Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10212. 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 17-Dec-2017 ****************************************** %lindaworkers=:1 %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.ch k SetLPE: input flags="" SetLPE: new flags=" -nodelist "chws-137"" Will use up to 1 processors via Linda. Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(1,7)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=1,102=7/1,23; 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=1,102=7/23(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=1,102=7/23(-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 -0.77399 1.25387 0. C -0.77399 -0.20598 0. C -1.91959 -0.88963 0.58649 C -2.97078 -0.20004 1.09171 C -2.97078 1.24794 1.09171 C -1.91959 1.93753 0.58648 C 0.36722 1.93715 -0.34558 C 0.36721 -0.88926 -0.34557 H -1.90185 -1.97938 0.58633 H -3.83753 -0.70787 1.51354 H -3.83753 1.75578 1.51353 H -1.90185 3.02728 0.58632 H 1.0596 1.61621 -1.11808 H 1.0596 -0.56833 -1.11807 H 0.48361 -1.94163 -0.11308 H 0.48361 2.98952 -0.1131 S 1.69283 0.52395 1.01574 O 3.0078 0.52395 0.46481 O 1.30388 0.52396 2.38552 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 -0.773994 1.253870 0.000000 2 6 0 -0.773995 -0.205976 0.000004 3 6 0 -1.919594 -0.889631 0.586486 4 6 0 -2.970782 -0.200041 1.091713 5 6 0 -2.970781 1.247943 1.091709 6 6 0 -1.919592 1.937529 0.586479 7 6 0 0.367215 1.937153 -0.345576 8 6 0 0.367213 -0.889263 -0.345568 9 1 0 -1.901854 -1.979378 0.586330 10 1 0 -3.837532 -0.707874 1.513535 11 1 0 -3.837529 1.755780 1.513529 12 1 0 -1.901850 3.027276 0.586317 13 1 0 1.059600 1.616210 -1.118077 14 1 0 1.059599 -0.568325 -1.118069 15 1 0 0.483611 -1.941626 -0.113081 16 1 0 0.483614 2.989517 -0.113095 17 16 0 1.692834 0.523949 1.015737 18 8 0 3.007800 0.523947 0.464808 19 8 0 1.303876 0.523959 2.385515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457307 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452506 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216114 9 H 3.474154 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453685 2.137976 1.089534 2.180462 11 H 3.453684 3.940112 3.396481 2.180462 1.089533 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.177947 2.816476 4.249750 4.942258 4.611154 14 H 2.816476 2.177947 3.447367 4.611154 4.942258 15 H 3.435921 2.146356 2.715047 4.051849 4.853627 16 H 2.146355 3.435920 4.616558 4.853627 4.051849 17 S 2.765818 2.765818 3.902832 4.720090 4.720089 18 O 3.879536 3.879537 5.127594 6.054801 6.054800 19 O 3.246690 3.246693 3.952910 4.524467 4.524465 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137975 4.600982 5.303994 4.307893 2.463654 12 H 1.089891 2.684297 4.621291 5.006654 4.307893 13 H 3.447367 1.085891 2.711746 4.960188 6.025666 14 H 4.249749 2.711745 1.085890 3.696789 5.561178 15 H 4.616558 3.887484 1.084005 2.486171 4.779153 16 H 2.715047 1.084005 3.887483 5.556039 5.915144 17 S 3.902831 2.368034 2.368035 4.401456 5.687718 18 O 5.127593 3.102670 3.102672 5.512359 7.033902 19 O 3.952905 3.214546 3.214553 4.447524 5.358343 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561178 3.696789 0.000000 14 H 6.025665 4.960187 2.184535 0.000000 15 H 5.915143 5.556039 3.741654 1.796585 0.000000 16 H 4.779152 2.486170 1.796586 3.741654 4.931143 17 S 5.687717 4.401454 2.479351 2.479350 2.969093 18 O 7.033901 5.512357 2.737526 2.737525 3.575547 19 O 5.358338 4.447515 3.678021 3.678023 3.604848 16 17 18 19 16 H 0.000000 17 S 2.969091 0.000000 18 O 3.575545 1.425713 0.000000 19 O 3.604838 1.423931 2.567581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052788 0.7011206 0.6546370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117072151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173710540E-02 A.U. after 19 cycles NFock= 18 Conv=0.86D-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=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.76D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412628 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659635 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672866 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643900 Mulliken charges: 1 1 C 0.051210 2 C 0.051208 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412628 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165884 16 H 0.165884 17 S 1.340365 18 O -0.672866 19 O -0.643900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051210 2 C 0.051208 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071039 17 S 1.340365 18 O -0.672866 19 O -0.643900 APT charges: 1 1 C 0.051210 2 C 0.051208 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412628 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165884 16 H 0.165884 17 S 1.340365 18 O -0.672866 19 O -0.643900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051210 2 C 0.051208 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071039 17 S 1.340365 18 O -0.672866 19 O -0.643900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117072151D+02 E-N=-6.035223365674D+02 KE=-3.434125130022D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 -27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005837 0.000004758 -0.000002621 2 6 0.000005902 -0.000005160 -0.000002671 3 6 -0.000002476 -0.000000108 0.000002259 4 6 0.000001335 -0.000002773 -0.000000606 5 6 0.000001500 0.000002698 -0.000000447 6 6 -0.000002291 0.000000297 0.000002043 7 6 -0.000008620 0.000000554 -0.000004558 8 6 -0.000008922 -0.000000566 -0.000004193 9 1 -0.000000067 -0.000000063 -0.000000083 10 1 -0.000000128 -0.000000136 0.000000016 11 1 -0.000000417 0.000000180 0.000000090 12 1 -0.000000137 0.000000073 -0.000000021 13 1 0.000000498 -0.000000117 0.000001967 14 1 0.000000742 0.000000210 0.000001644 15 1 0.000000409 0.000000661 0.000000454 16 1 0.000000498 -0.000000549 0.000000463 17 16 0.000005277 0.000000137 0.000005210 18 8 0.000001087 -0.000000031 -0.000000166 19 8 -0.000000025 -0.000000065 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008922 RMS 0.000002754 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: 1 7 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 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 -0.701729 0.727122 -0.663486 2 6 0 -0.701730 -0.727127 -0.663482 3 6 0 -1.843979 -1.412901 -0.080258 4 6 0 -2.896775 -0.722804 0.426034 5 6 0 -2.896774 0.722808 0.426030 6 6 0 -1.843977 1.412901 -0.080265 7 6 0 0.453935 1.404514 -0.998333 8 6 0 0.453933 -1.404522 -0.998325 9 1 0 -1.826515 -2.502516 -0.080264 10 1 0 -3.762678 -1.232230 0.847600 11 1 0 -3.762675 1.232238 0.847594 12 1 0 -1.826511 2.502516 -0.080277 13 1 0 1.125757 1.095227 -1.794441 14 1 0 1.125756 -1.095241 -1.794433 15 1 0 0.572225 -2.455241 -0.758551 16 1 0 0.572228 2.455234 -0.758565 17 16 0 1.758992 0.000000 0.341453 18 8 0 3.080200 -0.000002 -0.198873 19 8 0 1.379332 0.000010 1.716063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454249 0.000000 3 C 2.494913 1.454362 0.000000 4 C 2.847379 2.450568 1.356814 0.000000 5 C 2.450568 2.847378 2.434330 1.445613 0.000000 6 C 1.454362 2.494912 2.825803 2.434330 1.356814 7 C 1.380776 2.447770 3.749813 4.216819 3.704157 8 C 2.447771 1.380776 2.474533 3.704157 4.216818 9 H 3.469273 2.181122 1.089755 2.137561 3.435768 10 H 3.935968 3.450782 2.138918 1.089505 2.179377 11 H 3.450781 3.935967 3.396920 2.179377 1.089504 12 H 2.181121 3.469272 3.915456 3.435769 2.137561 13 H 2.180428 2.817757 4.248348 4.941306 4.609765 14 H 2.817756 2.180427 3.443636 4.609765 4.941305 15 H 3.429203 2.149042 2.717461 4.054447 4.851513 16 H 2.149041 3.429203 4.610925 4.851513 4.054447 17 S 2.755678 2.755678 3.893010 4.712299 4.712299 18 O 3.879119 3.879120 5.124245 6.052865 6.052865 19 O 3.243726 3.243729 3.951306 4.524568 4.524566 6 7 8 9 10 6 C 0.000000 7 C 2.474534 0.000000 8 C 3.749813 2.809036 0.000000 9 H 3.915456 4.616079 2.692373 0.000000 10 H 3.396920 5.304688 4.606184 2.494651 0.000000 11 H 2.138917 4.606183 5.304687 4.307902 2.464468 12 H 1.089755 2.692373 4.616079 5.005032 4.307902 13 H 3.443636 1.086642 2.708117 4.959644 6.024469 14 H 4.248348 2.708116 1.086641 3.692520 5.558407 15 H 4.610925 3.869005 1.084202 2.493244 4.781931 16 H 2.717461 1.084202 3.869005 5.549176 5.913423 17 S 3.893009 2.338987 2.338988 4.392755 5.680090 18 O 5.124244 3.083678 3.083680 5.509311 7.031250 19 O 3.951300 3.193265 3.193271 4.445996 5.358442 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.558407 3.692520 0.000000 14 H 6.024468 4.959643 2.190468 0.000000 15 H 5.913422 5.549175 3.739692 1.796955 0.000000 16 H 4.781930 2.493243 1.796956 3.739691 4.910475 17 S 5.680088 4.392753 2.482449 2.482448 2.940516 18 O 7.031248 5.509309 2.750493 2.750493 3.554065 19 O 5.358438 4.445988 3.686115 3.686117 3.578183 16 17 18 19 16 H 0.000000 17 S 2.940514 0.000000 18 O 3.554063 1.427425 0.000000 19 O 3.578174 1.426077 2.561237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207347 0.7029743 0.6560900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0026190406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.140751 -0.990120 -1.257234 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370015901706E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-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 -0.001042037 -0.000967551 0.000635792 2 6 -0.001041971 0.000967154 0.000635737 3 6 0.000520613 0.000139333 -0.000490851 4 6 -0.000229750 0.000524534 -0.000003458 5 6 -0.000229587 -0.000524608 -0.000003297 6 6 0.000520798 -0.000139146 -0.000491068 7 6 0.003545675 -0.002003435 0.002769649 8 6 0.003545377 0.002003433 0.002770005 9 1 0.000018163 0.000016581 -0.000015620 10 1 0.000014843 -0.000004774 -0.000004468 11 1 0.000014553 0.000004818 -0.000004394 12 1 0.000018092 -0.000016571 -0.000015559 13 1 -0.000362935 0.000212086 -0.000125954 14 1 -0.000362694 -0.000211995 -0.000126274 15 1 0.000221744 0.000203382 0.000294898 16 1 0.000221832 -0.000203268 0.000294910 17 16 -0.005022738 0.000000154 -0.005389606 18 8 -0.000665637 -0.000000037 0.000506970 19 8 0.000315659 -0.000000091 -0.001237413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389606 RMS 0.001404456 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 = 0.000004811 at pt 43 Maximum DWI gradient std dev = 0.055052072 at pt 41 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 -0.704694 0.723807 -0.661237 2 6 0 -0.704695 -0.723811 -0.661233 3 6 0 -1.842512 -1.412146 -0.081962 4 6 0 -2.897388 -0.721188 0.425865 5 6 0 -2.897387 0.721192 0.425862 6 6 0 -1.842510 1.412146 -0.081969 7 6 0 0.467050 1.395679 -0.986126 8 6 0 0.467048 -1.395687 -0.986118 9 1 0 -1.825538 -2.501596 -0.081215 10 1 0 -3.762019 -1.232678 0.847427 11 1 0 -3.762017 1.232685 0.847421 12 1 0 -1.825535 2.501596 -0.081227 13 1 0 1.114949 1.100660 -1.807485 14 1 0 1.114949 -1.100673 -1.807478 15 1 0 0.584118 -2.445670 -0.741879 16 1 0 0.584122 2.445663 -0.741893 17 16 0 1.751047 0.000000 0.332925 18 8 0 3.078199 -0.000002 -0.197268 19 8 0 1.380361 0.000010 1.712308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447618 0.000000 3 C 2.488470 1.450513 0.000000 4 C 2.842131 2.447385 1.359439 0.000000 5 C 2.447385 2.842131 2.433471 1.442381 0.000000 6 C 1.450513 2.488470 2.824293 2.433471 1.359439 7 C 1.389226 2.443518 3.746395 4.218328 3.710536 8 C 2.443518 1.389226 2.480290 3.710536 4.218327 9 H 3.463515 2.180190 1.089582 2.139122 3.433999 10 H 3.930793 3.447061 2.140206 1.089460 2.177823 11 H 3.447061 3.930793 3.397556 2.177823 1.089460 12 H 2.180190 3.463515 3.913779 3.433999 2.139122 13 H 2.183347 2.820230 4.247141 4.940226 4.607676 14 H 2.820230 2.183347 3.438167 4.607676 4.940226 15 H 3.422444 2.152287 2.718860 4.056889 4.849073 16 H 2.152287 3.422444 4.605079 4.849074 4.056890 17 S 2.746438 2.746439 3.883292 4.704966 4.704965 18 O 3.879361 3.879362 5.120629 6.051119 6.051119 19 O 3.241150 3.241153 3.949747 