937 2.080545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3354112 0.7534427 0.7375123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2718382060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121342214857E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-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 -0.000264548 -0.000048577 0.000271620 2 6 -0.000226174 -0.000035245 0.000242714 3 6 -0.000177833 -0.000020458 0.000186880 4 6 -0.000184778 -0.000013547 0.000168019 5 6 -0.000257194 -0.000022894 0.000235343 6 6 -0.000288130 -0.000037070 0.000277997 7 1 -0.000010772 -0.000001661 0.000013575 8 1 -0.000023606 -0.000004883 0.000024831 9 1 -0.000017544 -0.000003113 0.000020447 10 6 -0.000130821 -0.000015491 0.000150344 11 6 -0.000124470 0.000007077 0.000104167 12 1 -0.000023940 -0.000000941 0.000021718 13 1 -0.000029020 -0.000002737 0.000026638 14 1 -0.000011336 0.000001278 0.000008172 15 16 0.001041261 0.000090587 -0.001091429 16 8 0.000710933 0.000000720 -0.000666396 17 8 0.000030359 0.000107077 -0.000009069 18 1 -0.000007410 -0.000000319 0.000009313 19 1 -0.000004979 0.000000197 0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091429 RMS 0.000264505 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008707881 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 9.70053 # 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 0.413713 -0.387637 1.882866 2 6 0 -0.115794 0.788589 1.492965 3 6 0 -1.252921 0.866623 0.559127 4 6 0 -1.797666 -0.419517 0.047270 5 6 0 -1.154624 -1.659062 0.519136 6 6 0 -0.118437 -1.648098 1.379597 7 1 0 -1.365789 3.001074 0.569433 8 1 0 1.251668 -0.439730 2.578589 9 1 0 0.270045 1.736957 1.869011 10 6 0 -1.751276 2.062117 0.201795 11 6 0 -2.827246 -0.480930 -0.813544 12 1 0 -1.557607 -2.593183 0.125265 13 1 0 0.355724 -2.565579 1.724484 14 1 0 -3.224743 -1.409601 -1.196865 15 16 0 1.624730 0.370411 -1.066186 16 8 0 1.046863 -0.723823 -1.737994 17 8 0 2.803080 0.622933 -0.335745 18 1 0 -2.583648 2.185656 -0.475334 19 1 0 -3.340377 0.387911 -1.198941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.470450 1.473500 0.000000 4 C 2.874130 2.525520 1.487583 0.000000 5 C 2.436383 2.831697 2.527914 1.473986 0.000000 6 C 1.457815 2.439324 2.878202 2.470692 1.346921 7 H 4.046615 2.703791 2.137457 3.487064 4.665189 8 H 1.090373 2.134783 3.472428 3.963133 3.393870 9 H 2.129491 1.090726 2.189224 3.499222 3.922345 10 C 3.676203 2.442089 1.343596 2.486873 3.782047 11 C 4.217007 3.779370 2.485684 1.343431 2.441659 12 H 3.440885 3.922475 3.500190 2.188272 1.090922 13 H 2.184463 3.395051 3.965578 3.472134 2.134428 14 H 4.875194 4.661844 3.486085 2.136513 2.700423 15 S 3.276905 3.123068 3.341967 3.684640 3.789039 16 O 3.691142 3.752101 3.618742 3.372109 3.288747 17 O 3.413585 3.448398 4.160688 4.732893 4.647768 18 H 4.600773 3.452000 2.140278 2.770887 4.220538 19 H 4.918556 4.219578 2.770820 2.141247 3.452449 6 7 8 9 10 6 C 0.000000 7 H 4.881296 0.000000 8 H 2.185159 4.767276 0.000000 9 H 3.442244 2.441894 2.490994 0.000000 10 C 4.221265 1.079536 4.574502 2.640280 0.000000 11 C 3.675568 4.021546 5.305262 4.659221 2.942059 12 H 2.130198 5.615139 4.306760 5.013090 4.659955 13 H 1.088828 5.940148 2.459968 4.305815 5.307881 14 H 4.042793 5.101918 5.935736 5.613730 4.022459 15 S 3.618683 4.305675 3.752318 3.509701 3.983348 16 O 3.454213 5.001996 4.330768 4.435017 4.399299 17 O 4.078633 4.884093 3.468354 3.538116 4.806491 18 H 4.920946 1.799896 5.561362 3.720329 1.080096 19 H 4.601640 3.722199 6.003466 4.926196 2.700050 11 12 13 14 15 11 C 0.000000 12 H 2.637226 0.000000 13 H 4.573691 2.493811 0.000000 14 H 1.080448 2.434798 4.763434 0.000000 15 S 4.539681 4.508848 4.244791 5.167486 0.000000 16 O 3.990280 3.708032 3.982272 4.360015 1.408051 17 O 5.757377 5.437971 4.516714 6.419297 1.409191 18 H 2.698964 4.924509 6.004443 3.722564 4.621111 19 H 1.080147 3.717353 5.561535 1.801228 4.966913 16 17 18 19 16 O 0.000000 17 O 2.619991 0.000000 18 H 4.820788 5.610564 0.000000 19 H 4.557895 6.208253 2.080417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299828 0.7477487 0.7321058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8373182335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122643483153E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 -0.000253323 -0.000041621 0.000263274 2 6 -0.000223963 -0.000029288 0.000242252 3 6 -0.000169616 -0.000015445 0.000180300 4 6 -0.000167828 -0.000008688 0.000153746 5 6 -0.000222520 -0.000017011 0.000202636 6 6 -0.000259003 -0.000030111 0.000249048 7 1 -0.000010819 -0.000001289 0.000013508 8 1 -0.000023237 -0.000004250 0.000024671 9 1 -0.000018464 -0.000002468 0.000021663 10 6 -0.000124614 -0.000011312 0.000144001 11 6 -0.000116265 0.000009179 0.000099377 12 1 -0.000019753 -0.000000816 0.000017338 13 1 -0.000025454 -0.000002418 0.000023276 14 1 -0.000010037 0.000001392 0.000007269 15 16 0.000987451 0.000079557 -0.001034920 16 8 0.000659040 -0.000017765 -0.000605294 17 8 0.000010420 0.000091752 -0.000016410 18 1 -0.000006242 -0.000000090 0.000008463 19 1 -0.000005772 0.000000691 0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034920 RMS 0.000248004 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009806602 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.00367 # 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 0.405408 -0.388775 1.891508 2 6 0 -0.123212 0.787614 1.501154 3 6 0 -1.258398 0.866129 0.565048 4 6 0 -1.802911 -0.419712 0.052216 5 6 0 -1.161501 -1.659545 0.525403 6 6 0 -0.126630 -1.648992 1.387408 7 1 0 -1.370043 3.000613 0.574802 8 1 0 1.242472 -0.441298 2.588204 9 1 0 0.262601 1.735812 1.877557 10 6 0 -1.755341 2.061844 0.206486 11 6 0 -2.831061 -0.480605 -0.810355 12 1 0 -1.564718 -2.593502 0.131429 13 1 0 0.346410 -2.566695 1.733265 14 1 0 -3.228537 -1.409063 -1.194183 15 16 0 1.635910 0.371087 -1.079357 16 8 0 1.062655 -0.724475 -1.752512 17 8 0 2.804921 0.625544 -0.335077 18 1 0 -2.586248 2.185779 -0.472352 19 1 0 -3.343034 0.388499 -1.196680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.470330 1.473468 0.000000 4 C 2.874130 2.525559 1.487574 0.000000 5 C 2.436453 2.831735 2.527843 1.473940 0.000000 6 C 1.457850 2.439263 2.878022 2.470584 1.346894 7 H 4.046466 2.703715 2.137424 3.486989 4.665083 8 H 1.090330 2.134712 3.472301 3.963087 3.393871 9 H 2.129427 1.090692 2.189170 3.499213 3.922351 10 C 3.676094 2.442063 1.343597 2.486802 3.781942 11 C 4.217016 3.779405 2.485698 1.343439 2.441634 12 H 3.440944 3.922504 3.500129 2.188235 1.090905 13 H 2.184458 3.394969 3.965403 3.472038 2.134397 14 H 4.875247 4.661897 3.486093 2.136525 2.700436 15 S 3.304174 3.150721 3.365436 3.705579 3.811067 16 O 3.718004 3.778762 3.645325 3.400205 3.318151 17 O 3.426980 3.460054 4.168773 4.740746 4.657742 18 H 4.600671 3.451976 2.140295 2.770807 4.220419 19 H 4.918524 4.219580 2.770834 2.141243 3.452410 6 7 8 9 10 6 C 0.000000 7 H 4.881109 0.000000 8 H 2.185149 4.767155 0.000000 9 H 3.442186 2.441806 2.490978 0.000000 10 C 4.221088 1.079536 4.574405 2.640239 0.000000 11 C 3.675492 4.021457 5.305225 4.659197 2.941970 12 H 2.130183 5.615033 4.306743 5.013084 4.659851 13 H 1.088836 5.939963 2.459911 4.305742 5.307710 14 H 4.042773 5.101819 5.935735 5.613722 4.022360 15 S 3.643103 4.322777 3.777005 3.534372 4.001579 16 O 3.482561 5.021025 4.353658 4.457633 4.420673 17 O 4.090777 4.888676 3.482093 3.548497 4.811676 18 H 4.920762 1.799900 5.561262 3.720280 1.080087 19 H 4.601536 3.722094 6.003396 4.926133 2.699950 11 12 13 14 15 11 C 0.000000 12 H 2.637217 0.000000 13 H 4.573631 2.493794 0.000000 14 H 1.080438 2.434838 4.763435 0.000000 15 S 4.555389 4.527562 4.266640 5.181213 0.000000 16 O 4.013497 3.734379 4.007172 4.381179 1.407841 17 O 5.763137 5.447351 4.529096 6.424975 1.409002 18 H 2.698849 4.924388 6.004269 3.722428 4.635535 19 H 1.080141 3.717339 5.561452 1.801206 4.980356 16 17 18 19 16 O 0.000000 17 O 2.620527 0.000000 18 H 4.839720 5.614079 0.000000 19 H 4.577964 6.212559 2.080287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3246095 0.7421406 0.7267134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4078591059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123859102167E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.90D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000243015 -0.000035378 0.000255526 2 6 -0.000221986 -0.000023802 0.000241774 3 6 -0.000161929 -0.000010836 0.000174387 4 6 -0.000152283 -0.000004268 0.000140982 5 6 -0.000190971 -0.000011693 0.000173415 6 6 -0.000232295 -0.000023547 0.000222831 7 1 -0.000010843 -0.000000981 0.000013379 8 1 -0.000022957 -0.000003703 0.000024451 9 1 -0.000019399 -0.000001994 0.000022724 10 6 -0.000118545 -0.000007487 0.000137906 11 6 -0.000108575 0.000011161 0.000094923 12 1 -0.000015897 -0.000000530 0.000013522 13 1 -0.000022182 -0.000002075 0.000020241 14 1 -0.000008825 0.000001542 0.000006457 15 16 0.000936310 0.000067377 -0.000980435 16 8 0.000613068 -0.000033463 -0.000552758 17 8 -0.000008211 0.000078473 -0.000023459 18 1 -0.000005038 0.000000108 0.000007734 19 1 -0.000006426 0.000001094 