4.524842 4.524840 6 7 8 9 10 6 C 0.000000 7 C 2.480290 0.000000 8 C 3.746394 2.791366 0.000000 9 H 3.913779 4.611244 2.701451 0.000000 10 H 3.397556 5.306147 4.612317 2.494492 0.000000 11 H 2.140206 4.612317 5.306147 4.307803 2.465362 12 H 1.089582 2.701451 4.611244 5.003191 4.307803 13 H 3.438168 1.086941 2.706690 4.960113 6.023109 14 H 4.247141 2.706689 1.086941 3.686330 5.554346 15 H 4.605079 3.850886 1.084353 2.499210 4.783948 16 H 2.718860 1.084353 3.850886 5.542411 5.911435 17 S 3.883291 2.310079 2.310080 4.384228 5.672575 18 O 5.120628 3.064036 3.064038 5.506185 7.028475 19 O 3.949741 3.172314 3.172319 4.444383 5.358321 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554346 3.686330 0.000000 14 H 6.023109 4.960113 2.201333 0.000000 15 H 5.911435 5.542411 3.740822 1.796190 0.000000 16 H 4.783948 2.499210 1.796190 3.740822 4.891333 17 S 5.672574 4.384226 2.489463 2.489463 2.915172 18 O 7.028474 5.506183 2.767418 2.767418 3.535297 19 O 5.358318 4.444375 3.697407 3.697410 3.555050 16 17 18 19 16 H 0.000000 17 S 2.915170 0.000000 18 O 3.535296 1.429138 0.000000 19 O 3.555042 1.428323 2.555218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360065 0.7046815 0.6575016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770309820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263624596192E-02 A.U. after 15 cycles NFock= 14 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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002107959 -0.001975948 0.001447557 2 6 -0.002107936 0.001975926 0.001447553 3 6 0.001056948 0.000385393 -0.001119665 4 6 -0.000484407 0.001129397 -0.000036315 5 6 -0.000484406 -0.001129380 -0.000036293 6 6 0.001056953 -0.000385397 -0.001119683 7 6 0.007997326 -0.004962025 0.006701038 8 6 0.007997331 0.004962054 0.006701018 9 1 0.000045929 0.000042685 -0.000039186 10 1 0.000035985 -0.000017577 -0.000004046 11 1 0.000035983 0.000017577 -0.000004045 12 1 0.000045928 -0.000042685 -0.000039186 13 1 -0.000713492 0.000392545 -0.000447675 14 1 -0.000713490 -0.000392547 -0.000447665 15 1 0.000536539 0.000453532 0.000725926 16 1 0.000536536 -0.000453525 0.000725926 17 16 -0.011913339 0.000000114 -0.012764733 18 8 -0.001569514 -0.000000034 0.001176849 19 8 0.000749086 -0.000000105 -0.002867372 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764733 RMS 0.003290586 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 = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025486076 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # 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 -0.708098 0.720446 -0.658744 2 6 0 -0.708099 -0.720451 -0.658740 3 6 0 -1.840867 -1.411414 -0.083865 4 6 0 -2.898148 -0.719310 0.425759 5 6 0 -2.898147 0.719314 0.425756 6 6 0 -1.840865 1.411414 -0.083872 7 6 0 0.480592 1.386915 -0.974160 8 6 0 0.480590 -1.386923 -0.974152 9 1 0 -1.824592 -2.500686 -0.081996 10 1 0 -3.761263 -1.233143 0.847434 11 1 0 -3.761261 1.233150 0.847427 12 1 0 -1.824588 2.500686 -0.082009 13 1 0 1.102868 1.107441 -1.820757 14 1 0 1.102867 -1.107454 -1.820749 15 1 0 0.595012 -2.436637 -0.726787 16 1 0 0.595016 2.436630 -0.726801 17 16 0 1.743282 0.000000 0.324601 18 8 0 3.076158 -0.000002 -0.195759 19 8 0 1.381318 0.000009 1.708627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481629 1.446055 0.000000 4 C 2.836436 2.443861 1.362559 0.000000 5 C 2.443861 2.836436 2.432603 1.438624 0.000000 6 C 1.446055 2.481629 2.822828 2.432603 1.362559 7 C 1.398803 2.439973 3.743320 4.220408 3.717705 8 C 2.439973 1.398803 2.486438 3.717705 4.220407 9 H 3.457585 2.179089 1.089395 2.140944 3.432016 10 H 3.925163 3.442852 2.141733 1.089404 2.175976 11 H 3.442852 3.925163 3.398373 2.175976 1.089404 12 H 2.179088 3.457585 3.912134 3.432016 2.140944 13 H 2.186237 2.823309 4.245822 4.938824 4.604952 14 H 2.823309 2.186237 3.431433 4.604952 4.938824 15 H 3.416124 2.155927 2.719915 4.059525 4.846704 16 H 2.155927 3.416124 4.599385 4.846705 4.059525 17 S 2.737749 2.737750 3.873637 4.697927 4.697926 18 O 3.879947 3.879948 5.116810 6.049465 6.049464 19 O 3.238693 3.238696 3.948117 4.525153 4.525150 6 7 8 9 10 6 C 0.000000 7 C 2.486438 0.000000 8 C 3.743320 2.773838 0.000000 9 H 3.912134 4.606872 2.711139 0.000000 10 H 3.398373 5.308130 4.618998 2.494234 0.000000 11 H 2.141733 4.618998 5.308129 4.307674 2.466293 12 H 1.089395 2.711139 4.606872 5.001372 4.307674 13 H 3.431433 1.087225 2.706625 4.961037 6.021407 14 H 4.245822 2.706625 1.087225 3.678909 5.549303 15 H 4.599384 3.833254 1.084519 2.504863 4.785781 16 H 2.719915 1.084519 3.833254 5.536006 5.909536 17 S 3.873635 2.281381 2.281383 4.375897 5.665158 18 O 5.116809 3.044078 3.044079 5.503063 7.025611 19 O 3.948112 3.151534 3.151539 4.442710 5.358028 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549303 3.678909 0.000000 14 H 6.021407 4.961037 2.214896 0.000000 15 H 5.909535 5.536006 3.743685 1.794825 0.000000 16 H 4.785782 2.504863 1.794825 3.743685 4.873268 17 S 5.665157 4.375895 2.497822 2.497822 2.891564 18 O 7.025611 5.503062 2.785843 2.785843 3.517849 19 O 5.358025 4.442702 3.709514 3.709516 3.533662 16 17 18 19 16 H 0.000000 17 S 2.891562 0.000000 18 O 3.517848 1.430850 0.000000 19 O 3.533653 1.430576 2.549347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511276 0.7063151 0.6588667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413896777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610159123880E-03 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 -0.003434070 -0.003028625 0.002538415 2 6 -0.003434057 0.003028625 0.002538406 3 6 0.001728432 0.000671292 -0.001964110 4 6 -0.000842820 0.001954823 -0.000063515 5 6 -0.000842823 -0.001954807 -0.000063496 6 6 0.001728429 -0.000671306 -0.001964120 7 6 0.013393724 -0.008526833 0.011342970 8 6 0.013393736 0.008526874 0.011342937 9 1 0.000077712 0.000073189 -0.000057480 10 1 0.000066520 -0.000036106 0.000006927 11 1 0.000066521 0.000036107 0.000006927 12 1 0.000077712 -0.000073188 -0.000057483 13 1 -0.001153709 0.000664524 -0.000858450 14 1 -0.001153706 -0.000664527 -0.000858446 15 1 0.000859515 0.000735546 0.001165380 16 1 0.000859510 -0.000735538 0.001165382 17 16 -0.019850319 0.000000117 -0.021294084 18 8 -0.002719633 -0.000000036 0.001877927 19 8 0.001179325 -0.000000131 -0.004804086 ------------------------------------------------------------------- Cartesian Forces: Max 0.021294084 RMS 0.005514266 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 = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.010990385 at pt 15 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 -0.711633 0.717340 -0.656050 2 6 0 -0.711634 -0.717344 -0.656047 3 6 0 -1.839121 -1.410717 -0.085920 4 6 0 -2.899015 -0.717270 0.425680 5 6 0 -2.899014 0.717273 0.425676 6 6 0 -1.839119 1.410717 -0.085927 7 6 0 0.494351 1.378112 -0.962299 8 6 0 0.494349 -1.378120 -0.962291 9 1 0 -1.823688 -2.499811 -0.082643 10 1 0 -3.760425 -1.233640 0.847588 11 1 0 -3.760423 1.233647 0.847582 12 1 0 -1.823685 2.499811 -0.082656 13 1 0 1.090058 1.115165 -1.833480 14 1 0 1.090058 -1.115179 -1.833473 15 1 0 0.605344 -2.427891 -0.712679 16 1 0 0.605348 2.427885 -0.712693 17 16 0 1.735627 0.000000 0.316379 18 8 0 3.074021 -0.000002 -0.194350 19 8 0 1.382190 0.000009 1.704902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434684 0.000000 3 C 2.474855 1.441194 0.000000 4 C 2.830704 2.440240 1.366008 0.000000 5 C 2.440240 2.830704 2.431758 1.434543 0.000000 6 C 1.441194 2.474855 2.821434 2.431758 1.366008 7 C 1.408831 2.437032 3.740415 4.222800 3.725333 8 C 2.437032 1.408831 2.492824 3.725333 4.222800 9 H 3.451887 2.177762 1.089208 2.142936 3.429920 10 H 3.919488 3.438402 2.143409 1.089345 2.173960 11 H 3.438402 3.919488 3.399336 2.173960 1.089345 12 H 2.177762 3.451887 3.910560 3.429920 2.142936 13 H 2.188766 2.826753 4.244307 4.937036 4.601609 14 H 2.826753 2.188766 3.423649 4.601609 4.937036 15 H 3.410295 2.159539 2.720824 4.062342 4.844424 16 H 2.159539 3.410295 4.593815 4.844424 4.062342 17 S 2.729336 2.729337 3.864039 4.691090 4.691090 18 O 3.880582 3.880583 5.112811 6.047815 6.047814 19 O 3.236164 3.236167 3.946396 4.525441 4.525439 6 7 8 9 10 6 C 0.000000 7 C 2.492825 0.000000 8 C 3.740414 2.756232 0.000000 9 H 3.910560 4.602759 2.721262 0.000000 10 H 3.399337 5.310372 4.625974 2.493886 0.000000 11 H 2.143409 4.625974 5.310372 4.307548 2.467287 12 H 1.089208 2.721262 4.602759 4.999622 4.307548 13 H 3.423649 1.087642 2.707455 4.962197 6.019319 14 H 4.244307 2.707454 1.087642 3.670494 5.543402 15 H 4.593815 3.815795 1.084733 2.510442 4.787548 16 H 2.720824 1.084733 3.815795 5.529861 5.907724 17 S 3.864037 2.252771 2.252772 4.367723 5.657794 18 O 5.112810 3.023845 3.023846 5.499916 7.022616 19 O 3.946391 3.130717 3.130722 4.440955 5.357553 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543401 3.670494 0.000000 14 H 6.019319 4.962198 2.230344 0.000000 15 H 5.907724 5.529861 3.747585 1.792858 0.000000 16 H 4.787548 2.510442 1.792858 3.747584 4.855776 17 S 5.657794 4.367720 2.506441 2.506441 2.868999 18 O 7.022616 5.499914 2.804720 2.804720 3.501096 19 O 5.357549 4.440947 3.721433 3.721436 3.513245 16 17 18 19 16 H 0.000000 17 S 2.868997 0.000000 18 O 3.501094 1.432530 0.000000 19 O 3.513236 1.432799 2.543511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662482 0.7079198 0.6602024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031449273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246430332322E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004654714 -0.003723464 0.003772424 2 6 -0.004654705 0.003723482 0.003772413 3 6 0.002408711 0.000908382 -0.002886116 4 6 -0.001249939 0.002831100 -0.000104888 5 6 -0.001249937 -0.002831090 -0.000104869 6 6 0.002408706 -0.000908396 -0.002886130 7 6 0.018855032 -0.012194035 0.016054465 8 6 0.018855046 0.012194100 0.016054410 9 1 0.000104441 0.000098891 -0.000068598 10 1 0.000101011 -0.000058312 0.000024726 11 1 0.000101010 0.000058314 0.000024728 12 1 0.000104440 -0.000098893 -0.000068601 13 1 -0.001601153 0.000976768 -0.001203314 14 1 -0.001601147 -0.000976766 -0.001203313 15 1 0.001175359 0.001012023 0.001578721 16 1 0.001175350 -0.001012015 0.001578715 17 16 -0.027737506 0.000000092 -0.029880783 18 8 -0.004041919 -0.000000033 0.002482433 19 8 0.001501915 -0.000000148 -0.006936423 ------------------------------------------------------------------- Cartesian Forces: Max 0.029880783 RMS 0.007754371 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 = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007489985 at pt 12 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 -0.715012 0.714705 -0.653195 2 6 0 -0.715013 -0.714710 -0.653191 3 6 0 -1.837364 -1.410074 -0.088070 4 6 0 -2.899945 -0.715172 0.425588 5 6 0 -2.899944 0.715176 0.425584 6 6 0 -1.837362 1.410074 -0.088077 7 6 0 0.508146 1.369170 -0.950401 8 6 0 0.508144 -1.369178 -0.950393 9 1 0 -1.822846 -2.498998 -0.083192 10 1 0 -3.759525 -1.234181 0.847848 11 1 0 -3.759524 1.234188 0.847842 12 1 0 -1.822842 2.498998 -0.083205 13 1 0 1.077019 1.123477 -1.845025 14 1 0 1.077019 -1.123491 -1.845017 15 1 0 0.615532 -2.419211 -0.699001 16 1 0 0.615535 2.419204 -0.699015 17 16 0 1.728013 0.000000 0.308156 18 8 0 3.071734 -0.000002 -0.193031 19 8 0 1.382967 0.000009 1.701017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468547 1.436163 0.000000 4 C 2.825288 2.436738 1.369602 0.000000 5 C 2.436738 2.825288 2.430968 1.430348 0.000000 6 C 1.436163 2.468547 2.820147 2.430968 1.369602 7 C 1.418722 2.434544 3.737543 4.225270 3.733111 8 C 2.434544 1.418722 2.499336 3.733111 4.225270 9 H 3.446750 2.176207 1.089032 2.145002 3.427814 10 H 3.914122 3.433952 2.145131 1.089290 2.171907 11 H 3.433952 3.914122 3.400405 2.171907 1.089290 12 H 2.176207 3.446750 3.909102 3.427814 2.145002 13 H 2.190646 2.830332 4.242570 4.934831 4.597674 14 H 2.830332 2.190646 3.415058 4.597675 4.934831 15 H 3.404978 2.162816 2.721818 4.065344 4.842277 16 H 2.162816 3.404978 4.588392 4.842277 4.065345 17 S 2.720914 2.720914 3.854506 4.684363 4.684362 18 O 3.880980 3.880981 5.108675 6.046082 6.046082 19 O 3.233361 3.233364 3.944578 4.525653 4.525651 6 7 8 9 10 6 C 0.000000 7 C 2.499336 0.000000 8 C 3.737542 2.738347 0.000000 9 H 3.909102 4.598728 2.731674 0.000000 10 H 3.400405 5.312641 4.633023 2.493457 0.000000 11 H 2.145131 4.633023 5.312641 4.307462 2.468369 12 H 1.089032 2.731675 4.598728 4.997996 4.307462 13 H 3.415058 1.088271 2.708748 4.963426 6.016833 14 H 4.242570 2.708747 1.088271 3.661320 5.536781 15 H 4.588391 3.798231 1.085034 2.516202 4.789381 16 H 2.721818 1.085035 3.798231 5.523917 5.906028 17 S 3.854504 2.224110 2.224111 4.359672 5.650447 18 O 5.108675 3.003369 3.003370 5.496722 7.019454 19 O 3.944573 3.109651 3.109656 4.439107 5.356898 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536780 3.661320 0.000000 14 H 6.016833 4.963426 2.246968 0.000000 15 H 5.906028 5.523916 3.751930 1.790311 0.000000 16 H 4.789381 2.516202 1.790311 3.751930 4.838415 17 S 5.650446 4.359670 2.514394 2.514394 2.846851 18 O 7.019454 5.496721 2.823150 2.823150 3.484466 19 O 5.356894 4.439099 3.732318 3.732321 3.493088 16 17 18 19 16 H 0.000000 17 S 2.846848 0.000000 18 O 3.484465 1.434147 0.000000 19 O 3.493080 1.434963 2.537588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815249 0.7095383 0.6615251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0691015191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651346552394E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005338101 -0.003810161 0.004953928 2 6 -0.005338087 0.003810185 0.004953914 3 6 0.002924375 0.001034046 -0.003703034 4 6 -0.001613610 0.003529943 -0.000191111 5 6 -0.001613617 -0.003529929 -0.000191090 6 6 0.002924370 -0.001034071 -0.003703042 7 6 0.023429293 -0.015507386 0.020255182 8 6 0.023429316 0.015507479 0.020255121 9 1 0.000119186 0.000112748 -0.000074220 10 1 0.000132621 -0.000081128 0.000043220 11 1 0.000132623 0.000081129 0.000043220 12 1 0.000119185 -0.000112747 -0.000074222 13 1 -0.001951230 0.001255536 -0.001364940 14 1 -0.001951231 -0.001255542 -0.001364933 15 1 0.001470644 0.001259684 0.001947091 16 1 0.001470636 -0.001259668 0.001947093 17 16 -0.034578389 0.000000098 -0.037525206 18 8 -0.005418981 -0.000000039 0.002905988 19 8 0.001650996 -0.000000177 -0.009112958 ------------------------------------------------------------------- Cartesian Forces: Max 0.037525206 RMS 0.009704787 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919445 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22130 # 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 -0.718031 0.712629 -0.650203 2 6 0 -0.718032 -0.712634 -0.650199 3 6 0 -1.835667 -1.409503 -0.090265 4 6 0 -2.900901 -0.713109 0.425450 5 6 0 -2.900900 0.713113 0.425447 6 6 0 -1.835665 1.409503 -0.090272 7 6 0 0.521837 1.360038 -0.938374 8 6 0 0.521835 -1.360046 -0.938366 9 1 0 -1.822087 -2.498272 -0.083679 10 1 0 -3.758588 -1.234771 0.848173 11 1 0 -3.758586 1.234778 0.848167 12 1 0 -1.822083 2.498272 -0.083692 13 1 0 1.064204 1.132073 -1.854925 14 1 0 1.064204 -1.132087 -1.854918 15 1 0 0.625875 -2.410448 -0.685343 16 1 0 0.625878 2.410442 -0.685357 17 16 0 1.720394 0.000000 0.299855 18 8 0 3.069263 -0.000002 -0.191797 19 8 0 1.383640 0.000009 1.696886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462943 1.431175 0.000000 4 C 2.820404 2.433504 1.373190 0.000000 5 C 2.433504 2.820404 2.430263 1.426221 0.000000 6 C 1.431175 2.462943 2.819006 2.430263 1.373190 7 C 1.428094 2.432342 3.734632 4.227657 3.740808 8 C 2.432342 1.428094 2.505901 3.740808 4.227657 9 H 3.442350 2.174485 1.088873 2.147059 3.425790 10 H 3.909282 3.429684 2.146817 1.089245 2.169925 11 H 3.429684 3.909282 3.401543 2.169925 1.089245 12 H 2.174485 3.442350 3.907804 3.425790 2.147059 13 H 2.191723 2.833844 4.240624 4.932227 4.593220 14 H 2.833844 2.191723 3.405908 4.593220 4.932227 15 H 3.400137 2.165616 2.723086 4.068534 4.840312 16 H 2.165616 3.400137 4.583156 4.840313 4.068534 17 S 2.712262 2.712263 3.845057 4.677677 4.677676 18 O 3.880924 3.880925 5.104444 6.044201 6.044201 19 O 3.230119 3.230122 3.942660 4.525745 4.525743 6 7 8 9 10 6 C 0.000000 7 C 2.505901 0.000000 8 C 3.734632 2.720085 0.000000 9 H 3.907804 4.594675 2.742265 0.000000 10 H 3.401543 5.314774 4.639983 2.492955 0.000000 11 H 2.146817 4.639983 5.314774 4.307439 2.469549 12 H 1.088873 2.742265 4.594675 4.996544 4.307439 13 H 3.405908 1.089127 2.710149 4.964614 6.013985 14 H 4.240624 2.710148 1.089127 3.651633 5.529608 15 H 4.583156 3.780399 1.085444 2.522346 4.791389 16 H 2.723086 1.085444 3.780399 5.518154 5.904475 17 S 3.845056 2.195325 2.195327 4.351739 5.643098 18 O 5.104443 2.982695 2.982696 5.493482 7.016106 19 O 3.942655 3.088199 3.088205 4.437173 5.356071 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 5.529608 3.651633 0.000000 14 H 6.013986 4.964615 2.264160 0.000000 15 H 5.904475 5.518153 3.756263 1.787245 0.000000 16 H 4.791389 2.522346 1.787245 3.756263 4.820890 17 S 5.643097 4.351737 2.520962 2.520962 2.824686 18 O 7.016105 5.493481 2.840396 2.840396 3.467562 19 O 5.356068 4.437165 3.741519 3.741522 3.472683 16 17 18 19 16 H 0.000000 17 S 2.824683 0.000000 18 O 3.467560 1.435677 0.000000 19 O 3.472674 1.437045 2.531491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970766 0.7112010 0.6628464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441724332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113513672310E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337212 -0.003364168 0.005967106 2 6 -0.005337202 0.003364197 0.005967095 3 6 0.003193724 0.001030063 -0.004306204 4 6 -0.001875369 0.003932448 -0.000336944 5 6 -0.001875381 -0.003932431 -0.000336918 6 6 0.003193717 -0.001030093 -0.004306212 7 6 0.026660743 -0.018195117 0.023647886 8 6 0.026660776 0.018195238 0.023647821 9 1 0.000120064 0.000113038 -0.000077605 10 1 0.000156602 -0.000101701 0.000057233 11 1 0.000156605 0.000101701 0.000057233 12 1 0.000120063 -0.000113036 -0.000077607 13 1 -0.002147056 0.001457023 -0.001319573 14 1 -0.002147058 -0.001457030 -0.001319568 15 1 0.001733215 0.001465445 0.002262673 16 1 0.001733206 -0.001465428 0.002262675 17 16 -0.039881957 0.000000095 -0.043711258 18 8 -0.006741604 -0.000000043 0.003124351 19 8 0.001614125 -0.000000201 -0.011202184 ------------------------------------------------------------------- Cartesian Forces: Max 0.043711258 RMS 0.011217908 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699455 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 -0.720572 0.711096 -0.647081 2 6 0 -0.720573 -0.711101 -0.647077 3 6 0 -1.834076 -1.409023 -0.092466 4 6 0 -2.901856 -0.711141 0.425243 5 6 0 -2.901855 0.711145 0.425239 6 6 0 -1.834074 1.409023 -0.092473 7 6 0 0.535327 1.350723 -0.926173 8 6 0 0.535325 -1.350731 -0.926166 9 1 0 -1.821433 -2.497652 -0.084137 10 1 0 -3.757636 -1.235404 0.848525 11 1 0 -3.757634 1.235411 0.848519 12 1 0 -1.821429 2.497652 -0.084150 13 1 0 1.051985 1.140728 -1.862904 14 1 0 1.051985 -1.140741 -1.862896 15 1 0 0.636536 -2.401536 -0.671450 16 1 0 0.636539 2.401529 -0.671464 17 16 0 1.712753 0.000000 0.291439 18 8 0 3.066588 -0.000002 -0.190649 19 8 0 1.384197 0.000009 1.692452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422197 0.000000 3 C 2.458129 1.426387 0.000000 4 C 2.816139 2.430611 1.376669 0.000000 5 C 2.430611 2.816139 2.429667 1.422286 0.000000 6 C 1.426387 2.458129 2.818046 2.429668 1.376669 7 C 1.436766 2.430288 3.731667 4.229874 3.748279 8 C 2.430288 1.436766 2.512472 3.748279 4.229874 9 H 3.438731 2.172685 1.088734 2.149047 3.423909 10 H 3.905056 3.425708 2.148416 1.089210 2.168083 11 H 3.425708 3.905056 3.402729 2.168083 1.089210 12 H 2.172685 3.438731 3.906705 3.423909 2.149047 13 H 2.191977 2.837158 4.238517 4.929289 4.588354 14 H 2.837158 2.191978 3.396431 4.588354 4.929289 15 H 3.395705 2.167927 2.724743 4.071902 4.838566 16 H 2.167927 3.395705 4.578153 4.838566 4.071902 17 S 2.703248 2.703248 3.835717 4.671000 4.671000 18 O 3.880280 3.880281 5.100146 6.042133 6.042132 19 O 3.226316 3.226319 3.940632 4.525683 4.525681 6 7 8 9 10 6 C 0.000000 7 C 2.512472 0.000000 8 C 3.731667 2.701455 0.000000 9 H 3.906705 4.590571 2.752953 0.000000 10 H 3.402729 5.316685 4.646756 2.492391 0.000000 11 H 2.148416 4.646757 5.316685 4.307492 2.470816 12 H 1.088734 2.752953 4.590571 4.995305 4.307492 13 H 3.396431 1.090182 2.711417 4.965718 6.010849 14 H 4.238517 2.711417 1.090182 3.641665 5.522066 15 H 4.578153 3.762257 1.085962 2.528989 4.793635 16 H 2.724743 1.085962 3.762257 5.512582 5.903086 17 S 3.835716 2.166417 2.166419 4.343938 5.635755 18 O 5.100145 2.961881 2.961882 5.490205 7.012570 19 O 3.940627 3.066302 3.066307 4.435160 5.355083 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522066 3.641665 0.000000 14 H 6.010849 4.965718 2.281469 0.000000 15 H 5.903086 5.512582 3.760292 1.783744 0.000000 16 H 4.793635 2.528989 1.783744 3.760291 4.803065 17 S 5.635754 4.343936 2.525681 2.525681 2.802280 18 O 7.012570 5.490204 2.855929 2.855928 3.450172 19 O 5.355079 4.435152 3.748621 3.748624 3.451731 16 17 18 19 16 H 0.000000 17 S 2.802278 0.000000 18 O 3.450171 1.437107 0.000000 19 O 3.451723 1.439023 2.525175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129720 0.7129255 0.6641723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311641199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167594211182E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004760235 -0.002625772 0.006790331 2 6 -0.004760228 0.002625811 0.006790324 3 6 0.003234504 0.000913259 -0.004675611 4 6 -0.002022353 0.004040548 -0.000539509 5 6 -0.002022359 -0.004040537 -0.000539486 6 6 0.003234496 -0.000913284 -0.004675621 7 6 0.028552488 -0.020154008 0.026178141 8 6 0.028552533 0.020154155 0.026178073 9 1 0.000109145 0.000101947 -0.000081723 10 1 0.000171438 -0.000118007 0.000063800 11 1 0.000171437 0.000118009 0.000063801 12 1 0.000109145 -0.000101949 -0.000081726 13 1 -0.002184245 0.001573365 -0.001109949 14 1 -0.002184246 -0.001573367 -0.001109946 15 1 0.001953213 0.001622479 0.002524170 16 1 0.001953201 -0.001622462 0.002524166 17 16 -0.043584609 0.000000068 -0.048332450 18 8 -0.007932605 -0.000000041 0.003146544 19 8 0.001409280 -0.000000215 -0.013113331 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332450 RMS 0.012281544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792201 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70985 # 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 -0.722583 0.710039 -0.643824 2 6 0 -0.722584 -0.710043 -0.643820 3 6 0 -1.832609 -1.408647 -0.094646 4 6 0 -2.902793 -0.709308 0.424945 5 6 0 -2.902792 0.709312 0.424941 6 6 0 -1.832607 1.408646 -0.094653 7 6 0 0.548553 1.341266 -0.913784 8 6 0 0.548551 -1.341274 -0.913776 9 1 0 -1.820900 -2.497152 -0.084596 10 1 0 -3.756689 -1.236072 0.848867 11 1 0 -3.756687 1.236079 0.848861 12 1 0 -1.820896 2.497152 -0.084609 13 1 0 1.040652 1.149292 -1.868839 14 1 0 1.040651 -1.149306 -1.868832 15 1 0 0.647584 -2.392463 -0.657166 16 1 0 0.647587 2.392456 -0.657180 17 16 0 1.705092 0.000000 0.282893 18 8 0 3.063705 -0.000002 -0.189596 19 8 0 1.384624 0.000009 1.687684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420082 0.000000 3 C 2.454095 1.421898 0.000000 4 C 2.812495 2.428080 1.379979 0.000000 5 C 2.428080 2.812495 2.429199 1.418619 0.000000 6 C 1.421898 2.454095 2.817293 2.429199 1.379979 7 C 1.444684 2.428279 3.728665 4.231883 3.755440 8 C 2.428279 1.444684 2.519015 3.755440 4.231883 9 H 3.435856 2.170895 1.088615 2.150933 3.422211 10 H 3.901445 3.422077 2.149902 1.089187 2.166418 11 H 3.422077 3.901444 3.403947 2.166418 1.089187 12 H 2.170895 3.435856 3.905829 3.422211 2.150933 13 H 2.191484 2.840212 4.236324 4.926114 4.583204 14 H 2.840212 2.191484 3.386830 4.583204 4.926114 15 H 3.391615 