0.000006401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980435 RMS 0.000232996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010966468 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.30682 # 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 0.396902 -0.389779 1.900464 2 6 0 -0.131043 0.786761 1.509888 3 6 0 -1.263988 0.865754 0.571155 4 6 0 -1.807994 -0.419786 0.057051 5 6 0 -1.167801 -1.659874 0.531085 6 6 0 -0.134446 -1.649728 1.394874 7 1 0 -1.374556 3.000263 0.580492 8 1 0 1.232845 -0.442728 2.598406 9 1 0 0.254341 1.734769 1.887105 10 6 0 -1.759464 2.061685 0.211281 11 6 0 -2.834858 -0.480186 -0.807097 12 1 0 -1.570782 -2.593642 0.136465 13 1 0 0.337748 -2.567630 1.741384 14 1 0 -3.232110 -1.408426 -1.191654 15 16 0 1.647135 0.371619 -1.092738 16 8 0 1.078365 -0.725537 -1.766697 17 8 0 2.806474 0.628024 -0.334471 18 1 0 -2.588656 2.186015 -0.469564 19 1 0 -3.346017 0.389153 -1.193952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470219 1.473439 0.000000 4 C 2.874133 2.525599 1.487568 0.000000 5 C 2.436522 2.831774 2.527777 1.473898 0.000000 6 C 1.457884 2.439205 2.877852 2.470484 1.346870 7 H 4.046328 2.703644 2.137391 3.486917 4.664983 8 H 1.090287 2.134644 3.472181 3.963043 3.393871 9 H 2.129368 1.090658 2.189117 3.499204 3.922357 10 C 3.675994 2.442041 1.343599 2.486733 3.781845 11 C 4.217028 3.779442 2.485712 1.343447 2.441613 12 H 3.441000 3.922532 3.500071 2.188202 1.090890 13 H 2.184454 3.394892 3.965239 3.471948 2.134367 14 H 4.875301 4.661951 3.486100 2.136535 2.700449 15 S 3.331976 3.179296 3.389299 3.726426 3.832445 16 O 3.745022 3.806011 3.672108 3.427916 3.346349 17 O 3.440478 3.472156 4.176761 4.748106 4.666747 18 H 4.600576 3.451956 2.140311 2.770731 4.220307 19 H 4.918495 4.219585 2.770848 2.141240 3.452375 6 7 8 9 10 6 C 0.000000 7 H 4.880933 0.000000 8 H 2.185137 4.767043 0.000000 9 H 3.442132 2.441723 2.490966 0.000000 10 C 4.220921 1.079536 4.574316 2.640203 0.000000 11 C 3.675422 4.021369 5.305191 4.659173 2.941883 12 H 2.130171 5.614930 4.306728 5.013079 4.659750 13 H 1.088843 5.939788 2.459857 4.305675 5.307549 14 H 4.042756 5.101720 5.935735 5.613713 4.022261 15 S 3.667164 4.340516 3.802545 3.560550 4.020163 16 O 3.510067 5.040605 4.376982 4.481338 4.442329 17 O 4.102170 4.893433 3.496368 3.560009 4.816744 18 H 4.920590 1.799905 5.561169 3.720234 1.080077 19 H 4.601440 3.721990 6.003331 4.926071 2.699851 11 12 13 14 15 11 C 0.000000 12 H 2.637213 0.000000 13 H 4.573577 2.493778 0.000000 14 H 1.080427 2.434882 4.763439 0.000000 15 S 4.571151 4.545185 4.287882 5.194745 0.000000 16 O 4.036625 3.758965 4.030937 4.401954 1.407648 17 O 5.768546 5.455390 4.540483 6.430116 1.408822 18 H 2.698734 4.924272 6.004104 3.722291 4.649978 19 H 1.080135 3.717329 5.561375 1.801185 4.994209 16 17 18 19 16 O 0.000000 17 O 2.621023 0.000000 18 H 4.858676 5.617207 0.000000 19 H 4.598448 6.216826 2.080155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192922 0.7366253 0.7213505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9839046297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.124998002413E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.68D-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 -0.000233359 -0.000029846 0.000247941 2 6 -0.000219802 -0.000018819 0.000240726 3 6 -0.000154583 -0.000006631 0.000168842 4 6 -0.000138006 -0.000000294 0.000129506 5 6 -0.000162361 -0.000006870 0.000147356 6 6 -0.000207854 -0.000017332 0.000199114 7 1 -0.000010850 -0.000000738 0.000013190 8 1 -0.000022744 -0.000003248 0.000024124 9 1 -0.000020299 -0.000001721 0.000023542 10 6 -0.000112689 -0.000004004 0.000132083 11 6 -0.000101452 0.000013000 0.000090793 12 1 -0.000012349 -0.000000058 0.000010238 13 1 -0.000019200 -0.000001680 0.000017512 14 1 -0.000007711 0.000001731 0.000005744 15 16 0.000887012 0.000054332 -0.000927078 16 8 0.000572429 -0.000046539 -0.000507539 17 8 -0.000025406 0.000067051 -0.000030182 18 1 -0.000003824 0.000000278 0.000007148 19 1 -0.000006952 0.000001388 0.000006941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927078 RMS 0.000219174 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012162627 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.60996 # 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 0.388213 -0.390642 1.909717 2 6 0 -0.139277 0.786033 1.519151 3 6 0 -1.269678 0.865504 0.577441 4 6 0 -1.812904 -0.419734 0.061773 5 6 0 -1.173509 -1.660046 0.536181 6 6 0 -0.141866 -1.650301 1.401985 7 1 0 -1.379314 3.000028 0.586492 8 1 0 1.222801 -0.444013 2.609180 9 1 0 0.245270 1.733836 1.897642 10 6 0 -1.763636 2.061646 0.216174 11 6 0 -2.838631 -0.479668 -0.803768 12 1 0 -1.575785 -2.593600 0.140380 13 1 0 0.329760 -2.568377 1.748829 14 1 0 -3.235455 -1.407686 -1.189273 15 16 0 1.658364 0.371982 -1.106273 16 8 0 1.094011 -0.726997 -1.780607 17 8 0 2.807722 0.630387 -0.333934 18 1 0 -2.590860 2.186367 -0.466974 19 1 0 -3.349325 0.389877 -1.190758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347350 0.000000 3 C 2.470115 1.473412 0.000000 4 C 2.874137 2.525640 1.487564 0.000000 5 C 2.436588 2.831814 2.527717 1.473860 0.000000 6 C 1.457915 2.439151 2.877692 2.470391 1.346848 7 H 4.046199 2.703576 2.137357 3.486848 4.664888 8 H 1.090245 2.134580 3.472068 3.963002 3.393872 9 H 2.129315 1.090624 2.189064 3.499194 3.922365 10 C 3.675902 2.442024 1.343601 2.486668 3.781752 11 C 4.217042 3.779479 2.485726 1.343453 2.441595 12 H 3.441056 3.922561 3.500018 2.188172 1.090875 13 H 2.184452 3.394821 3.965084 3.471863 2.134338 14 H 4.875355 4.662004 3.486108 2.136543 2.700463 15 S 3.360219 3.208707 3.413486 3.747112 3.853089 16 O 3.772238 3.833883 3.699118 3.455276 3.373386 17 O 3.454054 3.484673 4.184624 4.754947 4.674760 18 H 4.600490 3.451940 2.140327 2.770659 4.220201 19 H 4.918469 4.219592 2.770862 2.141236 3.452344 6 7 8 9 10 6 C 0.000000 7 H 4.880765 0.000000 8 H 2.185125 4.766937 0.000000 9 H 3.442082 2.441645 2.490959 0.000000 10 C 4.220762 1.079537 4.574233 2.640170 0.000000 11 C 3.675359 4.021283 5.305159 4.659148 2.941797 12 H 2.130161 5.614828 4.306714 5.013074 4.659651 13 H 1.088850 5.939621 2.459807 4.305615 5.307396 14 H 4.042744 5.101622 5.935736 5.613702 4.022163 15 S 3.690774 4.358850 3.828858 3.588173 4.039049 16 O 3.536774 5.060753 4.400784 4.506171 4.464282 17 O 4.112787 4.898332 3.511158 3.572630 4.821663 18 H 4.920427 1.799911 5.561082 3.720192 1.080068 19 H 4.601351 3.721888 6.003269 4.926008 2.699756 11 12 13 14 15 11 C 0.000000 12 H 2.637215 0.000000 13 H 4.573528 2.493762 0.000000 14 H 1.080417 2.434928 4.763445 0.000000 15 S 4.586914 4.561638 4.308422 5.208030 0.000000 16 O 4.059687 3.781826 4.053600 4.422362 1.407472 17 O 5.773583 5.462069 4.550855 6.434697 1.408653 18 H 2.698622 4.924159 6.003948 3.722154 4.664397 19 H 1.080128 3.717325 5.561304 1.801166 5.008434 16 17 18 19 16 O 0.000000 17 O 2.621480 0.000000 18 H 4.877663 5.619916 0.000000 19 H 4.619369 6.221030 2.080026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3140358 0.7312090 0.7160294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5658341553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126067375354E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 -0.000224074 -0.000025017 0.000240114 2 6 -0.000217051 -0.000014351 0.000238667 3 6 -0.000147426 -0.000002831 0.000163415 4 6 -0.000124891 0.000003239 0.000119119 5 6 -0.000136543 -0.000002486 0.000124189 6 6 -0.000185486 -0.000011434 0.000177626 7 1 -0.000010841 -0.000000559 0.000012940 8 1 -0.000022559 -0.000002884 0.000023645 9 1 -0.000021120 -0.000001660 0.000024061 10 6 -0.000107082 -0.000000848 0.000126516 11 6 -0.000094902 0.000014676 0.000086956 12 1 -0.000009094 0.000000608 0.000007455 13 1 -0.000016499 -0.000001220 0.000015063 14 1 -0.000006703 0.000001955 0.000005130 15 16 0.000838753 0.000040724 -0.000874010 16 8 0.000536504 -0.000057200 -0.000468477 17 8 -0.000041004 0.000057302 -0.000036548 18 1 -0.000002634 0.000000422 0.000006716 19 1 -0.000007348 0.000001565 0.000007424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874010 RMS 0.000206246 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013378637 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 10.91311 # 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 0.379357 -0.391362 1.919244 2 6 0 -0.147892 0.785432 1.528915 3 6 0 -1.275460 0.865380 0.583892 4 6 0 -1.817639 -0.419556 0.066380 5 6 0 -1.178623 -1.660057 0.540697 6 6 0 -0.148880 -1.650706 1.408735 7 1 0 -1.384307 2.999913 0.592790 8 1 0 1.212364 -0.445151 2.620494 9 1 0 0.235412 1.733012 1.909129 10 6 0 -1.767848 2.061728 0.221161 11 6 0 -2.842379 -0.479050 -0.800367 12 1 0 -1.579737 -2.593373 0.143200 13 1 0 0.322456 -2.568931 1.755601 14 1 0 -3.238577 -1.406841 -1.187033 15 16 0 1.669558 0.372150 -1.119898 16 8 0 1.109629 -0.728841 -1.794304 17 8 0 2.808651 0.632650 -0.333474 18 1 0 -2.592860 2.186839 -0.464571 19 1 0 -3.352953 0.390671 -1.187102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470018 1.473387 0.000000 4 C 2.874142 2.525680 1.487561 0.000000 5 C 2.436654 