2.169810 2.726845 4.075433 4.837058 16 H 2.169810 3.391615 4.573423 4.837058 4.075433 17 S 2.693802 2.693802 3.826507 4.664322 4.664322 18 O 3.878976 3.878977 5.095801 6.039857 6.039856 19 O 3.221862 3.221865 3.938477 4.525438 4.525436 6 7 8 9 10 6 C 0.000000 7 C 2.519015 0.000000 8 C 3.728664 2.682540 0.000000 9 H 3.905829 4.586427 2.763673 0.000000 10 H 3.403947 5.318337 4.653286 2.491778 0.000000 11 H 2.149902 4.653286 5.318337 4.307625 2.472151 12 H 1.088615 2.763673 4.586427 4.994304 4.307625 13 H 3.386830 1.091396 2.712421 4.966745 6.007526 14 H 4.236324 2.712421 1.091396 3.631619 5.514334 15 H 4.573423 3.743847 1.086579 2.536180 4.796144 16 H 2.726845 1.086579 3.743847 5.507227 5.901867 17 S 3.826505 2.137431 2.137433 4.336293 5.628432 18 O 5.095800 2.940992 2.940993 5.486906 7.008854 19 O 3.938472 3.043948 3.043953 4.433077 5.353934 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514334 3.631619 0.000000 14 H 6.007526 4.966745 2.298598 0.000000 15 H 5.901867 5.507227 3.763865 1.779909 0.000000 16 H 4.796144 2.536180 1.779909 3.763865 4.784919 17 S 5.628431 4.336290 2.528301 2.528301 2.779552 18 O 7.008854 5.486905 2.869404 2.869404 3.432219 19 O 5.353931 4.433070 3.753402 3.753405 3.430083 16 17 18 19 16 H 0.000000 17 S 2.779550 0.000000 18 O 3.432217 1.438428 0.000000 19 O 3.430075 1.440881 2.518629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292425 0.7147211 0.6655044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9314135923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225349656322E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 -0.003807536 -0.001820487 0.007448912 2 6 -0.003807531 0.001820530 0.007448906 3 6 0.003109439 0.000716087 -0.004839268 4 6 -0.002066120 0.003915204 -0.000787833 5 6 -0.002066127 -0.003915195 -0.000787811 6 6 0.003109431 -0.000716113 -0.004839280 7 6 0.029308268 -0.021372518 0.027903214 8 6 0.029308326 0.021372692 0.027903152 9 1 0.000090182 0.000083047 -0.000088608 10 1 0.000177267 -0.000129047 0.000061818 11 1 0.000177267 0.000129049 0.000061818 12 1 0.000090181 -0.000083048 -0.000088611 13 1 -0.002087827 0.001617168 -0.000798762 14 1 -0.002087829 -0.001617169 -0.000798758 15 1 0.002123415 0.001728470 0.002732997 16 1 0.002123402 -0.001728449 0.002732994 17 16 -0.045813734 0.000000044 -0.051467732 18 8 -0.008943295 -0.000000040 0.002990151 19 8 0.001062822 -0.000000226 -0.014787300 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467732 RMS 0.012940339 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171066 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # 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 -0.724053 0.709371 -0.640415 2 6 0 -0.724053 -0.709375 -0.640411 3 6 0 -1.831273 -1.408380 -0.096789 4 6 0 -2.903700 -0.707630 0.424539 5 6 0 -2.903698 0.707634 0.424535 6 6 0 -1.831271 1.408380 -0.096796 7 6 0 0.561473 1.331730 -0.901201 8 6 0 0.561471 -1.331737 -0.901193 9 1 0 -1.820492 -2.496778 -0.085087 10 1 0 -3.755763 -1.236761 0.849165 11 1 0 -3.755761 1.236769 0.849159 12 1 0 -1.820489 2.496778 -0.085100 13 1 0 1.030415 1.157686 -1.872724 14 1 0 1.030414 -1.157700 -1.872717 15 1 0 0.659027 -2.383253 -0.642385 16 1 0 0.659029 2.383247 -0.642399 17 16 0 1.697420 0.000000 0.274220 18 8 0 3.060613 -0.000002 -0.188656 19 8 0 1.384903 0.000009 1.682561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417769 0.000000 4 C 2.809427 2.425897 1.383088 0.000000 5 C 2.425897 2.809426 2.428866 1.415264 0.000000 6 C 1.417769 2.450783 2.816761 2.428866 1.383088 7 C 1.451866 2.426252 3.725656 4.233674 3.762245 8 C 2.426252 1.451866 2.525503 3.762244 4.233673 9 H 3.433651 2.169187 1.088514 2.152698 3.420717 10 H 3.898403 3.418806 2.151265 1.089173 2.164947 11 H 3.418806 3.898402 3.405185 2.164947 1.089173 12 H 2.169187 3.433651 3.905191 3.420718 2.152698 13 H 2.190372 2.843004 4.234135 4.922812 4.577903 14 H 2.843004 2.190372 3.377279 4.577903 4.922812 15 H 3.387807 2.171355 2.729404 4.079100 4.835795 16 H 2.171355 3.387807 4.568997 4.835795 4.079100 17 S 2.683895 2.683896 3.817442 4.657643 4.657642 18 O 3.876982 3.876983 5.091416 6.037365 6.037364 19 O 3.216692 3.216694 3.936170 4.524985 4.524982 6 7 8 9 10 6 C 0.000000 7 C 2.525503 0.000000 8 C 3.725656 2.663467 0.000000 9 H 3.905191 4.582278 2.774365 0.000000 10 H 3.405185 5.319723 4.659537 2.491132 0.000000 11 H 2.151265 4.659537 5.319722 4.307836 2.473530 12 H 1.088514 2.774365 4.582278 4.993557 4.307836 13 H 3.377279 1.092728 2.713118 4.967739 6.004128 14 H 4.234135 2.713117 1.092728 3.621660 5.506576 15 H 4.568997 3.725265 1.087283 2.543911 4.798909 16 H 2.729404 1.087283 3.725265 5.502115 5.900814 17 S 3.817440 2.108434 2.108436 4.328824 5.621151 18 O 5.091415 2.920091 2.920092 5.483595 7.004971 19 O 3.936165 3.021150 3.021155 4.430924 5.352625 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 5.506576 3.621660 0.000000 14 H 6.004128 4.967739 2.315386 0.000000 15 H 5.900814 5.502115 3.766950 1.775846 0.000000 16 H 4.798909 2.543911 1.775845 3.766950 4.766500 17 S 5.621150 4.328821 2.528736 2.528736 2.756506 18 O 7.004971 5.483593 2.880631 2.880631 3.413704 19 O 5.352622 4.430916 3.755787 3.755789 3.407669 16 17 18 19 16 H 0.000000 17 S 2.756503 0.000000 18 O 3.413702 1.439635 0.000000 19 O 3.407661 1.442599 2.511863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458957 0.7165927 0.6668426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453329371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285051460296E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-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 -0.002666078 -0.001091049 0.007977358 2 6 -0.002666073 0.001091094 0.007977362 3 6 0.002884640 0.000472992 -0.004838762 4 6 -0.002025646 0.003628692 -0.001069532 5 6 -0.002025652 -0.003628683 -0.001069511 6 6 0.002884628 -0.000473015 -0.004838773 7 6 0.029159447 -0.021878853 0.028907492 8 6 0.029159519 0.021879051 0.028907441 9 1 0.000066992 0.000059785 -0.000099404 10 1 0.000175236 -0.000134476 0.000051077 11 1 0.000175236 0.000134477 0.000051077 12 1 0.000066990 -0.000059786 -0.000099407 13 1 -0.001892948 0.001608217 -0.000442632 14 1 -0.001892953 -0.001608217 -0.000442628 15 1 0.002239440 0.001783750 0.002891678 16 1 0.002239425 -0.001783726 0.002891673 17 16 -0.046738430 0.000000025 -0.053242762 18 8 -0.009744248 -0.000000040 0.002672378 19 8 0.000600476 -0.000000238 -0.016184124 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242762 RMS 0.013247620 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670630 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # 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 -0.724989 0.709006 -0.636827 2 6 0 -0.724990 -0.709011 -0.636823 3 6 0 -1.830060 -1.408228 -0.098884 4 6 0 -2.904565 -0.706117 0.424008 5 6 0 -2.904564 0.706121 0.424004 6 6 0 -1.830058 1.408227 -0.098891 7 6 0 0.574061 1.322191 -0.888428 8 6 0 0.574059 -1.322199 -0.888421 9 1 0 -1.820211 -2.496532 -0.085642 10 1 0 -3.754872 -1.237459 0.849382 11 1 0 -3.754870 1.237466 0.849376 12 1 0 -1.820208 2.496532 -0.085655 13 1 0 1.021413 1.165891 -1.874630 14 1 0 1.021412 -1.165904 -1.874623 15 1 0 0.670835 -2.373953 -0.627026 16 1 0 0.670838 2.373947 -0.627040 17 16 0 1.689755 0.000000 0.265428 18 8 0 3.057320 -0.000002 -0.187852 19 8 0 1.385012 0.000009 1.677070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448110 1.414024 0.000000 4 C 2.806866 2.424030 1.385979 0.000000 5 C 2.424030 2.806866 2.428670 1.412238 0.000000 6 C 1.414024 2.448110 2.816455 2.428670 1.385979 7 C 1.458365 2.424174 3.722682 4.235252 3.768667 8 C 2.424174 1.458365 2.531908 3.768667 4.235252 9 H 3.432024 2.167613 1.088430 2.154334 3.419436 10 H 3.895861 3.415882 2.152503 1.089169 2.163671 11 H 3.415882 3.895861 3.406433 2.163671 1.089169 12 H 2.167613 3.432024 3.904794 3.419436 2.154334 13 H 2.188794 2.845583 4.232051 4.919497 4.572570 14 H 2.845583 2.188794 3.367916 4.572571 4.919497 15 H 3.384236 2.172661 2.732405 4.082871 4.834769 16 H 2.172661 3.384236 4.564897 4.834770 4.082871 17 S 2.673526 2.673527 3.808534 4.650971 4.650970 18 O 3.874291 3.874292 5.086993 6.034654 6.034654 19 O 3.210748 3.210751 3.933679 4.524296 4.524294 6 7 8 9 10 6 C 0.000000 7 C 2.531908 0.000000 8 C 3.722682 2.644390 0.000000 9 H 3.904794 4.578171 2.784967 0.000000 10 H 3.406433 5.320851 4.665488 2.490471 0.000000 11 H 2.152503 4.665488 5.320850 4.308121 2.474926 12 H 1.088430 2.784967 4.578171 4.993064 4.308121 13 H 3.367916 1.094142 2.713545 4.968767 6.000769 14 H 4.232051 2.713544 1.094142 3.611903 5.498928 15 H 4.564896 3.706640 1.088062 2.552143 4.801904 16 H 2.732405 1.088062 3.706640 5.497272 5.899913 17 S 3.808532 2.079507 2.079509 4.321549 5.613935 18 O 5.086993 2.899238 2.899239 5.480276 7.000937 19 O 3.933675 2.997931 2.997936 4.428694 5.351150 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498928 3.611903 0.000000 14 H 6.000769 4.968767 2.331795 0.000000 15 H 5.899913 5.497272 3.769604 1.771661 0.000000 16 H 4.801904 2.552143 1.771661 3.769603 4.747899 17 S 5.613934 4.321547 2.527020 2.527021 2.733190 18 O 7.000936 5.480274 2.889541 2.889540 3.394676 19 O 5.351147 4.428686 3.755804 3.755806 3.384465 16 17 18 19 16 H 0.000000 17 S 2.733187 0.000000 18 O 3.394675 1.440728 0.000000 19 O 3.384457 1.444161 2.504905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629228 0.7185428 0.6681852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727708027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345244988990E-01 A.U. after 14 cycles NFock= 13 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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-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 -0.001475427 -0.000502542 0.008403393 2 6 -0.001475419 0.000502591 0.008403399 3 6 0.002612664 0.000213681 -0.004712956 4 6 -0.001919473 0.003243949 -0.001373445 5 6 -0.001919480 -0.003243943 -0.001373427 6 6 0.002612652 -0.000213704 -0.004712967 7 6 0.028300095 -0.021715050 0.029268422 8 6 0.028300180 0.021715272 0.029268389 9 1 0.000042749 0.000035006 -0.000114548 10 1 0.000166682 -0.000134458 0.000031770 11 1 0.000166682 0.000134459 0.000031770 12 1 0.000042748 -0.000035006 -0.000114551 13 1 -0.001634763 0.001566415 -0.000084439 14 1 -0.001634767 -0.001566415 -0.000084433 15 1 0.002299371 0.001790163 0.003003169 16 1 0.002299355 -0.001790137 0.003003163 17 16 -0.046511416 0.000000001 -0.053776853 18 8 -0.010317945 -0.000000039 0.002208781 19 8 0.000045512 -0.000000243 -0.017274637 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776853 RMS 0.013248667 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284476 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44267 # 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 -0.725411 0.708869 -0.633026 2 6 0 -0.725412 -0.708873 -0.633022 3 6 0 -1.828958 -1.408187 -0.100927 4 6 0 -2.905383 -0.704769 0.423332 5 6 0 -2.905382 0.704773 0.423328 6 6 0 -1.828956 1.408187 -0.100935 7 6 0 0.586298 1.312740 -0.875467 8 6 0 0.586296 -1.312748 -0.875459 9 1 0 -1.820050 -2.496411 -0.086296 10 1 0 -3.754029 -1.238153 0.849478 11 1 0 -3.754027 1.238160 0.849472 12 1 0 -1.820047 2.496411 -0.086308 13 1 0 1.013720 1.173946 -1.874669 14 1 0 1.013720 -1.173960 -1.874661 15 1 0 0.682961 -2.364620 -0.611005 16 1 0 0.682964 2.364614 -0.611019 17 16 0 1.682117 0.000000 0.256532 18 8 0 3.053834 -0.000002 -0.187214 19 8 0 1.384926 0.000009 1.671201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445991 1.410666 0.000000 4 C 2.804736 2.422432 1.388646 0.000000 5 C 2.422432 2.804736 2.428607 1.409542 0.000000 6 C 1.410666 2.445991 2.816374 2.428607 1.388646 7 C 1.464246 2.422041 3.719787 4.236633 3.774695 8 C 2.422041 1.464246 2.538200 3.774695 4.236632 9 H 3.430885 2.166203 1.088359 2.155841 3.418368 10 H 3.893744 3.413278 2.153621 1.089174 2.162583 11 H 3.413278 3.893744 3.407683 2.162583 1.089174 12 H 2.166203 3.430885 3.904636 3.418368 2.155841 13 H 2.186904 2.848030 4.230176 4.916274 4.567305 14 H 2.848030 2.186905 3.358841 4.567306 4.916274 15 H 3.380877 2.173820 2.735814 4.086706 4.833965 16 H 2.173820 3.380877 4.561137 4.833965 4.086706 17 S 2.662705 2.662706 3.799791 4.644317 4.644316 18 O 3.870909 3.870910 5.082527 6.031727 6.031727 19 O 3.203977 3.203979 3.930967 4.523344 4.523342 6 7 8 9 10 6 C 0.000000 7 C 2.538200 0.000000 8 C 3.719787 2.625488 0.000000 9 H 3.904636 4.574160 2.795415 0.000000 10 H 3.407683 5.321741 4.671124 2.489812 0.000000 11 H 2.153621 4.671124 5.321741 4.308474 2.476313 12 H 1.088359 2.795415 4.574159 4.992822 4.308474 13 H 3.358840 1.095608 2.713809 4.969916 5.997552 14 H 4.230176 2.713808 1.095608 3.602413 5.491492 15 H 4.561136 3.688124 1.088905 2.560811 4.805083 16 H 2.735814 1.088905 3.688124 5.492720 5.899142 17 S 3.799790 2.050738 2.050740 4.314485 5.606808 18 O 5.082527 2.878493 2.878493 5.476951 6.996767 19 O 3.930963 2.974322 2.974327 4.426373 5.349498 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 H 5.491492 3.602413 0.000000 14 H 5.997553 4.969916 2.347906 0.000000 15 H 5.899142 5.492720 3.771962 1.767456 0.000000 16 H 4.805083 2.560811 1.767456 3.771962 4.729233 17 S 5.606807 4.314482 2.523275 2.523276 2.709679 18 O 6.996766 5.476950 2.896156 2.896156 3.375211 19 O 5.349495 4.426366 3.753547 3.753550 3.360459 16 17 18 19 16 H 0.000000 17 S 2.709677 0.000000 18 O 3.375211 1.441707 0.000000 19 O 3.360452 1.445549 2.497792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803038 0.7205734 0.6695294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9132351841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404685680826E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000329255 -0.000068573 0.008744424 2 6 -0.000329246 0.000068625 0.008744433 3 6 0.002330522 -0.000038867 -0.004493230 4 6 -0.001764082 0.002810110 -0.001689846 5 6 -0.001764089 -0.002810108 -0.001689829 6 6 0.002330509 0.000038848 -0.004493242 7 6 0.026876618 -0.020925935 0.029047625 8 6 0.026876716 0.020926176 0.029047612 9 1 0.000019757 0.000010801 -0.000133921 10 1 0.000152798 -0.000129481 0.000004216 11 1 0.000152798 0.000129481 0.000004215 12 1 0.000019755 -0.000010801 -0.000133924 13 1 -0.001344425 0.001509077 0.000246376 14 1 -0.001344429 -0.001509074 0.000246383 15 1 0.002303113 0.001750310 0.003070393 16 1 0.002303097 -0.001750282 0.003070386 17 16 -0.045255578 -0.000000019 -0.053170353 18 8 -0.010653771 -0.000000040 0.001613851 19 8 -0.000580808 -0.000000249 -0.018035568 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170353 RMS 0.012978420 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= -0.0000953871 Current lowest Hessian eigenvalue = 0.0004005949 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994474 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68694 # 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 -0.725340 0.708897 -0.628966 2 6 0 -0.725341 -0.708902 -0.628963 3 6 0 -1.827948 -1.408256 -0.102918 4 6 0 -2.906147 -0.703582 0.422488 5 6 0 -2.906146 0.703586 0.422485 6 6 0 -1.827946 1.408256 -0.102925 7 6 0 0.598169 1.303477 -0.862318 8 6 0 0.598167 -1.303484 -0.862310 9 1 0 -1.820002 -2.496412 -0.087086 10 1 0 -3.753247 -1.238829 0.849406 11 1 0 -3.753245 1.238837 0.849400 12 1 0 -1.819998 2.496412 -0.087099 13 1 0 1.007361 1.181950 -1.872972 14 1 0 1.007360 -1.181964 -1.872964 15 1 0 0.695344 -2.355321 -0.594223 16 1 0 0.695347 2.355315 -0.594237 17 16 0 1.674530 0.000000 0.247545 18 8 0 3.050163 -0.000002 -0.186781 19 8 0 1.384613 0.000009 1.664942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407680 0.000000 4 C 2.802958 2.421052 1.391090 0.000000 5 C 2.421052 2.802958 2.428670 1.407167 0.000000 6 C 1.407680 2.444342 2.816512 2.428670 1.391090 7 C 1.469576 2.419876 3.717019 4.237835 3.780319 8 C 2.419876 1.469576 2.544345 3.780319 4.237834 9 H 3.430150 2.164973 1.088300 2.157225 3.417508 10 H 3.891972 3.410955 2.154623 1.089186 2.161670 11 H 3.410955 3.891972 3.408926 2.161670 1.089186 12 H 2.164973 3.430150 3.904709 3.417508 2.157225 13 H 2.184852 2.850462 4.228621 4.913239 4.562180 14 H 2.850462 2.184853 3.350111 4.562181 4.913239 15 H 3.377719 2.174914 2.739583 4.090561 4.833357 16 H 2.174914 3.377719 4.557728 4.833357 4.090561 17 S 2.651449 2.651450 3.791222 4.637698 4.637697 18 O 3.866844 3.866845 5.078009 6.028587 6.028587 19 O 3.196317 3.196319 3.927988 4.522096 4.522094 6 7 8 9 10 6 C 0.000000 7 C 2.544345 0.000000 8 C 3.717019 2.606961 0.000000 9 H 3.904709 4.570305 2.805635 0.000000 10 H 3.408926 5.322419 4.676426 2.489171 0.000000 11 H 2.154623 4.676426 5.322418 4.308889 2.477666 12 H 1.088300 2.805635 4.570305 4.992825 4.308889 13 H 3.350111 1.097100 2.714086 4.971289 5.994573 14 H 4.228621 2.714085 1.097100 3.593203 5.484333 15 H 4.557728 3.669894 1.089805 2.569837 4.808387 16 H 2.739583 1.089805 3.669894 5.488483 5.898472 17 S 3.791221 2.022226 2.022228 4.307645 5.599795 18 O 5.078008 2.857916 2.857916 5.473619 6.992478 19 O 3.927983 2.950350 2.950355 4.423943 5.347655 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 H 5.484333 3.593203 0.000000 14 H 5.994573 4.971290 2.363914 0.000000 15 H 5.898471 5.488482 3.774234 1.763321 0.000000 16 H 4.808387 2.569836 1.763321 3.774234 4.710636 17 S 5.599794 4.307643 2.517680 2.517680 2.686059 18 O 6.992478 5.473617 2.900568 2.900567 3.355399 19 O 5.347652 4.423936 3.749152 3.749155 3.335640 16 17 18 19 16 H 0.000000 17 S 2.686057 0.000000 18 O 3.355398 1.442568 0.000000 19 O 3.335633 1.446744 2.490569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980083 0.7226867 0.6708718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659970004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462282417138E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-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 0.000713540 0.000224762 0.009008307 2 6 0.000713552 -0.000224706 0.009008322 3 6 0.002061989 -0.000268239 -0.004203138 4 6 -0.001574070 0.002363522 -0.002010088 5 6 -0.001574077 -0.002363522 -0.002010075 6 6 0.002061975 0.000268224 -0.004203150 7 6 0.024995979 -0.019556085 0.028292276 8 6 0.024996088 0.019556343 0.028292286 9 1 -0.000000539 -0.000011420 -0.000156951 10 1 0.000134531 -0.000120182 -0.000031261 11 1 0.000134531 0.000120182 -0.000031262 12 1 -0.000000541 0.000011420 -0.000156954 13 1 -0.001047968 0.001450143 0.000531084 14 1 -0.001047971 -0.001450140 0.000531094 15 1 0.002251718 0.001667245 0.003095819 16 1 0.002251701 -0.001667216 0.003095811 17 16 -0.043067405 -0.000000039 -0.051507330 18 8 -0.010744853 -0.000000041 0.000901797 19 8 -0.001258182 -0.000000251 -0.018446585 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507330 RMS 0.012463906 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # 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 -0.724793 0.709042 -0.624591 2 6 0 -0.724794 -0.709046 -0.624587 3 6 0 -1.827011 -1.408432 -0.104858 4 6 0 -2.906854 -0.702547 0.421448 5 6 0 -2.906853 0.702551 0.421444 6 6 0 -1.827009 1.408432 -0.104865 7 6 0 0.609654 1.294522 -0.848978 8 6 0 0.609652 -1.294530 -0.848970 9 1 0 -1.820056 -2.496532 -0.088057 10 1 0 -3.752540 -1.239477 0.849105 11 1 0 -3.752538 1.239485 0.849099 12 1 0 -1.820053 2.496532 -0.088070 13 1 0 1.002313 1.190060 -1.869670 14 1 0 1.002312 -1.190074 -1.869662 15 1 0 0.707917 -2.346135 -0.576549 16 1 0 0.707919 2.346129 -0.576564 17 16 0 1.667025 0.000000 0.238484 18 8 0 3.046314 -0.000002 -0.186600 19 8 0 1.384032 0.000009 1.658279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443093 1.405042 0.000000 4 C 2.801458 2.419838 1.393317 0.000000 5 C 2.419838 2.801458 2.428847 1.405097 0.000000 6 C 1.405042 2.443093 2.816864 2.428847 1.393317 7 C 1.474410 2.417724 3.714433 4.238879 3.785528 8 C 2.417724 1.474410 2.550295 3.785528 4.238878 9 H 3.429748 2.163924 1.088252 2.158497 3.416847 10 H 3.890470 3.408867 2.155517 1.089206 2.160915 11 H 3.408867 3.890470 3.410154 2.160915 1.089206 12 H 2.163924 3.429748 3.905006 3.416847 2.158497 13 H 2.182772 2.853022 4.227505 4.910475 4.557241 14 H 2.853022 2.182772 3.341749 4.557241 4.910475 15 H 3.374770 2.176012 2.743654 4.094380 4.832912 16 H 2.176012 3.374770 4.554680 4.832912 4.094380 17 S 2.639778 2.639779 3.782837 4.631136 4.631135 18 O 3.862101 3.862101 5.073426 6.025238 6.025238 19 O 3.187690 3.187692 3.924685 4.520513 4.520511 6 7 8 9 10 6 C 0.000000 7 C 2.550295 0.000000 8 C 3.714433 2.589052 0.000000 9 H 3.905006 4.566682 2.815542 0.000000 10 H 3.410154 5.322910 4.681368 2.488564 0.000000 11 H 2.155517 4.681368 5.322910 4.309358 2.478962 12 H 1.088252 2.815542 4.566681 4.993063 4.309358 13 H 3.341749 1.098593 2.714627 4.973014 5.991912 14 H 4.227505 2.714626 1.098593 3.584231 5.477477 15 H 4.554680 3.652158 1.090753 2.579126 4.811741 16 H 2.743654 1.090753 3.652158 5.484584 5.897864 17 S 3.782835 1.994090 1.994092 4.301051 5.592929 18 O 5.073425 2.837578 2.837579 5.470277 6.988090 19 O 3.924681 2.926049 2.926054 4.421379 5.345602 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477477 3.584231 0.000000 14 H 5.991912 4.973014 2.380134 0.000000 15 H 5.897864 5.484584 3.776706 1.759343 0.000000 16 H 4.811742 2.579126 1.759343 3.776705 4.692264 17 S 5.592928 4.301049 2.510458 2.510458 2.662427 18 O 6.988089 5.470275 2.902915 2.902914 3.335341 19 O 5.345599 4.421371 3.742774 3.742777 3.309982 16 17 18 19 16 H 0.000000 17 S 2.662425 0.000000 18 O 3.335340 1.443307 0.000000 19 O 3.309975 1.447724 2.483296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159937 0.7248864 0.6722072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300914886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517060521479E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617529 0.000403011 0.009194956 2 6 0.001617545 -0.000402951 0.009194976 3 6 0.001820943 -0.000463669 -0.003859625 4 6 -0.001362908 0.001930279 -0.002326150 5 6 -0.001362915 -0.001930281 -0.002326139 6 6 0.001820926 0.000463656 -0.003859637 7 6 0.022738115 -0.017651740 0.027040146 8 6 0.022738233 0.017652008 0.027040182 9 1 -0.000017392 -0.000030559 -0.000182677 10 1 0.000112408 -0.000107357 -0.000074259 11 1 0.000112408 0.000107357 -0.000074260 12 1 -0.000017395 0.000030559 -0.000182680 13 1 -0.000766405 0.001400105 0.000758842 14 1 -0.000766407 -0.001400100 0.000758854 15 1 0.002146859 0.001544370 0.003081152 16 1 0.002146843 -0.001544340 0.003081142 17 16 -0.040026234 -0.000000056 -0.048863691 18 8 -0.010586147 -0.000000041 0.000087336 19 8 -0.001966006 -0.000000250 -0.018488467 ------------------------------------------------------------------- Cartesian Forces: Max 0.048863691 RMS 0.011727862 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17548 # 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 -0.723777 0.709267 -0.619824 2 6 0 -0.723778 -0.709272 -0.619820 3 6 0 -1.826123 -1.408711 -0.106748 4 6 0 -2.907500 -0.701653 0.420172 5 6 0 -2.907499 0.701657 0.420168 6 6 0 -1.826121 1.408711 -0.106756 7 6 0 0.620722 1.286025 -0.835441 8 6 0 0.620721 -1.286033 -0.835433 9 1 0 -1.820207 -2.496766 -0.089262 10 1 0 -3.751928 -1.240085 0.848495 11 1 0 -3.751927 1.240092 0.848489 12 1 0 -1.820203 2.496766 -0.089275 13 1 0 0.998519 1.198504 -1.864881 14 1 0 0.998518 -1.198517 -1.864874 15 1 0 0.720594 -2.337155 -0.557812 16 1 0 0.720597 2.337149 -0.557826 17 16 0 1.659642 0.000000 0.229368 18 8 0 3.042297 -0.000002 -0.186739 19 8 0 1.383134 0.000008 1.651192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402720 0.000000 4 C 2.800167 2.418736 1.395332 0.000000 5 C 2.418736 2.800167 2.429129 1.403311 0.000000 6 C 1.402720 2.442181 2.817422 2.429129 1.395332 7 C 1.478790 2.415654 3.712095 4.239786 3.790302 8 C 2.415654 1.478790 2.555989 3.790302 4.239785 9 H 3.429622 2.163049 1.088211 2.159666 3.416377 10 H 3.889169 3.406965 2.156305 1.089233 2.160298 11 H 3.406965 3.889169 3.411357 2.160298 1.089233 12 H 