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877540 2.470304 1.346828 7 H 4.046077 2.703512 2.137324 3.486782 4.664798 8 H 1.090204 2.134520 3.471961 3.962963 3.393873 9 H 2.129269 1.090592 2.189012 3.499184 3.922374 10 C 3.675817 2.442009 1.343603 2.486606 3.781663 11 C 4.217056 3.779515 2.485740 1.343460 2.441581 12 H 3.441110 3.922590 3.499967 2.188146 1.090860 13 H 2.184451 3.394756 3.964938 3.471784 2.134311 14 H 4.875408 4.662057 3.486115 2.136549 2.700478 15 S 3.388798 3.238848 3.437922 3.767572 3.872928 16 O 3.799688 3.862404 3.726393 3.482341 3.399336 17 O 3.467680 3.497567 4.192336 4.761258 4.681776 18 H 4.600410 3.451926 2.140344 2.770591 4.220100 19 H 4.918445 4.219597 2.770874 2.141232 3.452316 6 7 8 9 10 6 C 0.000000 7 H 4.880605 0.000000 8 H 2.185111 4.766838 0.000000 9 H 3.442038 2.441573 2.490957 0.000000 10 C 4.220611 1.079538 4.574157 2.640141 0.000000 11 C 3.675302 4.021199 5.305128 4.659119 2.941716 12 H 2.130153 5.614728 4.306702 5.013071 4.659553 13 H 1.088858 5.939460 2.459760 4.305561 5.307248 14 H 4.042735 5.101526 5.935739 5.613689 4.022068 15 S 3.713846 4.377731 3.855845 3.617143 4.058187 16 O 3.562744 5.081490 4.425097 4.532151 4.486563 17 O 4.122620 4.903345 3.526431 3.586310 4.826409 18 H 4.920271 1.799917 5.561001 3.720153 1.080058 19 H 4.601268 3.721791 6.003208 4.925941 2.699665 11 12 13 14 15 11 C 0.000000 12 H 2.637223 0.000000 13 H 4.573484 2.493747 0.000000 14 H 1.080407 2.434980 4.763455 0.000000 15 S 4.602632 4.576862 4.328179 5.221025 0.000000 16 O 4.082729 3.803037 4.075218 4.442449 1.407311 17 O 5.778236 5.467393 4.560210 6.438715 1.408494 18 H 2.698515 4.924047 6.003797 3.722021 4.678756 19 H 1.080122 3.717327 5.561239 1.801148 5.022995 16 17 18 19 16 O 0.000000 17 O 2.621900 0.000000 18 H 4.896714 5.622189 0.000000 19 H 4.640758 6.225158 2.079907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088486 0.7258957 0.7107595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1539262190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000476 -0.000003 0.000500 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127072761921E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214885 -0.000020862 0.000231698 2 6 -0.000213456 -0.000010394 0.000235278 3 6 -0.000140348 0.000000558 0.000157911 4 6 -0.000112845 0.000006336 0.000109652 5 6 -0.000113378 0.000001507 0.000103662 6 6 -0.000164996 -0.000005842 0.000158086 7 1 -0.000010808 -0.000000438 0.000012629 8 1 -0.000022371 -0.000002606 0.000022987 9 1 -0.000021819 -0.000001801 0.000024250 10 6 -0.000101737 0.000002000 0.000121174 11 6 -0.000088906 0.000016179 0.000083351 12 1 -0.000006131 0.000001456 0.000005142 13 1 -0.000014064 -0.000000690 0.000012870 14 1 -0.000005800 0.000002209 0.000004611 15 16 0.000790823 0.000026787 -0.000820565 16 8 0.000504704 -0.000065610 -0.000434479 17 8 -0.000054867 0.000049048 -0.000042541 18 1 -0.000001499 0.000000545 0.000006429 19 1 -0.000007618 0.000001619 0.000007856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820565 RMS 0.000193955 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014612672 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.21626 # 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 0.370359 -0.391938 1.929012 2 6 0 -0.156862 0.784959 1.539138 3 6 0 -1.281322 0.865385 0.590495 4 6 0 -1.822198 -0.419248 0.070875 5 6 0 -1.183151 -1.659903 0.544648 6 6 0 -0.155486 -1.650941 1.415122 7 1 0 -1.389523 2.999917 0.599375 8 1 0 1.201565 -0.446143 2.632302 9 1 0 0.224807 1.732297 1.921505 10 6 0 -1.772099 2.061934 0.226241 11 6 0 -2.846107 -0.478331 -0.796892 12 1 0 -1.582663 -2.592957 0.144964 13 1 0 0.315832 -2.569289 1.761709 14 1 0 -3.241488 -1.405892 -1.184918 15 16 0 1.680677 0.372100 -1.133550 16 8 0 1.125264 -0.731052 -1.807857 17 8 0 2.809255 0.634832 -0.333102 18 1 0 -2.594669 2.187435 -0.462332 19 1 0 -3.356897 0.391536 -1.182993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469927 1.473365 0.000000 4 C 2.874148 2.525719 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439055 2.877397 2.470222 1.346811 7 H 4.045961 2.703452 2.137291 3.486719 4.664709 8 H 1.090164 2.134465 3.471860 3.962925 3.393874 9 H 2.129228 1.090562 2.188961 3.499173 3.922385 10 C 3.675737 2.441999 1.343604 2.486547 3.781576 11 C 4.217069 3.779547 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499919 2.188122 1.090847 13 H 2.184450 3.394695 3.964799 3.471710 2.134285 14 H 4.875459 4.662105 3.486121 2.136555 2.700495 15 S 3.417598 3.269597 3.462528 3.787744 3.891901 16 O 3.827411 3.891595 3.753980 3.509186 3.424299 17 O 3.481326 3.510793 4.199882 4.767036 4.687809 18 H 4.600335 3.451917 2.140360 2.770527 4.220000 19 H 4.918419 4.219598 2.770885 2.141228 3.452292 6 7 8 9 10 6 C 0.000000 7 H 4.880448 0.000000 8 H 2.185098 4.766745 0.000000 9 H 3.441997 2.441506 2.490961 0.000000 10 C 4.220465 1.079540 4.574086 2.640117 0.000000 11 C 3.675250 4.021121 5.305097 4.659085 2.941639 12 H 2.130148 5.614627 4.306691 5.013070 4.659454 13 H 1.088865 5.939303 2.459716 4.305515 5.307104 14 H 4.042730 5.101434 5.935739 5.613670 4.021976 15 S 3.736298 4.397110 3.883389 3.647335 4.077528 16 O 3.588051 5.102847 4.449944 4.559282 4.509217 17 O 4.131674 4.908449 3.542145 3.600979 4.830972 18 H 4.920120 1.799924 5.560925 3.720118 1.080048 19 H 4.601190 3.721699 6.003146 4.925866 2.699584 11 12 13 14 15 11 C 0.000000 12 H 2.637238 0.000000 13 H 4.573445 2.493734 0.000000 14 H 1.080397 2.435038 4.763469 0.000000 15 S 4.618262 4.590811 4.347080 5.233698 0.000000 16 O 4.105814 3.822704 4.095864 4.462285 1.407167 17 O 5.782504 5.471390 4.568564 6.442176 1.408345 18 H 2.698418 4.923933 6.003649 3.721895 4.693033 19 H 1.080116 3.717335 5.561178 1.801130 5.037854 16 17 18 19 16 O 0.000000 17 O 2.622283 0.000000 18 H 4.915883 5.624026 0.000000 19 H 4.662663 6.229200 2.079807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037418 0.7206873 0.7055472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7483436232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018240647E-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=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=7.91D-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 -0.000205557 -0.000017334 0.000222441 2 6 -0.000208826 -0.000006930 0.000230368 3 6 -0.000133277 0.000003544 0.000152185 4 6 -0.000101796 0.000009008 0.000100959 5 6 -0.000092733 0.000005144 0.000085545 6 6 -0.000146192 -0.000000561 0.000140235 7 1 -0.000010748 -0.000000367 0.000012259 8 1 -0.000022144 -0.000002407 0.000022133 9 1 -0.000022362 -0.000002123 0.000024098 10 6 -0.000096650 0.000004558 0.000116012 11 6 -0.000083418 0.000017498 0.000079919 12 1 -0.000003460 0.000002462 0.000003265 13 1 -0.000011876 -0.000000097 0.000010905 14 1 -0.000005002 0.000002488 0.000004177 15 16 0.000742636 0.000012752 -0.000766310 16 8 0.000476477 -0.000071944 -0.000404558 17 8 -0.000066862 0.000042105 -0.000048140 18 1 -0.000000448 0.000000649 0.000006273 19 1 -0.000007763 0.000001553 0.000008234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766310 RMS 0.000182092 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015869718 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.51941 # 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 0.361241 -0.392371 1.938984 2 6 0 -0.166156 0.784610 1.549774 3 6 0 -1.287258 0.865519 0.597237 4 6 0 -1.826588 -0.418809 0.075260 5 6 0 -1.187111 -1.659581 0.548056 6 6 0 -0.161685 -1.651004 1.421146 7 1 0 -1.394954 3.000043 0.606238 8 1 0 1.190440 -0.446993 2.644546 9 1 0 0.213503 1.731687 1.934698 10 6 0 -1.776392 2.062265 0.231419 11 6 0 -2.849821 -0.477511 -0.793336 12 1 0 -1.584601 -2.592347 0.145726 13 1 0 0.309879 -2.569449 1.767166 14 1 0 -3.244207 -1.404836 -1.182909 15 16 0 1.691679 0.371813 -1.147161 16 8 0 1.140976 -0.733616 -1.821333 17 8 0 2.809534 0.636954 -0.332827 18 1 0 -2.596308 2.188157 -0.460225 19 1 0 -3.361156 0.392472 -1.178440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.469843 1.473345 0.000000 4 C 2.874154 2.525756 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458000 2.439012 2.877261 2.470145 1.346796 7 H 4.045850 2.703396 2.137258 3.486659 4.664620 8 H 1.090125 2.134414 3.471765 3.962888 3.393875 9 H 2.129194 1.090533 2.188912 3.499159 3.922397 10 C 3.675662 2.441992 1.343606 2.486491 3.781488 11 C 4.217078 3.779573 2.485764 1.343470 2.441563 12 H 3.441216 3.922649 3.499873 2.188102 1.090835 13 H 2.184451 3.394639 3.964667 3.471641 2.134261 14 H 4.875506 4.662148 3.486126 2.136559 2.700515 15 S 3.446496 3.300820 3.487225 3.807571 3.909956 16 O 3.855440 3.921475 3.781935 3.535903 3.448392 17 O 3.494965 3.524305 4.207252 4.772295 4.692888 18 H 4.600264 3.451910 2.140376 2.770467 4.219900 19 H 4.918389 4.219591 2.770893 2.141224 3.452272 6 7 8 9 10 6 C 0.000000 7 H 4.880294 0.000000 8 H 2.185084 4.766657 0.000000 9 H 3.441962 2.441448 2.490971 0.000000 10 C 4.220320 1.079542 4.574019 2.640099 0.000000 11 C 3.675200 4.021048 5.305061 4.659043 2.941570 12 H 2.130144 5.614522 4.306681 5.013070 4.659350 13 H 1.088872 5.939145 2.459675 4.305476 5.306960 14 