2.163049 3.429621 3.905520 3.416377 2.159666 13 H 2.180785 2.855887 4.226962 4.908060 4.552503 14 H 2.855887 2.180785 3.333734 4.552503 4.908060 15 H 3.372053 2.177168 2.747951 4.098095 4.832586 16 H 2.177168 3.372053 4.552002 4.832586 4.098096 17 S 2.627713 2.627714 3.774653 4.624664 4.624663 18 O 3.856675 3.856676 5.068765 6.021690 6.021689 19 O 3.177993 3.177995 3.920992 4.518549 4.518547 6 7 8 9 10 6 C 0.000000 7 C 2.555989 0.000000 8 C 3.712095 2.572058 0.000000 9 H 3.905520 4.563379 2.825026 0.000000 10 H 3.411357 5.323246 4.685914 2.488008 0.000000 11 H 2.156305 4.685914 5.323246 4.309875 2.480177 12 H 1.088211 2.825026 4.563379 4.993532 4.309875 13 H 3.333734 1.100063 2.715772 4.975244 5.989647 14 H 4.226962 2.715771 1.100063 3.575396 5.470909 15 H 4.552002 3.635174 1.091745 2.588568 4.815052 16 H 2.747951 1.091745 3.635174 5.481056 5.897273 17 S 3.774651 1.966477 1.966479 4.294731 5.586253 18 O 5.068764 2.817571 2.817572 5.466925 6.983625 19 O 3.920987 2.901457 2.901462 4.418648 5.343315 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470908 3.575396 0.000000 14 H 5.989647 4.975244 2.397021 0.000000 15 H 5.897272 5.481055 3.779756 1.755605 0.000000 16 H 4.815052 2.588568 1.755605 3.779756 4.674304 17 S 5.586252 4.294729 2.501874 2.501875 2.638893 18 O 6.983624 5.466924 2.903379 2.903379 3.315159 19 O 5.343312 4.418641 3.734581 3.734583 3.283442 16 17 18 19 16 H 0.000000 17 S 2.638891 0.000000 18 O 3.315159 1.443911 0.000000 19 O 3.283435 1.448462 2.476048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341998 0.7271771 0.6735285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0042100144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568147720440E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002361897 0.000494089 0.009297519 2 6 0.002361917 -0.000494026 0.009297544 3 6 0.001613756 -0.000618363 -0.003474428 4 6 -0.001143833 0.001528483 -0.002629985 5 6 -0.001143842 -0.001528488 -0.002629975 6 6 0.001613737 0.000618354 -0.003474441 7 6 0.020168475 -0.015266497 0.025326375 8 6 0.020168599 0.015266771 0.025326440 9 1 -0.000030572 -0.000046031 -0.000209741 10 1 0.000086705 -0.000091799 -0.000124411 11 1 0.000086704 0.000091799 -0.000124412 12 1 -0.000030575 0.000046031 -0.000209744 13 1 -0.000516281 0.001366053 0.000924442 14 1 -0.000516282 -0.001366047 0.000924456 15 1 0.001990623 0.001385646 0.003027082 16 1 0.001990606 -0.001385616 0.003027071 17 16 -0.036206326 -0.000000069 -0.045318116 18 8 -0.010173573 -0.000000042 -0.000813274 19 8 -0.002681735 -0.000000247 -0.018142401 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318116 RMS 0.010792834 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592476 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41974 # 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 -0.722289 0.709549 -0.614572 2 6 0 -0.722290 -0.709553 -0.614568 3 6 0 -1.825259 -1.409092 -0.108592 4 6 0 -2.908085 -0.700890 0.418608 5 6 0 -2.908084 0.700894 0.418604 6 6 0 -1.825257 1.409092 -0.108599 7 6 0 0.631325 1.278180 -0.821700 8 6 0 0.631323 -1.278187 -0.821692 9 1 0 -1.820448 -2.497113 -0.090763 10 1 0 -3.751443 -1.240638 0.847467 11 1 0 -3.751441 1.240646 0.847461 12 1 0 -1.820444 2.497113 -0.090776 13 1 0 0.995885 1.207598 -1.858705 14 1 0 0.995884 -1.207611 -1.858697 15 1 0 0.733265 -2.328499 -0.537781 16 1 0 0.733268 2.328494 -0.537795 17 16 0 1.652438 0.000000 0.220219 18 8 0 3.038126 -0.000002 -0.187288 19 8 0 1.381849 0.000008 1.643660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400681 0.000000 4 C 2.799019 2.417691 1.397141 0.000000 5 C 2.417691 2.799019 2.429504 1.401785 0.000000 6 C 1.400681 2.441557 2.818184 2.429504 1.397141 7 C 1.482738 2.413765 3.710089 4.240579 3.794605 8 C 2.413765 1.482738 2.561336 3.794605 4.240578 9 H 3.429725 2.162335 1.088178 2.160748 3.416089 10 H 3.888002 3.405197 2.156991 1.089266 2.159798 11 H 3.405197 3.888002 3.412525 2.159798 1.089266 12 H 2.162335 3.429725 3.906249 3.416089 2.160748 13 H 2.179000 2.859278 4.227152 4.906064 4.547951 14 H 2.859278 2.179000 3.326005 4.547951 4.906064 15 H 3.369610 2.178422 2.752373 4.101612 4.832321 16 H 2.178422 3.369611 4.549706 4.832321 4.101612 17 S 2.615275 2.615276 3.766701 4.618331 4.618330 18 O 3.850553 3.850553 5.064015 6.017955 6.017955 19 O 3.167090 3.167093 3.916822 4.516143 4.516141 6 7 8 9 10 6 C 0.000000 7 C 2.561336 0.000000 8 C 3.710088 2.556367 0.000000 9 H 3.906249 4.560515 2.833940 0.000000 10 H 3.412525 5.323459 4.690004 2.487518 0.000000 11 H 2.156991 4.690005 5.323459 4.310434 2.481284 12 H 1.088178 2.833940 4.560515 4.994226 4.310434 13 H 3.326005 1.101483 2.717982 4.978175 5.987850 14 H 4.227152 2.717982 1.101483 3.566529 5.464570 15 H 4.549706 3.619273 1.092773 2.598019 4.818191 16 H 2.752373 1.092774 3.619274 5.477936 5.896634 17 S 3.766699 1.939591 1.939592 4.288732 5.579835 18 O 5.064014 2.798021 2.798022 5.463572 6.979122 19 O 3.916817 2.876632 2.876636 4.415716 5.340769 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.464570 3.566529 0.000000 14 H 5.987850 4.978176 2.415209 0.000000 15 H 5.896633 5.477936 3.783886 1.752192 0.000000 16 H 4.818191 2.598019 1.752192 3.783886 4.656994 17 S 5.579834 4.288730 2.492243 2.492243 2.615598 18 O 6.979122 5.463571 2.902185 2.902185 3.295016 19 O 5.340766 4.415709 3.724755 3.724758 3.255963 16 17 18 19 16 H 0.000000 17 S 2.615596 0.000000 18 O 3.295015 1.444366 0.000000 19 O 3.255957 1.448932 2.468932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525356 0.7295645 0.6748247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3864081840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614782175498E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002934055 0.000523668 0.009302991 2 6 0.002934080 -0.000523601 0.009303021 3 6 0.001441030 -0.000728278 -0.003055476 4 6 -0.000930768 0.001170096 -0.002913050 5 6 -0.000930777 -0.001170104 -0.002913041 6 6 0.001441008 0.000728273 -0.003055489 7 6 0.017350786 -0.012471578 0.023192189 8 6 0.017350914 0.012471849 0.023192280 9 1 -0.000040178 -0.000057422 -0.000236341 10 1 0.000057419 -0.000074332 -0.000181195 11 1 0.000057418 0.000074331 -0.000181195 12 1 -0.000040181 0.000057422 -0.000236344 13 1 -0.000310226 0.001351582 0.001026791 14 1 -0.000310225 -0.001351575 0.001026806 15 1 0.001785629 0.001196103 0.002933118 16 1 0.001785613 -0.001196073 0.002933105 17 16 -0.031692499 -0.000000078 -0.040966477 18 8 -0.009504686 -0.000000043 -0.001780450 19 8 -0.003378412 -0.000000240 -0.017391243 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966477 RMS 0.009686114 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615985 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66398 # 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 -0.720310 0.709871 -0.608712 2 6 0 -0.720311 -0.709875 -0.608708 3 6 0 -1.824390 -1.409575 -0.110385 4 6 0 -2.908613 -0.700246 0.416682 5 6 0 -2.908612 0.700250 0.416679 6 6 0 -1.824388 1.409575 -0.110392 7 6 0 0.641376 1.271249 -0.807754 8 6 0 0.641375 -1.271256 -0.807746 9 1 0 -1.820778 -2.497573 -0.092639 10 1 0 -3.751134 -1.241123 0.845861 11 1 0 -3.751132 1.241131 0.845854 12 1 0 -1.820775 2.497573 -0.092652 13 1 0 0.994275 1.217773 -1.851216 14 1 0 0.994275 -1.217787 -1.851208 15 1 0 0.745761 -2.320331 -0.516168 16 1 0 0.745763 2.320326 -0.516183 17 16 0 1.645500 0.000000 0.211071 18 8 0 3.033826 -0.000003 -0.188376 19 8 0 1.380087 0.000008 1.635665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398891 0.000000 4 C 2.797951 2.416647 1.398745 0.000000 5 C 2.416647 2.797951 2.429958 1.400496 0.000000 6 C 1.398891 2.441183 2.819150 2.429958 1.398745 7 C 1.486255 2.412191 3.708523 4.241280 3.798380 8 C 2.412191 1.486255 2.566211 3.798380 4.241280 9 H 3.430023 2.161763 1.088149 2.161754 3.415971 10 H 3.886907 3.403510 2.157573 1.089304 2.159391 11 H 3.403510 3.886907 3.413644 2.159391 1.089304 12 H 2.161763 3.430023 3.907190 3.415971 2.161754 13 H 2.177518 2.863470 4.228277 4.904559 4.543535 14 H 2.863470 2.177518 3.318451 4.543535 4.904559 15 H 3.367500 2.179794 2.756776 4.104795 4.832034 16 H 2.179794 3.367500 4.547804 4.832035 4.104795 17 S 2.602503 2.602503 3.759039 4.612219 4.612219 18 O 3.843714 3.843715 5.059173 6.014068 6.014068 19 O 3.154806 3.154809 3.912069 4.513227 4.513226 6 7 8 9 10 6 C 0.000000 7 C 2.566211 0.000000 8 C 3.708523 2.542505 0.000000 9 H 3.907190 4.558247 2.842082 0.000000 10 H 3.413644 5.323589 4.693554 2.487111 0.000000 11 H 2.157573 4.693554 5.323588 4.311026 2.482254 12 H 1.088149 2.842082 4.558247 4.995147 4.311026 13 H 3.318451 1.102819 2.721881 4.982060 5.986593 14 H 4.228277 2.721880 1.102819 3.557378 5.458353 15 H 4.547804 3.604909 1.093834 2.607281 4.820983 16 H 2.756776 1.093834 3.604909 5.475279 5.895860 17 S 3.759037 1.913725 1.913726 4.283130 5.573778 18 O 5.059173 2.779123 2.779123 5.460238 6.974647 19 O 3.912065 2.851674 2.851678 4.412537 5.337942 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458353 3.557378 0.000000 14 H 5.986593 4.982060 2.435560 0.000000 15 H 5.895860 5.475279 3.789762 1.749198 0.000000 16 H 4.820983 2.607281 1.749198 3.789762 4.640658 17 S 5.573777 4.283127 2.481953 2.481954 2.592749 18 O 6.974646 5.460237 2.899617 2.899617 3.275151 19 O 5.337939 4.412530 3.713508 3.713511 3.227496 16 17 18 19 16 H 0.000000 17 S 2.592747 0.000000 18 O 3.275151 1.444647 0.000000 19 O 3.227490 1.449108 2.462108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708558 0.7320530 0.6760782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7735284113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656348780385E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 0.003325024 0.000512794 0.009192551 2 6 0.003325051 -0.000512723 0.009192587 3 6 0.001298390 -0.000790963 -0.002608459 4 6 -0.000739190 0.000862430 -0.003165717 5 6 -0.000739200 -0.000862441 -0.003165709 6 6 0.001298364 0.000790962 -0.002608473 7 6 0.014361792 -0.009371643 0.020696746 8 6 0.014361918 0.009371904 0.020696861 9 1 -0.000046480 -0.000064384 -0.000260030 10 1 0.000024311 -0.000055855 -0.000243733 11 1 0.000024310 0.000055853 -0.000243732 12 1 -0.000046484 0.000064384 -0.000260033 13 1 -0.000157277 0.001356168 0.001068164 14 1 -0.000157274 -0.001356160 0.001068182 15 1 0.001535830 0.000983009 0.002797703 16 1 0.001535816 -0.000982979 0.002797689 17 16 -0.026602332 -0.000000080 -0.035942372 18 8 -0.008581607 -0.000000044 -0.002788199 19 8 -0.004020962 -0.000000232 -0.016224026 ------------------------------------------------------------------- Cartesian Forces: Max 0.035942372 RMS 0.008446251 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738325 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90819 # 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 -0.717811 0.710224 -0.602094 2 6 0 -0.717812 -0.710229 -0.602090 3 6 0 -1.823486 -1.410160 -0.112114 4 6 0 -2.909095 -0.699708 0.414295 5 6 0 -2.909094 0.699712 0.414291 6 6 0 -1.823484 1.410160 -0.112121 7 6 0 0.650738 1.265591 -0.793620 8 6 0 0.650737 -1.265597 -0.793612 9 1 0 -1.821201 -2.498146 -0.094980 10 1 0 -3.751083 -1.241521 0.843446 11 1 0 -3.751081 1.241528 0.843440 12 1 0 -1.821198 2.498146 -0.094993 13 1 0 0.993490 1.229604 -1.842477 14 1 0 0.993489 -1.229617 -1.842469 15 1 0 0.757810 -2.312878 -0.492635 16 1 0 0.757812 2.312874 -0.492650 17 16 0 1.638964 0.000000 0.201983 18 8 0 3.029445 -0.000003 -0.190184 19 8 0 1.377731 0.000008 1.627210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441030 1.397317 0.000000 4 C 2.796905 2.415547 1.400141 0.000000 5 C 2.415547 2.796905 2.430475 1.399420 0.000000 6 C 1.397317 2.441030 2.820320 2.430475 1.400141 7 C 1.489309 2.411115 3.707543 4.241918 3.801535 8 C 2.411115 1.489309 2.570431 3.801535 4.241917 9 H 3.430492 2.161314 1.088124 2.162696 3.416016 10 H 3.885824 3.401849 2.158046 1.089346 2.159052 11 H 3.401849 3.885824 3.414697 2.159052 1.089346 12 H 2.161314 3.430492 