H 4.042728 5.101347 5.935737 5.613645 4.021889 15 S 3.758051 4.416934 3.911358 3.678603 4.097026 16 O 3.612783 5.124866 4.475341 4.587559 4.532304 17 O 4.139966 4.913630 3.558252 3.616558 4.835349 18 H 4.919971 1.799931 5.560853 3.720089 1.080039 19 H 4.601115 3.721618 6.003078 4.925780 2.699516 11 12 13 14 15 11 C 0.000000 12 H 2.637262 0.000000 13 H 4.573411 2.493722 0.000000 14 H 1.080388 2.435107 4.763486 0.000000 15 S 4.633763 4.603457 4.365054 5.246020 0.000000 16 O 4.129023 3.840960 4.115621 4.481959 1.407037 17 O 5.786398 5.474105 4.575944 6.445101 1.408205 18 H 2.698336 4.923814 6.003500 3.721780 4.707209 19 H 1.080110 3.717352 5.561121 1.801115 5.052973 16 17 18 19 16 O 0.000000 17 O 2.622631 0.000000 18 H 4.935248 5.625442 0.000000 19 H 4.685145 6.233157 2.079737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2987281 0.7155834 0.7003968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3491378662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128906694843E-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=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-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 -0.000195921 -0.000014371 0.000212192 2 6 -0.000203067 -0.000003940 0.000223875 3 6 -0.000126177 0.000006134 0.000146145 4 6 -0.000091677 0.000011277 0.000092920 5 6 -0.000074482 0.000008454 0.000069620 6 6 -0.000128897 0.000004397 0.000123852 7 1 -0.000010657 -0.000000342 0.000011832 8 1 -0.000021838 -0.000002275 0.000021077 9 1 -0.000022725 -0.000002594 0.000023613 10 6 -0.000091804 0.000006845 0.000110985 11 6 -0.000078383 0.000018626 0.000076601 12 1 -0.000001083 0.000003590 0.000001785 13 1 -0.000009917 0.000000549 0.000009141 14 1 -0.000004305 0.000002778 0.000003819 15 16 0.000693763 -0.000001150 -0.000711103 16 8 0.000451309 -0.000076393 -0.000377857 17 8 -0.000076844 0.000036295 -0.000053282 18 1 0.000000494 0.000000741 0.000006230 19 1 -0.000007790 0.000001380 0.000008557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711103 RMS 0.000170503 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017156839 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 11.82256 # 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 0.352030 -0.392664 1.949115 2 6 0 -0.175742 0.784383 1.560772 3 6 0 -1.293262 0.865781 0.604103 4 6 0 -1.830818 -0.418238 0.079542 5 6 0 -1.190524 -1.659087 0.550943 6 6 0 -0.167481 -1.650894 1.426806 7 1 0 -1.400597 3.000290 0.613373 8 1 0 1.179033 -0.447705 2.657159 9 1 0 0.201551 1.731178 1.948629 10 6 0 -1.780732 2.062723 0.236701 11 6 0 -2.853533 -0.476588 -0.789696 12 1 0 -1.585601 -2.591536 0.145543 13 1 0 0.304584 -2.569407 1.771984 14 1 0 -3.246757 -1.403672 -1.180987 15 16 0 1.702523 0.371269 -1.160665 16 8 0 1.156836 -0.736519 -1.834802 17 8 0 2.809495 0.639036 -0.332665 18 1 0 -2.597807 2.189009 -0.458212 19 1 0 -3.365728 0.393478 -1.173451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.469763 1.473327 0.000000 4 C 2.874158 2.525790 1.487561 0.000000 5 C 2.436840 2.831975 2.527517 1.473738 0.000000 6 C 1.458026 2.438972 2.877130 2.470071 1.346782 7 H 4.045744 2.703345 2.137225 3.486602 4.664528 8 H 1.090086 2.134367 3.471675 3.962850 3.393876 9 H 2.129167 1.090507 2.188864 3.499143 3.922410 10 C 3.675590 2.441989 1.343607 2.486438 3.781397 11 C 4.217080 3.779591 2.485775 1.343475 2.441560 12 H 3.441268 3.922678 3.499826 2.188084 1.090823 13 H 2.184453 3.394588 3.964540 3.471575 2.134238 14 H 4.875546 4.662184 3.486131 2.136562 2.700539 15 S 3.475365 3.332381 3.511934 3.827001 3.927044 16 O 3.883810 3.952066 3.810329 3.562596 3.471745 17 O 3.508569 3.538060 4.214447 4.777054 4.697051 18 H 4.600195 3.451907 2.140392 2.770412 4.219796 19 H 4.918350 4.219572 2.770899 2.141219 3.452255 6 7 8 9 10 6 C 0.000000 7 H 4.880139 0.000000 8 H 2.185070 4.766573 0.000000 9 H 3.441932 2.441399 2.490988 0.000000 10 C 4.220175 1.079545 4.573956 2.640088 0.000000 11 C 3.675153 4.020983 5.305019 4.658990 2.941511 12 H 2.130143 5.614411 4.306672 5.013072 4.659239 13 H 1.088880 5.938985 2.459636 4.305444 5.306813 14 H 4.042727 5.101266 5.935727 5.613610 4.021811 15 S 3.779030 4.437151 3.939612 3.710792 4.116639 16 O 3.637029 5.147598 4.501290 4.616974 4.555896 17 O 4.147518 4.918880 3.574697 3.632967 4.839551 18 H 4.919820 1.799939 5.560783 3.720066 1.080029 19 H 4.601041 3.721551 6.003000 4.925678 2.699466 11 12 13 14 15 11 C 0.000000 12 H 2.637296 0.000000 13 H 4.573379 2.493712 0.000000 14 H 1.080379 2.435188 4.763507 0.000000 15 S 4.649099 4.614776 4.382036 5.257966 0.000000 16 O 4.152453 3.857955 4.134575 4.501578 1.406922 17 O 5.789938 5.475596 4.582382 6.447519 1.408074 18 H 2.698274 4.923687 6.003346 3.721679 4.721276 19 H 1.080105 3.717379 5.561067 1.801100 5.068316 16 17 18 19 16 O 0.000000 17 O 2.622947 0.000000 18 H 4.954902 5.626463 0.000000 19 H 4.708276 6.237034 2.079711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938221 0.7105817 0.6953111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9562716947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000461 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 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) = -0.129740129091E-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=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.48D-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 -0.000185873 -0.000011914 0.000200900 2 6 -0.000196165 -0.000001394 0.000215842 3 6 -0.000119040 0.000008339 0.000139758 4 6 -0.000082424 0.000013163 0.000085441 5 6 -0.000058491 0.000011459 0.000055674 6 6 -0.000112956 0.000009018 0.000108751 7 1 -0.000010530 -0.000000354 0.000011352 8 1 -0.000021428 -0.000002200 0.000019832 9 1 -0.000022894 -0.000003184 0.000022819 10 6 -0.000087203 0.000008872 0.000106064 11 6 -0.000073747 0.000019565 0.000073346 12 1 0.000000999 0.000004800 0.000000661 13 1 -0.000008168 0.000001234 0.000007557 14 1 -0.000003702 0.000003072 0.000003526 15 16 0.000644000 -0.000014785 -0.000655098 16 8 0.000428772 -0.000079061 -0.000353585 17 8 -0.000084759 0.000031437 -0.000057927 18 1 0.000001313 0.000000824 0.000006269 19 1 -0.000007703 0.000001108 0.000008819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655098 RMS 0.000159103 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018493451 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.12571 # 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 0.342755 -0.392818 1.959360 2 6 0 -0.185589 0.784275 1.572079 3 6 0 -1.299330 0.866175 0.611081 4 6 0 -1.834901 -0.417531 0.083725 5 6 0 -1.193417 -1.658417 0.553333 6 6 0 -0.172879 -1.650607 1.432099 7 1 0 -1.406448 3.000659 0.620775 8 1 0 1.167392 -0.448285 2.670067 9 1 0 0.189007 1.730765 1.963214 10 6 0 -1.785131 2.063308 0.242097 11 6 0 -2.857255 -0.475561 -0.785964 12 1 0 -1.585716 -2.590517 0.144477 13 1 0 0.299934 -2.569158 1.776173 14 1 0 -3.249165 -1.402399 -1.179129 15 16 0 1.713167 0.370451 -1.173995 16 8 0 1.172921 -0.739754 -1.848328 17 8 0 2.809149 0.641098 -0.332627 18 1 0 -2.599198 2.189994 -0.456249 19 1 0 -3.370614 0.394553 -1.168035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347102 0.000000 3 C 2.469689 1.473311 0.000000 4 C 2.874161 2.525820 1.487562 0.000000 5 C 2.436899 2.832015 2.527472 1.473713 0.000000 6 C 1.458052 2.438935 2.877004 2.470001 1.346769 7 H 4.045641 2.703300 2.137193 3.486548 4.664431 8 H 1.090049 2.134324 3.471591 3.962812 3.393877 9 H 2.129145 1.090482 2.188819 3.499123 3.922425 10 C 3.675520 2.441990 1.343607 2.486387 3.781300 11 C 4.217074 3.779597 2.485783 1.343478 2.441561 12 H 3.441319 3.922706 3.499779 2.188070 1.090812 13 H 2.184456 3.394540 3.964416 3.471513 2.134217 14 H 4.875578 4.662209 3.486135 2.136565 2.700569 15 S 3.504072 3.364141 3.536577 3.845980 3.943120 16 O 3.912547 3.983390 3.839235 3.589380 3.494492 17 O 3.522114 3.552022 4.221475 4.781344 4.700344 18 H 4.600127 3.451908 2.140408 2.770362 4.219685 19 H 4.918299 4.219537 2.770902 2.141214 3.452243 6 7 8 9 10 6 C 0.000000 7 H 4.879981 0.000000 8 H 2.185056 4.766494 0.000000 9 H 3.441906 2.441363 2.491011 0.000000 10 C 4.220027 1.079549 4.573897 2.640086 0.000000 11 C 3.675106 4.020928 5.304967 4.658923 2.941465 12 H 2.130143 5.614289 4.306665 5.013075 4.659118 13 H 1.088888 5.938817 2.459600 4.305419 5.306659 14 H 4.042729 5.101194 5.935708 5.613561 4.021741 15 S 3.799154 4.457711 3.967998 3.743741 4.136323 16 O 3.660878 5.171103 4.527789 4.647516 4.580077 17 O 4.154354 4.924202 3.591420 3.650124 4.843594 18 H 4.919664 1.799948 5.560717 3.720052 1.080019 19 H 4.600966 3.721502 6.002908 4.925555 2.699439 11 12 13 14 15 11 C 0.000000 12 H 2.637341 0.000000 13 H 4.573351 2.493705 0.000000 14 H 1.080371 2.435287 4.763533 0.000000 15 S 4.664232 4.624751 4.397957 5.269512 0.000000 16 O 4.176210 3.873844 4.152810 4.521258 1.406821 17 O 5.793149 5.475929 4.587913 6.449466 1.407951 18 H 2.698238 4.923545 6.003183 3.721599 4.735228 19 H 1.080100 3.717417 5.561013 1.801086 5.083841 16 17 18 19 16 O 0.000000 17 O 2.623231 0.000000 18 H 4.974956 5.627129 0.000000 19 H 4.732141 6.240846 