3.908344 3.416016 2.162696 13 H 2.176432 2.868809 4.230587 4.903614 4.539157 14 H 2.868809 2.176432 3.310903 4.539157 4.903614 15 H 3.365797 2.181267 2.760939 4.107436 4.831604 16 H 2.181267 3.365797 4.546305 4.831605 4.107436 17 S 2.589468 2.589469 3.751769 4.606464 4.606463 18 O 3.836147 3.836148 5.054264 6.010095 6.010095 19 O 3.140939 3.140941 3.906611 4.509727 4.509725 6 7 8 9 10 6 C 0.000000 7 C 2.570431 0.000000 8 C 3.707543 2.531188 0.000000 9 H 3.908344 4.556786 2.849165 0.000000 10 H 3.414697 5.323684 4.696440 2.486804 0.000000 11 H 2.158046 4.696440 5.323684 4.311639 2.483049 12 H 1.088124 2.849164 4.556785 4.996292 4.311639 13 H 3.310903 1.104027 2.728301 4.987219 5.985951 14 H 4.230587 2.728301 1.104027 3.547586 5.452086 15 H 4.546304 3.592700 1.094920 2.616056 4.823176 16 H 2.760939 1.094920 3.592700 5.473149 5.894828 17 S 3.751767 1.889321 1.889322 4.278044 5.568254 18 O 5.054264 2.761179 2.761179 5.456973 6.970317 19 O 3.906607 2.826771 2.826774 4.409068 5.334830 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452086 3.547586 0.000000 14 H 5.985951 4.987219 2.459221 0.000000 15 H 5.894828 5.473148 3.798262 1.746725 0.000000 16 H 4.823176 2.616055 1.746725 3.798262 4.625752 17 S 5.568253 4.278042 2.471513 2.471513 2.570668 18 O 6.970317 5.456972 2.896052 2.896051 3.255948 19 O 5.334827 4.409061 3.701117 3.701120 3.198044 16 17 18 19 16 H 0.000000 17 S 2.570667 0.000000 18 O 3.255949 1.444727 0.000000 19 O 3.198038 1.448970 2.455826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889203 0.7346407 0.6772597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1601399621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692448935156E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 0.003526956 0.000477101 0.008942424 2 6 0.003526987 -0.000477026 0.008942463 3 6 0.001176948 -0.000804927 -0.002139062 4 6 -0.000587616 0.000609258 -0.003376514 5 6 -0.000587627 -0.000609272 -0.003376506 6 6 0.001176918 0.000804930 -0.002139078 7 6 0.011309086 -0.006128495 0.017934159 8 6 0.011309204 0.006128735 0.017934292 9 1 -0.000049767 -0.000066618 -0.000277468 10 1 -0.000012854 -0.000037385 -0.000310395 11 1 -0.000012855 0.000037383 -0.000310394 12 1 -0.000049771 0.000066618 -0.000277471 13 1 -0.000062423 0.001374064 0.001054312 14 1 -0.000062419 -0.001374056 0.001054331 15 1 0.001248596 0.000757357 0.002618835 16 1 0.001248583 -0.000757329 0.002618821 17 16 -0.021118254 -0.000000076 -0.030445934 18 8 -0.007419034 -0.000000044 -0.003798685 19 8 -0.004560657 -0.000000218 -0.014648132 ------------------------------------------------------------------- Cartesian Forces: Max 0.030445934 RMS 0.007131638 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978903 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15232 # 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 -0.714763 0.710604 -0.594559 2 6 0 -0.714764 -0.710608 -0.594555 3 6 0 -1.822521 -1.410843 -0.113744 4 6 0 -2.909561 -0.699267 0.411313 5 6 0 -2.909560 0.699271 0.411310 6 6 0 -1.822519 1.410843 -0.113752 7 6 0 0.659192 1.261673 -0.779363 8 6 0 0.659191 -1.261680 -0.779355 9 1 0 -1.821722 -2.498827 -0.097874 10 1 0 -3.751427 -1.241806 0.839897 11 1 0 -3.751425 1.241814 0.839891 12 1 0 -1.821718 2.498826 -0.097887 13 1 0 0.993234 1.243794 -1.832558 14 1 0 0.993234 -1.243807 -1.832550 15 1 0 0.768964 -2.306455 -0.466869 16 1 0 0.768966 2.306451 -0.466884 17 16 0 1.633042 0.000000 0.193062 18 8 0 3.025090 -0.000003 -0.192962 19 8 0 1.374648 0.000008 1.618358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795827 2.414339 1.401315 0.000000 5 C 2.414339 2.795827 2.431032 1.398537 0.000000 6 C 1.395934 2.441075 2.821686 2.431032 1.401315 7 C 1.491839 2.410769 3.707330 4.242522 3.803944 8 C 2.410768 1.491839 2.573748 3.803944 4.242522 9 H 3.431107 2.160965 1.088099 2.163581 3.416209 10 H 3.884700 3.400168 2.158398 1.089390 2.158751 11 H 3.400168 3.884700 3.415652 2.158751 1.089390 12 H 2.160965 3.431107 3.909702 3.416209 2.163581 13 H 2.175820 2.875691 4.234371 4.903290 4.534672 14 H 2.875691 2.175820 3.303130 4.534672 4.903290 15 H 3.364580 2.182769 2.764527 4.109234 4.830851 16 H 2.182769 3.364580 4.545194 4.830852 4.109234 17 S 2.576334 2.576335 3.745067 4.601288 4.601287 18 O 3.827890 3.827891 5.049364 6.006180 6.006180 19 O 3.125314 3.125316 3.900329 4.505595 4.505593 6 7 8 9 10 6 C 0.000000 7 C 2.573748 0.000000 8 C 3.707329 2.523353 0.000000 9 H 3.909702 4.556393 2.854799 0.000000 10 H 3.415652 5.323812 4.698502 2.486619 0.000000 11 H 2.158398 4.698502 5.323811 4.312255 2.483620 12 H 1.088099 2.854798 4.556393 4.997653 4.312255 13 H 3.303130 1.105045 2.738288 4.994028 5.985986 14 H 4.234371 2.738287 1.105045 3.536686 5.445528 15 H 4.545193 3.583468 1.096017 2.623894 4.824422 16 H 2.764527 1.096017 3.583468 5.471611 5.893366 17 S 3.745065 1.867033 1.867034 4.273660 5.563541 18 O 5.049363 2.744661 2.744661 5.453874 6.966351 19 O 3.900325 2.802274 2.802278 4.405270 5.331486 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445528 3.536686 0.000000 14 H 5.985987 4.994028 2.487600 0.000000 15 H 5.893365 5.471610 3.810468 1.744879 0.000000 16 H 4.824422 2.623893 1.744879 3.810468 4.612906 17 S 5.563540 4.273658 2.461608 2.461608 2.549878 18 O 6.966351 5.453873 2.892013 2.892013 3.238032 19 O 5.331483 4.405263 3.687994 3.687996 3.167775 16 17 18 19 16 H 0.000000 17 S 2.549876 0.000000 18 O 3.238032 1.444580 0.000000 19 O 3.167769 1.448529 2.450477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063360 0.7373066 0.6783216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368640583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723004160935E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003533948 0.000426579 0.008527906 2 6 0.003533980 -0.000426501 0.008527949 3 6 0.001063250 -0.000769926 -0.001656450 4 6 -0.000498179 0.000411222 -0.003532027 5 6 -0.000498192 -0.000411238 -0.003532020 6 6 0.001063216 0.000769933 -0.001656468 7 6 0.008350796 -0.002987595 0.015054881 8 6 0.008350899 0.002987806 0.015055024 9 1 -0.000050198 -0.000063920 -0.000284161 10 1 -0.000053876 -0.000020159 -0.000378092 11 1 -0.000053877 0.000020156 -0.000378090 12 1 -0.000050203 0.000063920 -0.000284164 13 1 -0.000024901 0.001392597 0.000995336 14 1 -0.000024896 -0.001392590 0.000995356 15 1 0.000938378 0.000535942 0.002396072 16 1 0.000938367 -0.000535916 0.002396057 17 16 -0.015529403 -0.000000064 -0.024778796 18 8 -0.006060132 -0.000000044 -0.004754444 19 8 -0.004928977 -0.000000202 -0.012713871 ------------------------------------------------------------------- Cartesian Forces: Max 0.024778796 RMS 0.005829005 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350198 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39634 # 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 -0.711178 0.711002 -0.586003 2 6 0 -0.711179 -0.711006 -0.585998 3 6 0 -1.821481 -1.411608 -0.115207 4 6 0 -2.910074 -0.698912 0.407593 5 6 0 -2.910073 0.698915 0.407590 6 6 0 -1.821479 1.411608 -0.115215 7 6 0 0.666442 1.260014 -0.765142 8 6 0 0.666441 -1.260020 -0.765134 9 1 0 -1.822340 -2.499594 -0.101348 10 1 0 -3.752371 -1.241955 0.834802 11 1 0 -3.752369 1.241963 0.834796 12 1 0 -1.822336 2.499594 -0.101361 13 1 0 0.993089 1.261033 -1.821599 14 1 0 0.993088 -1.261046 -1.821591 15 1 0 0.778566 -2.301439 -0.438779 16 1 0 0.778568 2.301434 -0.438794 17 16 0 1.628042 0.000000 0.184490 18 8 0 3.020950 -0.000003 -0.197010 19 8 0 1.370742 0.000008 1.609297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441289 1.394725 0.000000 4 C 2.794679 2.412987 1.402245 0.000000 5 C 2.412987 2.794679 2.431596 1.397827 0.000000 6 C 1.394725 2.441289 2.823216 2.431596 1.402245 7 C 1.493767 2.411400 3.708063 4.243130 3.805468 8 C 2.411399 1.493767 2.575876 3.805468 4.243130 9 H 3.431836 2.160697 1.088074 2.164404 3.416525 10 H 3.883501 3.398445 2.158619 1.089435 2.158461 11 H 3.398445 3.883501 3.416471 2.158461 1.089435 12 H 2.160697 3.431835 3.911226 3.416525 2.164404 13 H 2.175720 2.884471 4.239880 4.903606 4.529892 14 H 2.884471 2.175720 3.294876 4.529893 4.903606 15 H 3.363898 2.184145 2.767081 4.109805 4.829546 16 H 2.184145 3.363898 4.544408 4.829547 4.109805 17 S 2.563422 2.563422 3.739206 4.597036 4.597035 18 O 3.819112 3.819113 5.044646 6.002587 6.002587 19 O 3.107932 3.107934 3.893181 4.500884 4.500882 6 7 8 9 10 6 C 0.000000 7 C 2.575875 0.000000 8 C 3.708063 2.520033 0.000000 9 H 3.911226 4.557335 2.858528 0.000000 10 H 3.416471 5.324056 4.699576 2.486574 0.000000 11 H 2.158619 4.699576 5.324055 4.312844 2.483918 12 H 1.088074 2.858528 4.557335 4.999188 4.312844 13 H 3.294876 1.105803 2.752912 5.002820 5.986718 14 H 4.239880 2.752911 1.105803 3.524184 5.438397 15 H 4.544408 3.578132 1.097102 2.630178 4.824303 16 H 2.767081 1.097102 3.578132 5.470691 5.891270 17 S 3.739204 1.847731 1.847732 4.270223 5.560053 18 O 5.044645 2.730224 2.730224 5.451106 6.963113 19 O 3.893177 2.778779 2.778782 4.401146 5.328095 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438397 3.524184 0.000000 14 H 5.986718 5.002821 2.522078 0.000000 15 H 5.891269 5.470690 3.827455 1.743733 0.000000 16 H 4.824303 2.630177 1.743733 3.827455 4.602873 17 S 5.560052 4.270221 2.453113 2.453113 2.531145 18 O 6.963113 5.451105 2.888204 2.888203 3.222320 19 O 5.328092 4.401139 3.674759 3.674761 3.137187 16 17 18 19 16 H 0.000000 17 S 2.531144 0.000000 18 O 3.222320 1.444207 0.000000 19 O 3.137182 1.447853 2.446616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225223 0.7399893 0.6791912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8888246086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748359486340E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 0.003348998 0.000366617 0.007935477 2 6 0.003349029 -0.000366538 0.007935518 3 6 0.000940407 -0.000689073 -0.001178285 4 6 -0.000494046 0.000265745 -0.003618941 5 6 -0.000494062 -0.000265763 -0.003618936 6 6 0.000940370 0.000689084 -0.001178305 7 6 0.005701070 -0.000280756 0.012277471 8 6 0.005701149 0.000280925 0.012277610 9 1 -0.000047754 -0.000056443 -0.000274841 10 1 -0.000097317 -0.000005633 -0.000441477 11 1 -0.000097318 0.000005630 -0.000441476 12 1 -0.000047758 0.000056443 -0.000274844 13 1 -0.000035067 0.001391578 0.000906586 14 1 -0.000035063 -0.001391570 0.000906606 15 1 0.000631144 0.000341706 0.002134803 16 1 0.000631136 -0.000341684 0.002134789 17 16 -0.010257372 -0.000000052 -0.019357947 18 8 -0.004599800 -0.000000039 -0.005572809 19 8 -0.005037746 -0.000000176 -0.010550998 ------------------------------------------------------------------- Cartesian Forces: Max 0.019357947 RMS 0.004650405 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842572 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64021 # 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 -0.707169 0.711402 -0.576486 2 6 0 -0.707170 -0.711406 -0.576481 3 6 0 -1.820392 -1.412412 -0.116395 4 6 0 -2.910755 -0.698632 0.403023 5 6 0 -2.910754 0.698636 0.403020 6 6 0 -1.820391 1.412412 -0.116403 7 6 0 0.672197 1.260939 -0.751209 8 6 0 0.672196 -1.260945 -0.751200 9 1 0 -1.823035 -2.500400 -0.105265 10 1 0 -3.754175 -1.241954 0.827762 11 1 0 -3.754173 1.241961 0.827756 12 1 0 -1.823032 2.500400 -0.105278 13 1 0 0.992552 1.281617 -1.809851 14 1 0 0.992552 -1.281630 -1.809843 15 1 0 0.785876 -2.298116 -0.408767 16 1 0 0.785878 2.298112 -0.408783 17 16 0 1.624303 0.000000 0.176517 18 8 0 3.017300 -0.000003 -0.202583 19 8 0 1.366066 0.000008 1.600380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441626 1.393683 0.000000 4 C 2.793461 2.411510 1.402914 0.000000 5 C 2.411510 2.793461 2.432120 1.397269 0.000000 6 C 1.393683 2.441625 2.824824 2.432120 1.402914 7 C 1.495048 2.413157 3.709824 4.243786 3.806044 8 C 2.413157 1.495048 2.576609 3.806044 4.243785 9 H 3.432619 2.160486 1.088048 2.165146 3.416916 10 H 3.882236 3.396707 2.158704 1.089476 2.158160 11 H 