2.079742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890392 0.7056785 0.6902920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5696554568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -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) = -0.130519996335E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-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 -0.000175388 -0.000009890 0.000188619 2 6 -0.000188175 0.000000734 0.000206407 3 6 -0.000111892 0.000010174 0.000133032 4 6 -0.000073986 0.000014688 0.000078444 5 6 -0.000044614 0.000014174 0.000043508 6 6 -0.000098245 0.000013288 0.000094790 7 1 -0.000010369 -0.000000397 0.000010829 8 1 -0.000020900 -0.000002169 0.000018421 9 1 -0.000022866 -0.000003865 0.000021753 10 6 -0.000082832 0.000010655 0.000101223 11 6 -0.000069458 0.000020318 0.000070118 12 1 0.000002790 0.000006056 -0.000000151 13 1 -0.000006613 0.000001946 0.000006132 14 1 -0.000003187 0.000003363 0.000003286 15 16 0.000593303 -0.000028076 -0.000598789 16 8 0.000408507 -0.000080009 -0.000331029 17 8 -0.000090557 0.000027361 -0.000061987 18 1 0.000001994 0.000000901 0.000006370 19 1 -0.000007511 0.000000750 0.000009024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598789 RMS 0.000147865 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019886510 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.42887 # 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 0.333446 -0.392835 1.969667 2 6 0 -0.195663 0.784285 1.583644 3 6 0 -1.305462 0.866699 0.618161 4 6 0 -1.838852 -0.416686 0.087817 5 6 0 -1.195815 -1.657564 0.555249 6 6 0 -0.177883 -1.650139 1.437018 7 1 0 -1.412512 3.001152 0.628445 8 1 0 1.155569 -0.448737 2.683192 9 1 0 0.175926 1.730442 1.978374 10 6 0 -1.789603 2.064024 0.247619 11 6 0 -2.861002 -0.474429 -0.782133 12 1 0 -1.585001 -2.589279 0.142587 13 1 0 0.295917 -2.568699 1.779738 14 1 0 -3.251457 -1.401013 -1.177317 15 16 0 1.723565 0.369342 -1.187085 16 8 0 1.189314 -0.743314 -1.861970 17 8 0 2.808511 0.643158 -0.332731 18 1 0 -2.600522 2.191116 -0.454290 19 1 0 -3.375817 0.395698 -1.162199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469618 1.473297 0.000000 4 C 2.874161 2.525846 1.487564 0.000000 5 C 2.436956 2.832053 2.527426 1.473691 0.000000 6 C 1.458076 2.438901 2.876880 2.469933 1.346758 7 H 4.045540 2.703262 2.137160 3.486497 4.664327 8 H 1.090013 2.134286 3.471512 3.962771 3.393878 9 H 2.129130 1.090460 2.188776 3.499099 3.922440 10 C 3.675451 2.441995 1.343607 2.486340 3.781195 11 C 4.217056 3.779589 2.485790 1.343480 2.441567 12 H 3.441370 3.922734 3.499729 2.188059 1.090802 13 H 2.184460 3.394496 3.964295 3.471454 2.134199 14 H 4.875598 4.662221 3.486138 2.136567 2.700605 15 S 3.532482 3.395961 3.561079 3.864457 3.958138 16 O 3.941673 4.015467 3.868733 3.616371 3.516766 17 O 3.535571 3.566155 4.228349 4.785197 4.702813 18 H 4.600059 3.451912 2.140424 2.770317 4.219563 19 H 4.918232 4.219483 2.770902 2.141209 3.452235 6 7 8 9 10 6 C 0.000000 7 H 4.879816 0.000000 8 H 2.185042 4.766419 0.000000 9 H 3.441886 2.441341 2.491042 0.000000 10 C 4.219872 1.079553 4.573841 2.640094 0.000000 11 C 3.675059 4.020885 5.304902 4.658839 2.941433 12 H 2.130145 5.614154 4.306660 5.013080 4.658983 13 H 1.088896 5.938640 2.459567 4.305400 5.306496 14 H 4.042731 5.101132 5.935675 5.613497 4.021684 15 S 3.818341 4.478565 3.996363 3.777289 4.156041 16 O 3.684411 5.195449 4.554823 4.679174 4.604939 17 O 4.160501 4.929607 3.608357 3.667955 4.847507 18 H 4.919500 1.799957 5.560651 3.720046 1.080009 19 H 4.600888 3.721474 6.002797 4.925406 2.699440 11 12 13 14 15 11 C 0.000000 12 H 2.637400 0.000000 13 H 4.573324 2.493700 0.000000 14 H 1.080363 2.435405 4.763562 0.000000 15 S 4.679123 4.633366 4.412743 5.280634 0.000000 16 O 4.200406 3.888786 4.170398 4.541119 1.406733 17 O 5.796062 5.475173 4.592567 6.450982 1.407837 18 H 2.698232 4.923386 6.003006 3.721542 4.749061 19 H 1.080095 3.717469 5.560960 1.801073 5.099511 16 17 18 19 16 O 0.000000 17 O 2.623486 0.000000 18 H 4.995528 5.627485 0.000000 19 H 4.756832 6.244611 2.079842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843958 0.7008697 0.6853413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1891938728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -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) = -0.131247502987E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 -0.000164506 -0.000008233 0.000175473 2 6 -0.000179222 0.000002468 0.000195788 3 6 -0.000104777 0.000011646 0.000126016 4 6 -0.000066311 0.000015873 0.000071884 5 6 -0.000032706 0.000016617 0.000032927 6 6 -0.000084662 0.000017199 0.000081869 7 1 -0.000010174 -0.000000466 0.000010267 8 1 -0.000020247 -0.000002174 0.000016878 9 1 -0.000022649 -0.000004612 0.000020456 10 6 -0.000078692 0.000012205 0.000096460 11 6 -0.000065466 0.000020890 0.000066889 12 1 0.000004298 0.000007323 -0.000000694 13 1 -0.000005234 0.000002677 0.000004849 14 1 -0.000002751 0.000003647 0.000003092 15 16 0.000541842 -0.000041024 -0.000542897 16 8 0.000390212 -0.000079236 -0.000309554 17 8 -0.000094265 0.000023910 -0.000065378 18 1 0.000002532 0.000000973 0.000006505 19 1 -0.000007221 0.000000316 0.000009169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542897 RMS 0.000136815 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021350793 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 12.73202 # 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 0.324135 -0.392716 1.979984 2 6 0 -0.205932 0.784409 1.595414 3 6 0 -1.311657 0.867357 0.625331 4 6 0 -1.842684 -0.415700 0.091823 5 6 0 -1.197744 -1.656521 0.556710 6 6 0 -0.182492 -1.649488 1.441553 7 1 0 -1.418792 3.001769 0.636385 8 1 0 1.143620 -0.449066 2.696449 9 1 0 0.162360 1.730203 1.994029 10 6 0 -1.794165 2.064872 0.253282 11 6 0 -2.864790 -0.473188 -0.778198 12 1 0 -1.583511 -2.587813 0.139927 13 1 0 0.292528 -2.568022 1.782675 14 1 0 -3.253660 -1.399512 -1.175530 15 16 0 1.733671 0.367926 -1.199871 16 8 0 1.206099 -0.747199 -1.875780 17 8 0 2.807600 0.645231 -0.332990 18 1 0 -2.601822 2.192381 -0.452288 19 1 0 -3.381342 0.396911 -1.155951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874158 2.525866 1.487566 0.000000 5 C 2.437012 2.832091 2.527379 1.473671 0.000000 6 C 1.458099 2.438868 2.876758 2.469866 1.346748 7 H 4.045440 2.703230 2.137128 3.486448 4.664212 8 H 1.089978 2.134252 3.471438 3.962726 3.393879 9 H 2.129121 1.090440 2.188736 3.499069 3.922457 10 C 3.675383 2.442005 1.343606 2.486294 3.781079 11 C 4.217024 3.779565 2.485795 1.343482 2.441578 12 H 3.441420 3.922761 3.499675 2.188050 1.090793 13 H 2.184465 3.394455 3.964175 3.471398 2.134182 14 H 4.875605 4.662219 3.486140 2.136569 2.700649 15 S 3.560455 3.427701 3.585361 3.882378 3.972047 16 O 3.971200 4.048314 3.898903 3.643684 3.538691 17 O 3.548912 3.580432 4.235091 4.788651 4.704509 18 H 4.599990 3.451921 2.140439 2.770277 4.219427 19 H 4.918146 4.219407 2.770899 2.141202 3.452231 6 7 8 9 10 6 C 0.000000 7 H 4.879644 0.000000 8 H 2.185029 4.766349 0.000000 9 H 3.441869 2.441336 2.491080 0.000000 10 C 4.219709 1.079559 4.573787 2.640112 0.000000 11 C 3.675010 4.020855 5.304819 4.658735 2.941418 12 H 2.130150 5.614003 4.306656 5.013085 4.658831 13 H 1.088905 5.938449 2.459536 4.305387 5.306321 14 H 4.042732 5.101083 5.935625 5.613414 4.021640 15 S 3.836503 4.499665 4.024542 3.811274 4.175752 16 O 3.707695 5.220708 4.582364 4.711935 4.630576 17 O 4.165980 4.935114 3.625439 3.686390 4.851323 18 H 4.919324 1.799966 5.560587 3.720051 1.079999 19 H 4.600806 3.721472 6.002662 4.925228 2.699475 11 12 13 14 15 11 C 0.000000 12 H 2.637475 0.000000 13 H 4.573298 2.493699 0.000000 14 H 1.080356 2.435547 4.763596 0.000000 15 S 4.693733 4.640598 4.426315 5.291304 0.000000 16 O 4.225152 3.902930 4.187398 4.561284 1.406659 17 O 5.798713 5.473397 4.596370 6.452109 1.407730 18 H 2.698263 4.923204 6.002813 3.721513 4.762774 19 H 1.080091 3.717537 5.560906 1.801061 5.115284 16 17 18 19 16 O 0.000000 17 O 2.623712 0.000000 18 H 5.016745 5.627589 0.000000 19 H 4.782443 6.248354 2.080025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2799093 0.6961510 0.6804611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8148233486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -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) = -0.131923863243E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153328 -0.000006884 0.000161658 2 6 -0.000169470 0.000003831 0.000184244 3 6 -0.000097744 0.000012772 0.000118781 4 6 -0.000059353 0.000016736 0.000065722 5 6 -0.000022626 0.000018802 0.000023744 6 6 -0.000072117 0.000020746 0.000069922 7 1 -0.000009950 -0.000000559 0.000009680 8 1 -0.000019469 -0.000002205 0.000015241 9 1 -0.000022256 -0.000005407 0.000018977 10 6 -0.000074789 0.000013544 0.000091781 11 6 -0.000061736 0.000021291 0.000063651 12 1 0.000005536 0.000008572 -0.000001011 13 1 -0.000004024 0.000003419 0.000003696 14 1 -0.000002384 0.000003919 0.000002932 15 16 0.000489960 -0.000053708 -0.000488335 16 8 0.000373614 -0.000076702 -0.000288606 17 8 -0.000095948 0.000020970 -0.000067994 18 1 0.000002926 0.000001044 0.000006659 19 1 -0.000006841 -0.000000182 0.000009260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489960 RMS 0.000126025 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022906425 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.03517 # 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 0.314859 -0.392461 1.990254 2 6 0 -0.216367 0.784647 1.607340 3 6 0 -1.317917 0.868150 0.632582 4 6 0 -1.846413 -0.414567 0.095748 5 6 0 -1.199227 -1.655282 0.557731 6 6 0 -0.186706 -1.648646 1.445686 7 1 0 -1.425301 3.002512 0.644598 8 1 0 1.131607 -0.449275 2.709749 9 1 0 0.148363 1.730044 2.010102 10 6 0 -1.798837 2.065856 0.259101 11 6 0 -2.868635 -0.471836 -0.774153 12 1 0 -1.581299 -2.586108 0.136549 13 1 0 0.289764 -2.567121 1.784975 14 1 0 -3.255800 -1.397890 -1.173754 15 16 0 1.743436 0.366186 -1.212289 16 8 0 1.223359 -0.751410 -1.889793 17 8 0 2.806437 0.647330 -0.333421 18 1 0 -2.603145 2.193793 -0.450194 19 1 0 -3.387193 0.398194 -1.149296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347000 0.000000 3 C 2.469488 1.473275 0.000000 4 C 2.874150 2.525881 1.487569 0.000000 5 C 2.437066 2.832127 2.527330 1.473653 0.000000 6 C 1.458123 2.438838 2.876637 2.469801 1.346739 7 H 4.045342 2.703205 2.137096 3.486402 4.664086 8 H 1.089945 2.134222 3.471369 3.962677 3.393880 9 H 2.129118 1.090422 2.188698 3.499034 3.922475 10 C 3.675313 2.442019 1.343604 2.486251 3.780949 11 C 4.216975 3.779522 2.485798 1.343482 2.441594 12 H 3.441470 3.922786 3.499616 2.188045 1.090784 13 H 2.184471 3.394417 3.964055 3.471344 2.134167 14 H 4.875596 4.662200 3.486141 2.136570 2.700701 15 S 3.587849 3.459226 3.609349 3.899687 3.984793 16 O 4.001123 4.081939 3.929814 3.671422 3.560377 17 O 3.562105 3.594823 4.241724 4.791746 4.705478 18 H 4.599917 3.451934 2.140454 2.770241 4.219274 19 H 4.918038 4.219304 2.770894 2.141195 3.452231 6 7 8 9 10 6 C 0.000000 7 H 4.879461 0.000000 8 H 2.185017 4.766283 0.000000 9 H 3.441858 2.441350 2.491125 0.000000 10 C 4.219536 1.079566 4.573736 2.640144 0.000000 11 C 3.674957 4.020842 5.304717 4.658608 2.941422 12 H 2.130156 5.613833 4.306655 5.013092 4.658659 13 H 1.088914 5.938241 2.459508 4.305380 5.306130 14 H 4.042732 5.101047 5.935555 5.613309 4.021611 15 S 3.853548 4.520966 4.052369 3.845539 4.195422 16 O 3.730782 5.246949 4.610369 4.745779 4.657081 17 O 4.170807 4.940750 3.642593 3.705364 4.855085 18 H 4.919134 1.799976 5.560523 3.720069 1.079990 19 H 4.600718 3.721499 6.002498 4.925015 2.699547 11 12 13 14 15 11 C 0.000000 12 H 2.637566 0.000000 13 H 4.573274 2.493701 0.000000 14 H 1.080349 2.435715 4.763633 0.000000 15 S 4.708019 4.646425 4.438586 5.301492 0.000000 16 O 4.250556 3.916413 4.203846 4.581868 1.406596 17 O 5.801139 5.470669 4.599341 6.452891 1.407630 18 H 2.698335 4.922995 6.002599 3.721516 4.776369 19 H 1.080087 3.717621 5.560849 1.801050 5.131115 16 17 18 19 16 O 0.000000 17 O 2.623910 0.000000 18 H 5.038730 5.627501 0.000000 19 H 4.809066 6.252102 2.080301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755982 0.6915188 0.6756540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4465626002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000445 0.000084 0.000501 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132550485911E-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=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141990 -0.000005779 0.000147395 2 6 -0.000159092 0.000004831 0.000172070 3 6 -0.000090888 0.000013564 0.000111429 4 6 -0.000053064 0.000017294 0.000059927 5 6 -0.000014221 0.000020746 0.000015786 6 6 -0.000060561 0.000023933 0.000058928 7 1 -0.000009710 -0.000000671 0.000009082 8 1 -0.000018578 -0.000002251 0.000013556 9 1 -0.000021715 -0.000006229 0.000017368 10 6 -0.000071117 0.000014672 0.000087196 11 6 -0.000058230 0.000021532 0.000060403 12 1 0.000006521 0.000009782 -0.000001145 13 1 -0.000002966 0.000004168 0.000002655 14 1 -0.000002073 0.000004180 0.000002793 15 16 0.000438193 -0.000066234 -0.000436104 16 8 0.000358468 -0.000072319 -0.000267684 17 8 -0.000095773 0.000018408 -0.000069765 18 1 0.000003182 0.000001114 0.000006800 19 1 -0.000006385 -0.000000740 0.000009309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438193 RMS 0.000115596 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024604013 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.33832 # 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 0.305654 -0.392069 2.000418 2 6 0 -0.226934 0.784997 1.619371 3 6 0 -1.324246 0.869081 0.639906 4 6 0 -1.850054 -0.413283 0.099594 5 6 0 -1.200287 -1.653836 0.558324 6 6 0 -0.190516 -1.647608 1.449396 7 1 0 -1.432049 3.003383 0.653094 8 1 0 1.119594 -0.449366 2.723003 9 1 0 0.133985 1.729960 2.026519 10 6 0 -1.803642 2.066978 0.265093 11 6 0 -2.872551 -0.470372 -0.769995 12 1 0 -1.578415 -2.584149 0.132496 13 1 0 0.287629 -2.565985 1.786619 14 1 0 -3.257902 -1.396145 -1.171974 15 16 0 1.752813 0.364109 -1.224282 16 8 0 1.241166 -0.755948 -1.904033 17 8 0 2.805047 0.649465 -0.334035 18 1 0 -2.604540 2.195356 -0.447956 19 1 0 -3.393377 0.399545 -1.142239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469427 1.473267 0.000000 4 C 2.874137 2.525889 1.487571 0.000000 5 C 2.437119 2.832163 2.527278 1.473636 0.000000 6 C 1.458146 2.438809 2.876516 2.469735 1.346732 7 H 4.045243 2.703189 2.137064 3.486359 4.663945 8 H 1.089912 2.134196 3.471303 3.962623 3.393881 9 H 2.129121 1.090406 2.188663 3.498991 3.922493 10 C 3.675241 2.442039 1.343601 2.486210 3.780804 11 C 4.216907 3.779458 2.485800 1.343481 2.441615 12 H 3.441521 3.922811 3.499552 2.188043 1.090776 13 H 2.184478 3.394382 3.963933 3.471292 2.134155 14 H 4.875569 4.662162 3.486142 2.136572 2.700762 15 S 3.614521 3.490402 3.632971 3.916329 3.996321 16 O 4.031418 4.116334 3.961525 3.699673 3.581912 17 O 3.575112 3.609303 4.248276 4.794521 4.705762 18 H 4.599841 3.451951 2.140468 2.770209 4.219101 19 H 4.917904 4.219173 2.770885 2.141187 3.452236 6 7 8 9 10 6 C 0.000000 7 H 4.879265 0.000000 8 H 2.185005 4.766223 0.000000 9 H 3.441851 2.441387 2.491179 0.000000 10 C 4.219349 1.079574 4.573687 2.640190 0.000000 11 C 3.674900 4.020845 5.304591 4.658455 2.941448 12 H 2.130164 5.613641 4.306655 5.013100 4.658465 13 H 1.088925 5.938016 2.459483 4.305380 5.305921 14 H 4.042731 5.101025 5.935462 5.613180 4.021599 15 S 3.869379 4.542428 4.079677 3.879930 4.215017 16 O 3.753699 5.274234 4.638774 4.780672 4.684536 17 O 4.174993 4.946548 3.659735 3.724815 4.858838 18 H 4.918926 1.799987 5.560459 3.720100 1.079980 19 H 4.600622 3.721558 6.002303 4.924765 2.699661 11 12 13 14 15 11 C 0.000000 12 H 2.637676 0.000000 13 H 4.573248 2.493707 0.000000 14 H 1.080343 2.435913 4.763674 0.000000 15 S 4.721941 4.650823 4.449465 5.311167 0.000000 16 O 4.276712 3.929351 4.219760 4.602975 1.406546 17 O 5.803379 5.467051 4.601487 6.453372 1.407538 18 H 2.698452 4.922757 6.002361 3.721555 4.789851 19 H 1.080084 3.717723 5.560789 1.801039 5.146966 16 17 18 19 16 O 0.000000 17 O 2.624081 0.000000 18 H 5.061602 5.627289 0.000000 19 H 4.836785 6.255886 2.080680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714822 0.6869708 0.6709234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0845452207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -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) = -0.133129084899E-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130655 -0.000004854 0.000132941 2 6 -0.000148313 0.000005480 0.000159563 3 6 -0.000084243 0.000014043 0.000104047 4 6 -0.000047404 0.000017563 0.000054489 5 6 -0.000007341 0.000022464 0.000008895 6 6 -0.000049944 0.000026756 0.000048845 7 1 -0.000009448 -0.000000803 0.000008474 8 1 -0.000017584 -0.000002310 0.000011863 9 1 -0.000021040 -0.000007074 0.000015673 10 6 -0.000067711 0.000015609 0.000082750 11 6 -0.000054923 0.000021624 0.000057157 12 1 0.000007269 0.000010931 -0.000001133 13 1 -0.000002060 0.000004925 0.000001724 14 1 -0.000001818 0.000004425 0.000002678 15 16 0.000387177 -0.000078760 -0.000387142 16 8 0.000344539 -0.000066028 -0.000246416 17 8 -0.000093950 0.000016172 -0.000070650 18 1 0.000003298 0.000001184 0.000006928 19 1 -0.000005849 -0.000001348 0.000009314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387177 RMS 0.000105647 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026527869 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 13.64146 # 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 0.296563 -0.391539 2.010415 2 6 0 -0.237601 0.785459 1.631455 3 6 0 -1.330645 0.870152 0.647291 4 6 0 -1.853620 -0.411844 0.103362 5 6 0 -1.200943 -1.652177 0.558495 6 6 0 -0.193915 -1.646367 1.452658 7 1 0 -1.439056 3.004382 0.661881 8 1 0 1.107651 -0.449340 2.736112 9 1 0 0.119282 1.729944 2.043205 10 6 0 -1.808605 2.068241 0.271275 11 6 0 -2.876552 -0.468791 -0.765720 12 1 0 -1.574907 -2.581927 0.127807 13 1 0 0.286131 -2.564605 1.787584 14 1 0 -3.259989 -1.394273 -1.170180 15 16 0 1.761757 0.361681 -1.235794 16 8 0 1.259582 -0.760817 -1.918499 17 8 0 2.803453 0.651645 -0.334843 18 1 0 -2.606061 2.197076 -0.445525 19 1 0 -3.399899 0.400965 -1.134785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469367 1.473260 0.000000 4 C 2.874118 2.525890 1.487574 0.000000 5 C 2.437171 2.832197 2.527221 1.473621 0.000000 6 C 1.458168 2.438781 2.876393 2.469670 1.346725 7 H 4.045145 2.703181 2.137032 3.486318 4.663789 8 H 1.089881 2.134174 3.471242 3.962563 3.393883 9 H 2.129130 1.090393 2.188631 3.498942 3.922512 10 C 3.675168 2.442063 1.343597 2.486170 3.780642 11 C 4.216818 3.779372 2.485799 1.343479 2.441642 12 H 3.441571 3.922834 3.499482 2.188044 1.090769 13 H 2.184486 3.394348 3.963809 3.471242 2.134145 14 H 4.875522 4.662104 3.486142 2.136574 2.700833 15 S 3.640331 3.521098 3.656159 3.932255 4.006580 16 O 4.062037 4.151469 3.994072 3.728503 3.603360 17 O 3.587892 3.623843 4.254773 4.797016 4.705405 18 H 4.599761 3.451972 2.140482 2.770182 4.218905 19 H 4.917741 4.219011 2.770875 2.141178 3.452245 6 7 8 9 10 6 C 0.000000 7 H 4.879055 0.000000 8 H 2.184994 4.766167 0.000000 9 H 3.441848 2.441447 2.491240 0.000000 10 C 4.219147 1.079583 4.573640 2.640251 0.000000 11 C 3.674838 4.020867 5.304440 4.658274 2.941496 12 H 2.130174 5.613425 4.306657 5.013109 4.658246 13 H 1.088936 5.937769 2.459460 4.305385 5.305693 14 H 4.042727 5.101020 5.935343 5.613025 4.021605 15 S 3.883900 4.564016 4.106294 3.914295 4.234512 16 O 3.776447 5.302615 4.667495 4.816563 4.713009 17 O 4.178545 4.952546 3.676775 3.744678 4.862633 18 H 4.918700 1.799998 5.560395 3.720146 1.079971 19 H 4.600518 3.721653 6.002072 4.924474 2.699821 11 12 13 14 15 11 C 0.000000 12 H 2.637805 0.000000 13 H 4.573223 2.493717 0.000000 14 H 1.080337 2.436143 4.763718 0.000000 15 S 4.735458 4.653768 4.458860 5.320301 0.000000 16 O 4.303694 3.941844 4.235128 4.624691 1.406508 17 O 5.805471 5.462606 4.602811 6.453595 1.407453 18 H 2.698618 4.922485 6.002096 3.721630 4.803232 19 H 1.080081 3.717845 5.560725 1.801029 5.162794 16 17 18 19 16 O 0.000000 17 O 2.624225 0.000000 18 H 5.085468 5.627029 0.000000 19 H 4.865666 6.259739 2.081172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675821 0.6825055 0.6662734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7290263148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133661714847E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 -0.000119490 -0.000004062 0.000118541 2 6 -0.000137297 0.000005790 0.000146999 3 6 -0.000077905 0.000014218 0.000096739 4 6 -0.000042328 0.000017568 0.000049397 5 6 -0.000001846 0.000023967 0.000002928 6 6 -0.000040250 0.000029223 0.000039696 7 1 -0.000009185 -0.000000954 0.000007882 8 1 -0.000016506 -0.000002370 0.000010206 9 1 -0.000020257 -0.000007920 0.000013938 10 6 -0.000064558 0.000016353 0.000078466 11 6 -0.000051795 0.000021582 0.000053926 12 1 0.000007806 0.000012005 -0.000001020 13 1 -0.000001294 0.000005688 0.000000888 14 1 -0.000001602 0.000004657 0.000002573 15 16 0.000337656 -0.000091381 -0.000342312 16 8 0.000331572 -0.000057788 -0.000224505 17 8 -0.000090754 0.000014172 -0.000070639 18 1 0.000003287 0.000001258 0.000007007 19 1 -0.000005254 -0.000002007 0.000009293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342312 RMS 0.000096299 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028833384 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 13.94460 # 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 0.287628 -0.390869 2.020181 2 6 0 -0.248333 0.786031 1.643541 3 6 0 -1.337118 0.871363 0.654729 4 6 0 -1.857125 -0.410246 0.107051 5 6 0 -1.201214 -1.650295 0.558248 6 6 0 -0.196891 -1.644915 1.455442 7 1 0 -1.446341 3.005510 0.670973 8 1 0 1.095852 -0.449200 2.748980 9 1 0 0.104307 1.729994 2.060087 10 6 0 -1.813755 2.069645 0.277669 11 6 0 -2.880653 -0.467092 -0.761331 12 1 0 -1.570821 -2.579428 0.122514 13 1 0 0.285280 -2.562972 1.787841 14 1 0 -3.262080 -1.392269 -1.168365 15 16 0 1.770230 0.358887 -1.246780 16 8 0 1.278649 -0.766014 -1.933174 17 8 0 2.801681 0.653877 -0.335851 18 1 0 -2.607767 2.198955 -0.442846 19 1 0 -3.406765 0.402451 -1.126942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469310 1.473256 0.000000 4 C 2.874093 2.525884 1.487576 0.000000 5 C 2.437222 2.832230 2.527161 1.473608 0.000000 6 C 1.458191 2.438755 2.876268 2.469604 1.346719 7 H 4.045046 2.703183 2.137001 3.486279 4.663616 8 H 1.089851 2.134156 3.471184 3.962496 3.393884 9 H 2.129145 1.090381 2.188603 3.498884 3.922532 10 C 3.675091 2.442093 1.343591 2.486132 3.780461 11 C 4.216708 3.779263 2.485797 1.343476 2.441675 12 H 3.441622 3.922857 3.499404 2.188049 1.090761 13 H 2.184495 3.394317 3.963683 3.471193 2.134137 14 H 4.875455 4.662025 3.486142 2.136576 2.700915 15 S 3.665144 3.551198 3.678856 3.947420 4.015522 16 O 4.092905 4.187291 4.027466 3.757947 3.624755 17 O 3.600395 3.638412 4.261245 4.799270 4.704443 18 H 4.599675 3.451999 2.140495 2.770159 4.218686 19 H 4.917549 4.218816 2.770861 2.141168 3.452259 6 7 8 9 10 6 C 0.000000 7 H 4.878829 0.000000 8 H 2.184985 4.766117 0.000000 9 H 3.441849 2.441534 2.491309 0.000000 10 C 4.218929 1.079594 4.573595 2.640329 0.000000 11 C 3.674769 4.020908 5.304262 4.658065 2.941569 12 H 2.130186 5.613183 4.306662 5.013118 4.658001 13 H 1.088947 5.937499 2.459441 4.305395 5.305442 14 H 4.042719 5.101032 5.935196 5.612841 4.021630 15 S 3.897024 4.585708 4.132057 3.948494 4.253891 16 O 3.799000 5.332123 4.696419 4.853376 4.742547 17 O 4.181460 4.958786 3.693618 3.764886 4.866524 18 H 4.918451 1.800009 5.560330 3.720207 1.079962 19 H 4.600403 3.721784 6.001803 4.924140 2.700028 11 12 13 14 15 11 C 0.000000 12 H 2.637955 0.000000 13 H 4.573196 2.493731 0.000000 14 H 1.080332 2.436406 4.763766 0.000000 15 S 4.748538 4.655243 4.466684 5.328869 0.000000 16 O 4.331554 3.953960 4.249917 4.647079 1.406482 17 O 5.807454 5.457393 4.603310 6.453603 1.407375 18 H 2.698834 4.922177 6.001803 3.721746 4.816536 19 H 1.080079 3.717988 5.560656 1.801019 5.178565 16 17 18 19 16 O 0.000000 17 O 2.624340 0.000000 18 H 5.110416 5.626797 0.000000 19 H 4.895756 6.263693 2.081781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639194 0.6781228 0.6617083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3803960965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -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) = -0.134150740063E-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=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108654 -0.000003343 0.000104416 2 6 -0.000126244 0.000005759 0.000134631 3 6 -0.000071912 0.000014114 0.000089590 4 6 -0.000037803 0.000017312 0.000044643 5 6 0.000002406 0.000025282 -0.000002235 6 6 -0.000031441 0.000031337 0.000031449 7 1 -0.000008916 -0.000001124 0.000007300 8 1 -0.000015361 -0.000002424 0.000008621 9 1 -0.000019389 -0.000008760 0.000012210 10 6 -0.000061681 0.000016915 0.000074388 11 6 -0.000048819 0.000021415 0.000050727 12 1 0.000008144 0.000012990 -0.000000826 13 1 -0.000000666 0.000006454 0.000000141 14 1 -0.000001423 0.000004876 0.000002476 15 16 0.000290458 -0.000104170 -0.000302208 16 8 0.000319289 -0.000047647 -0.000201792 17 8 -0.000086544 0.000012385 -0.000069819 18 1 0.000003151 0.000001334 0.000007042 19 1 -0.000004597 -0.000002706 0.000009245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319289 RMS 0.000087672 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031774519 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 14.24774 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278894 -0.390059 2.029651 2 6 0 -0.259097 0.786711 1.655578 3 6 0 -1.343670 0.872717 0.662210 4 6 0 -1.860581 -0.408486 0.110658 5 6 0 -1.201118 -1.648184 0.557584 6 6 0 -0.199433 -1.643247 1.457717 7 1 0 -1.453930 3.006763 0.680385 8 1 0 1.084272 -0.448944 2.761507 9 1 0 0.089117 1.730101 2.077090 10 6 0 -1.819123 2.071192 0.284294 11 6 0 -2.884864 -0.465274 -0.756829 12 1 0 -1.566205 -2.576642 0.116650 13 1 0 0.285085 -2.561077 1.787359 14 1 0 -3.264194 -1.390131 -1.166528 15 16 0 1.778205 0.355718 -1.257206 16 8 0 1.298387 -0.771539 -1.948013 17 8 0 2.799755 0.656166 -0.337058 18 1 0 -2.609721 2.200994 -0.439864 19 1 0 -3.413978 0.404002 -1.118721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469253 1.473254 0.000000 4 C 2.874061 2.525871 1.487577 0.000000 5 C 2.437273 2.832262 2.527095 1.473596 0.000000 6 C 1.458213 2.438730 2.876140 2.469537 1.346713 7 H 4.044947 2.703194 2.136970 3.486242 4.663425 8 H 1.089823 2.134142 3.471129 3.962422 3.393886 9 H 2.129165 1.090372 2.188578 3.498818 3.922552 10 C 3.675010 2.442129 1.343584 2.486095 3.780261 11 C 4.216574 3.779131 2.485794 1.343472 2.441713 12 H 3.441673 3.922878 3.499319 2.188057 1.090755 13 H 2.184506 3.394287 3.963552 3.471146 2.134132 14 H 4.875365 4.661924 3.486141 2.136578 2.701007 15 S 3.688841 3.580595 3.701020 3.961796 4.023115 16 O 4.123919 4.223714 4.061687 3.788009 3.646101 17 O 3.612567 3.652974 4.267716 4.801319 4.702914 18 H 4.599582 3.452030 2.140508 2.770140 4.218440 19 H 4.917325 4.218587 2.770845 2.141157 3.452277 6 7 8 9 10 6 C 0.000000 7 H 4.878586 0.000000 8 H 2.184977 4.766073 0.000000 9 H 3.441854 2.441648 2.491385 0.000000 10 C 4.218693 1.079606 4.573551 2.640424 0.000000 11 C 3.674694 4.020970 5.304055 4.657825 2.941666 12 H 2.130200 5.612915 4.306669 5.013128 4.657728 13 H 1.088960 5.937206 2.459425 4.305411 5.305168 14 H 4.042709 5.101062 5.935019 5.612629 4.021676 15 S 3.908672 4.607494 4.156811 3.982396 4.273154 16 O 3.821300 5.362769 4.725409 4.891011 4.773173 17 O 4.183736 4.965313 3.710156 3.785367 4.870566 18 H 4.918180 1.800021 5.560264 3.720286 1.079953 19 H 4.600278 3.721954 6.001495 4.923761 2.700284 11 12 13 14 15 11 C 0.000000 12 H 2.638125 0.000000 13 H 4.573168 2.493749 0.000000 14 H 1.080327 2.436703 4.763817 0.000000 15 S 4.761157 4.655244 4.472860 5.336854 0.000000 16 O 4.360311 3.965744 4.264062 4.670174 1.406466 17 O 5.809366 5.451469 4.602974 6.453436 1.407304 18 H 2.699102 4.921833 6.001479 3.721902 4.829802 19 H 1.080077 3.718151 5.560581 1.801010 5.194254 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 5.136514 5.626677 0.000000 19 H 4.927069 6.267780 2.082512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605161 0.6738234 0.6572321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0391506714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoirc.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -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) = -0.134598753540E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.36D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098283 -0.000002650 0.000090765 2 6 -0.000115284 0.000005394 0.000122661 3 6 -0.000066323 0.000013755 0.000082669 4 6 -0.000033775 0.000016825 0.000040213 5 6 0.000005540 0.000026420 -0.000006698 6 6 -0.000023508 0.000033100 0.000024111 7 1 -0.000008650 -0.000001314 0.000006747 8 1 -0.000014167 -0.000002465 0.000007139 9 1 -0.000018452 -0.000009579 0.000010523 10 6 -0.000059070 0.000017293 0.000070548 11 6 -0.000045982 0.000021137 0.000047581 12 1 0.000008308 0.000013874 -0.000000589 13 1 -0.000000172 0.000007224 -0.000000522 14 1 -0.000001271 0.000005084 0.000002383 15 16 0.000246397 -0.000116983 -0.000267121 16 8 0.000307370 -0.000035840 -0.000178290 17 8 -0.000081681 0.000010754 -0.000068319 18 1 0.000002897 0.000001412 0.000007018 19 1 -0.000003892 -0.000003441 0.000009181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307370 RMS 0.000079860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035656116 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 14.55087 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55087 2 -0.01986 -14.24774 3 -0.01981 -13.94460 4 -0.01975 -13.64146 5 -0.01970 -13.33832 6 -0.01963 -13.03517 7 -0.01957 -12.73202 8 -0.01949 -12.42887 9 -0.01941 -12.12571 10 -0.01933 -11.82256 11 -0.01924 -11.51941 12 -0.01915 -11.21626 13 -0.01905 -10.91311 14 -0.01894 -10.60996 15 -0.01883 -10.30682 16 -0.01871 -10.00367 17 -0.01857 -9.70053 18 -0.01844 -9.39738 19 -0.01828 -9.09423 20 -0.01812 -8.79107 21 -0.01795 -8.48791 22 -0.01775 -8.18475 23 -0.01754 -7.88159 24 -0.01732 -7.57843 25 -0.01707 -7.27527 26 -0.01680 -6.97211 27 -0.01650 -6.66896 28 -0.01618 -6.36581 29 -0.01582 -6.06267 30 -0.01543 -5.75954 31 -0.01501 -5.45640 32 -0.01455 -5.15327 33 -0.01404 -4.85013 34 -0.01349 -4.54699 35 -0.01288 -4.24384 36 -0.01222 -3.94068 37 -0.01150 -3.63752 38 -0.01071 -3.33436 39 -0.00985 -3.03119 40 -0.00891 -2.72802 41 -0.00791 -2.42486 42 -0.00683 -2.12170 43 -0.00569 -1.81855 44 -0.00451 -1.51541 45 -0.00330 -1.21229 46 -0.00214 -0.90919 47 -0.00109 -0.60611 48 -0.00031 -0.30306 49 0.00000 0.00000 50 -0.00040 0.30312 51 -0.00176 0.60621 52 -0.00420 0.90934 53 -0.00770 1.21248 54 -0.01201 1.51562 55 -0.01676 1.81874 56 -0.02154 2.12180 57 -0.02594 2.42469 58 -0.02968 2.72720 59 -0.03264 3.02925 60 -0.03489 3.33121 61 -0.03653 3.63289 62 -0.03770 3.93403 63 -0.03853 4.23559 64 -0.03914 4.53759 65 -0.03957 4.83939 66 -0.03989 5.14100 67 -0.04012 5.44281 68 -0.04028 5.74506 69 -0.04040 6.04769 70 -0.04048 6.35024 71 -0.04052 6.64902 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278894 -0.390059 2.029651 2 6 0 -0.259097 0.786711 1.655578 3 6 0 -1.343670 0.872717 0.662210 4 6 0 -1.860581 -0.408486 0.110658 5 6 0 -1.201118 -1.648184 0.557584 6 6 0 -0.199433 -1.643247 1.457717 7 1 0 -1.453930 3.006763 0.680385 8 1 0 1.084272 -0.448944 2.761507 9 1 0 0.089117 1.730101 2.077090 10 6 0 -1.819123 2.071192 0.284294 11 6 0 -2.884864 -0.465274 -0.756829 12 1 0 -1.566205 -2.576642 0.116650 13 1 0 0.285085 -2.561077 1.787359 14 1 0 -3.264194 -1.390131 -1.166528 15 16 0 1.778205 0.355718 -1.257206 16 8 0 1.298387 -0.771539 -1.948013 17 8 0 2.799755 0.656166 -0.337058 18 1 0 -2.609721 2.200994 -0.439864 19 1 0 -3.413978 0.404002 -1.118721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469253 1.473254 0.000000 4 C 2.874061 2.525871 1.487577 0.000000 5 C 2.437273 2.832262 2.527095 1.473596 0.000000 6 C 1.458213 2.438730 2.876140 2.469537 1.346713 7 H 4.044947 2.703194 2.136970 3.486242 4.663425 8 H 1.089823 2.134142 3.471129 3.962422 3.393886 9 H 2.129165 1.090372 2.188578 3.498818 3.922552 10 C 3.675010 2.442129 1.343584 2.486095 3.780261 11 C 4.216574 3.779131 2.485794 1.343472 2.441713 12 H 3.441673 3.922878 3.499319 2.188057 1.090755 13 H 2.184506 3.394287 3.963552 3.471146 2.134132 14 H 4.875365 4.661924 3.486141 2.136578 2.701007 15 S 3.688841 3.580595 3.701020 3.961796 4.023115 16 O 4.123919 4.223714 4.061687 3.788009 3.646101 17 O 3.612567 3.652974 4.267716 4.801319 4.702914 18 H 4.599582 3.452030 2.140508 2.770140 4.218440 19 H 4.917325 4.218587 2.770845 2.141157 3.452277 6 7 8 9 10 6 C 0.000000 7 H 4.878586 0.000000 8 H 2.184977 4.766073 0.000000 9 H 3.441854 2.441648 2.491385 0.000000 10 C 4.218693 1.079606 4.573551 2.640424 0.000000 11 C 3.674694 4.020970 5.304055 4.657825 2.941666 12 H 2.130200 5.612915 4.306669 5.013128 4.657728 13 H 1.088960 5.937206 2.459425 4.305411 5.305168 14 H 4.042709 5.101062 5.935019 5.612629 4.021676 15 S 3.908672 4.607494 4.156811 3.982396 4.273154 16 O 3.821300 5.362769 4.725409 4.891011 4.773173 17 O 4.183736 4.965313 3.710156 3.785367 4.870566 18 H 4.918180 1.800021 5.560264 3.720286 1.079953 19 H 4.600278 3.721954 6.001495 4.923761 2.700284 11 12 13 14 15 11 C 0.000000 12 H 2.638125 0.000000 13 H 4.573168 2.493749 0.000000 14 H 1.080327 2.436703 4.763817 0.000000 15 S 4.761157 4.655244 4.472860 5.336854 0.000000 16 O 4.360311 3.965744 4.264062 4.670174 1.406466 17 O 5.809366 5.451469 4.602974 6.453436 1.407304 18 H 2.699102 4.921833 6.001479 3.721902 4.829802 19 H 1.080077 3.718151 5.560581 1.801010 5.194254 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 5.136514 5.626677 0.000000 19 H 4.927069 6.267780 2.082512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605161 0.6738234 0.6572321 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23796 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195184 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150276 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157381 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842381 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849236 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844238 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374987 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349385 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846345 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848652 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841785 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855457 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.568621 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576794 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840901 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843013 Mulliken charges: 1 1 C -0.122161 2 C -0.195184 3 C 0.060956 4 C 0.045841 5 C -0.150276 6 C -0.157381 7 H 0.157619 8 H 0.150764 9 H 0.155762 10 C -0.374987 11 C -0.349385 12 H 0.153655 13 H 0.151348 14 H 0.158215 15 S 1.144543 16 O -0.568621 17 O -0.576794 18 H 0.159099 19 H 0.156987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028603 2 C -0.039422 3 C 0.060956 4 C 0.045841 5 C 0.003379 6 C -0.006033 10 C -0.058269 11 C -0.034183 15 S 1.144543 16 O -0.568621 17 O -0.576794 APT charges: 1 1 C -0.122161 2 C -0.195184 3 C 0.060956 4 C 0.045841 5 C -0.150276 6 C -0.157381 7 H 0.157619 8 H 0.150764 9 H 0.155762 10 C -0.374987 11 C -0.349385 12 H 0.153655 13 H 0.151348 14 H 0.158215 15 S 1.144543 16 O -0.568621 17 O -0.576794 18 H 0.159099 19 H 0.156987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028603 2 C -0.039422 3 C 0.060956 4 C 0.045841 5 C 0.003379 6 C -0.006033 10 C -0.058269 11 C -0.034183 15 S 1.144543 16 O -0.568621 17 O -0.576794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0529 Y= 0.8426 Z= -0.3462 Tot= 1.3923 N-N= 3.270391506714D+02 E-N=-5.827103028116D+02 KE=-3.416345606075D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.879 4.328 93.093 49.899 11.133 61.120 This type of calculation cannot be archived. In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 6 minutes 17.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 11:02:06 2017.