3.396707 3.882236 3.417108 2.158160 1.089476 12 H 2.160486 3.432619 3.912828 3.416916 2.165146 13 H 2.176095 2.895237 4.247145 4.904489 4.524651 14 H 2.895237 2.176095 3.285958 4.524651 4.904489 15 H 3.363705 2.185169 2.768138 4.108824 4.827484 16 H 2.185169 3.363705 4.543801 4.827484 4.108824 17 S 2.551248 2.551249 3.734519 4.594142 4.594142 18 O 3.810192 3.810193 5.040396 5.999723 5.999723 19 O 3.089196 3.089198 3.885327 4.495883 4.495881 6 7 8 9 10 6 C 0.000000 7 C 2.576609 0.000000 8 C 3.709824 2.521884 0.000000 9 H 3.912828 4.559725 2.860010 0.000000 10 H 3.417108 5.324508 4.699600 2.486670 0.000000 11 H 2.158704 4.699600 5.324508 4.313362 2.483916 12 H 1.088048 2.860010 4.559725 5.000799 4.313362 13 H 3.285958 1.106246 2.772723 5.013661 5.988057 14 H 4.247145 2.772723 1.106246 3.509774 5.430464 15 H 4.543800 3.577298 1.098138 2.634284 4.822504 16 H 2.768138 1.098138 3.577298 5.470307 5.888395 17 S 3.734517 1.832252 1.832252 4.267966 5.558290 18 O 5.040395 2.718542 2.718542 5.448880 6.961101 19 O 3.885323 2.757058 2.757061 4.396774 5.325061 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430464 3.509774 0.000000 14 H 5.988058 5.013661 2.563247 0.000000 15 H 5.888394 5.470307 3.849706 1.743264 0.000000 16 H 4.822504 2.634283 1.743264 3.849706 4.596228 17 S 5.558289 4.267964 2.446898 2.446898 2.515324 18 O 6.961100 5.448879 2.885388 2.885387 3.209842 19 O 5.325059 4.396768 3.662200 3.662202 3.107196 16 17 18 19 16 H 0.000000 17 S 2.515323 0.000000 18 O 3.209843 1.443661 0.000000 19 O 3.107191 1.447091 2.444841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368355 0.7425688 0.6797800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973894434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769276511458E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 0.002998463 0.000300866 0.007184346 2 6 0.002998490 -0.000300791 0.007184384 3 6 0.000792549 -0.000572611 -0.000733273 4 6 -0.000589255 0.000166405 -0.003630607 5 6 -0.000589270 -0.000166424 -0.003630603 6 6 0.000792511 0.000572625 -0.000733293 7 6 0.003580286 0.001658616 0.009848931 8 6 0.003580345 -0.001658483 0.009849057 9 1 -0.000042503 -0.000045323 -0.000245606 10 1 -0.000139734 0.000004862 -0.000493166 11 1 -0.000139735 -0.000004866 -0.000493165 12 1 -0.000042508 0.000045324 -0.000245609 13 1 -0.000072482 0.001348347 0.000806891 14 1 -0.000072478 -0.001348343 0.000806909 15 1 0.000363420 0.000197380 0.001851215 16 1 0.000363414 -0.000197361 0.001851201 17 16 -0.005785891 -0.000000032 -0.014636328 18 8 -0.003193561 -0.000000035 -0.006158444 19 8 -0.004802060 -0.000000155 -0.008382840 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636328 RMS 0.003695876 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449228 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88399 # 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 -0.702974 0.711779 -0.566282 2 6 0 -0.702974 -0.711783 -0.566278 3 6 0 -1.819336 -1.413189 -0.117196 4 6 0 -2.911791 -0.698416 0.397575 5 6 0 -2.911790 0.698420 0.397572 6 6 0 -1.819334 1.413189 -0.117203 7 6 0 0.676373 1.264263 -0.737783 8 6 0 0.676372 -1.264269 -0.737775 9 1 0 -1.823758 -2.501171 -0.109256 10 1 0 -3.757084 -1.241821 0.818560 11 1 0 -3.757083 1.241828 0.818554 12 1 0 -1.823755 2.501171 -0.109269 13 1 0 0.991225 1.305054 -1.797626 14 1 0 0.991225 -1.305067 -1.797617 15 1 0 0.790495 -2.296425 -0.377750 16 1 0 0.790497 2.296421 -0.377765 17 16 0 1.622039 0.000000 0.169353 18 8 0 3.014398 -0.000003 -0.209765 19 8 0 1.360943 0.000008 1.592016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423562 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792230 2.409992 1.403334 0.000000 5 C 2.409992 2.792230 2.432557 1.396837 0.000000 6 C 1.392806 2.442014 2.826378 2.432557 1.403334 7 C 1.495743 2.415941 3.712471 4.244534 3.805801 8 C 2.415940 1.495743 2.576015 3.805801 4.244534 9 H 3.433377 2.160309 1.088020 2.165783 3.417319 10 H 3.880970 3.395041 2.158674 1.089512 2.157844 11 H 3.395041 3.880970 3.417543 2.157844 1.089512 12 H 2.160309 3.433377 3.914370 3.417319 2.165783 13 H 2.176808 2.907604 4.255813 4.905746 4.518897 14 H 2.907604 2.176808 3.276394 4.518897 4.905746 15 H 3.363820 2.185654 2.767528 4.106298 4.824639 16 H 2.185654 3.363820 4.543163 4.824639 4.106298 17 S 2.540369 2.540369 3.731256 4.592982 4.592982 18 O 3.801657 3.801657 5.036929 5.998030 5.998030 19 O 3.069955 3.069957 3.877203 4.491185 4.491183 6 7 8 9 10 6 C 0.000000 7 C 2.576014 0.000000 8 C 3.712470 2.528532 0.000000 9 H 3.914370 4.563353 2.859303 0.000000 10 H 3.417543 5.325242 4.698746 2.486876 0.000000 11 H 2.158674 4.698746 5.325241 4.313770 2.483649 12 H 1.088020 2.859302 4.563353 5.002341 4.313770 13 H 3.276394 1.106374 2.797113 5.026139 5.989778 14 H 4.255813 2.797113 1.106374 3.493616 5.421699 15 H 4.543162 3.580663 1.099085 2.635969 4.819111 16 H 2.767528 1.099085 3.580663 5.470221 5.884798 17 S 3.731255 1.820863 1.820864 4.266966 5.558647 18 O 5.036928 2.709896 2.709895 5.447358 6.960786 19 O 3.877199 2.737690 2.737692 4.392328 5.323023 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421699 3.493617 0.000000 14 H 5.989779 5.026139 2.610122 0.000000 15 H 5.884797 5.470220 3.876466 1.743302 0.000000 16 H 4.819110 2.635968 1.743303 3.876466 4.592846 17 S 5.558646 4.266964 2.443379 2.443379 2.502869 18 O 6.960786 5.447357 2.884043 2.884042 3.201174 19 O 5.323020 4.392322 3.650961 3.650962 3.078797 16 17 18 19 16 H 0.000000 17 S 2.502868 0.000000 18 O 3.201175 1.443051 0.000000 19 O 3.078793 1.446424 2.445472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489493 0.7448886 0.6800154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483861716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786698819950E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 0.002539761 0.000234947 0.006338983 2 6 0.002539784 -0.000234877 0.006339019 3 6 0.000613051 -0.000438801 -0.000353436 4 6 -0.000773798 0.000103077 -0.003575008 5 6 -0.000773812 -0.000103095 -0.003575005 6 6 0.000613015 0.000438817 -0.000353457 7 6 0.002097286 0.002682361 0.007928101 8 6 0.002097327 -0.002682262 0.007928211 9 1 -0.000035248 -0.000032914 -0.000197572 10 1 -0.000176423 0.000010818 -0.000526635 11 1 -0.000176425 -0.000010822 -0.000526634 12 1 -0.000035254 0.000032914 -0.000197575 13 1 -0.000111962 0.001250772 0.000712082 14 1 -0.000111959 -0.001250769 0.000712098 15 1 0.000166989 0.000111993 0.001570262 16 1 0.000166985 -0.000111977 0.001570251 17 16 -0.002441373 -0.000000014 -0.010897372 18 8 -0.002008076 -0.000000030 -0.006447317 19 8 -0.004189868 -0.000000137 -0.006448994 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897372 RMS 0.002990570 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12782 # 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 -0.698871 0.712111 -0.555740 2 6 0 -0.698871 -0.712114 -0.555736 3 6 0 -1.818430 -1.413873 -0.117542 4 6 0 -2.913402 -0.698248 0.391274 5 6 0 -2.913401 0.698252 0.391270 6 6 0 -1.818428 1.413872 -0.117549 7 6 0 0.679188 1.269269 -0.724878 8 6 0 0.679187 -1.269275 -0.724869 9 1 0 -1.824455 -2.501839 -0.112815 10 1 0 -3.761261 -1.241605 0.807208 11 1 0 -3.761259 1.241612 0.807201 12 1 0 -1.824452 2.501838 -0.112828 13 1 0 0.988994 1.330190 -1.785125 14 1 0 0.988993 -1.330203 -1.785116 15 1 0 0.792682 -2.295884 -0.346682 16 1 0 0.792684 2.295881 -0.346697 17 16 0 1.621216 0.000000 0.163052 18 8 0 3.012346 -0.000003 -0.218447 19 8 0 1.355937 0.000007 1.584473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442383 1.392081 0.000000 4 C 2.791074 2.408561 1.403558 0.000000 5 C 2.408561 2.791074 2.432884 1.396500 0.000000 6 C 1.392081 2.442383 2.827745 2.432884 1.403558 7 C 1.496021 2.419409 3.715670 4.245424 3.805068 8 C 2.419408 1.496021 2.574460 3.805068 4.245423 9 H 3.434034 2.160146 1.087993 2.166298 3.417673 10 H 3.879802 3.393553 2.158571 1.089542 2.157525 11 H 3.393553 3.879802 3.417796 2.157525 1.089542 12 H 2.160146 3.434034 3.915719 3.417673 2.166298 13 H 2.177682 2.920838 4.265248 4.907134 4.512730 14 H 2.920838 2.177681 3.266409 4.512730 4.907135 15 H 3.363995 2.185580 2.765566 4.102692 4.821253 16 H 2.185580 3.363996 4.542323 4.821253 4.102692 17 S 2.531120 2.531120 3.729468 4.593735 4.593734 18 O 3.793943 3.793943 5.034442 5.997816 5.997816 19 O 3.051202 3.051204 3.869433 4.487598 4.487597 6 7 8 9 10 6 C 0.000000 7 C 2.574460 0.000000 8 C 3.715669 2.538544 0.000000 9 H 3.915719 4.567724 2.856930 0.000000 10 H 3.417796 5.326289 4.697403 2.487136 0.000000 11 H 2.158571 4.697403 5.326289 4.314054 2.483217 12 H 1.087993 2.856929 4.567724 5.003677 4.314054 13 H 3.266409 1.106262 2.824419 5.039500 5.991597 14 H 4.265248 2.824419 1.106262 3.476322 5.412292 15 H 4.542322 3.586953 1.099924 2.635625 4.814702 16 H 2.765566 1.099924 3.586953 5.470121 5.880791 17 S 3.729467 1.812976 1.812976 4.267078 5.561257 18 O 5.034441 2.703914 2.703913 5.446557 6.962420 19 O 3.869430 2.720683 2.720685 4.388042 5.322729 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 5.412292 3.476322 0.000000 14 H 5.991597 5.039500 2.660394 0.000000 15 H 5.880791 5.470121 3.905902 1.743608 0.000000 16 H 4.814702 2.635624 1.743608 3.905902 4.591764 17 S 5.561256 4.267076 2.442234 2.442233 2.493467 18 O 6.962419 5.446557 2.884068 2.884067 3.196001 19 O 5.322727 4.388037 3.641185 3.641186 3.052496 16 17 18 19 16 H 0.000000 17 S 2.493467 0.000000 18 O 3.196002 1.442492 0.000000 19 O 3.052492 1.445964 2.448308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591400 0.7468159 0.6798692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398733989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801422787200E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 0.002043162 0.000176433 0.005486077 2 6 0.002043180 -0.000176371 0.005486106 3 6 0.000409119 -0.000307502 -0.000058780 4 6 -0.001011349 0.000064591 -0.003473139 5 6 -0.001011364 -0.000064609 -0.003473138 6 6 0.000409086 0.000307518 -0.000058802 7 6 0.001180945 0.002928436 0.006500040 8 6 0.001180972 -0.002928361 0.006500130 9 1 -0.000027853 -0.000021697 -0.000138313 10 1 -0.000203899 0.000012956 -0.000540081 11 1 -0.000203900 -0.000012960 -0.000540080 12 1 -0.000027858 0.000021697 -0.000138317 13 1 -0.000136849 0.001106660 0.000628950 14 1 -0.000136848 -0.001106660 0.000628964 15 1 0.000048867 0.000075155 0.001312890 16 1 0.000048865 -0.000075141 0.001312880 17 16 -0.000219238 -0.000000005 -0.008118349 18 8 -0.001133437 -0.000000022 -0.006446315 19 8 -0.003251602 -0.000000119 -0.004870722 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118349 RMS 0.002479034 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017780 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37180 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695086 0.712389 -0.545103 2 6 0 -0.695087 -0.712393 -0.545099 3 6 0 -1.817803 -1.414420 -0.117428 4 6 0 -2.915805 -0.698112 0.384125 5 6 0 -2.915804 0.698116 0.384122 6 6 0 -1.817801 1.414420 -0.117436 7 6 0 0.681013 1.275083 -0.712329 8 6 0 0.681012 -1.275088 -0.712320 9 1 0 -1.825107 -2.502364 -0.115482 10 1 0 -3.766790 -1.241366 0.793819 11 1 0 -3.766789 1.241373 0.793813 12 1 0 -1.825104 2.502364 -0.115495 13 1 0 0.985990 1.355738 -1.772399 14 1 0 0.985990 -1.355750 -1.772390 15 1 0 0.793148 -2.295853 -0.316184 16 1 0 0.793149 2.295850 -0.316200 17 16 0 1.621630 0.000000 0.157536 18 8 0 3.011068 -0.000003 -0.228436 19 8 0 1.351734 0.000007 1.577832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442686 1.391487 0.000000 4 C 2.790084 2.407332 1.403660 0.000000 5 C 2.407332 2.790084 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 C 1.496074 2.423154 3.719061 4.246505 3.804233 8 C 2.423154 1.496074 2.572428 3.804233 4.246505 9 H 3.434554 2.159980 1.087970 2.166692 3.417938 10 H 3.878819 3.392326 2.158442 1.089564 2.157225 11 H 3.392326 3.878819 3.417915 2.157225 1.089564 12 H 2.159980 3.434554 3.916792 3.417938 2.166692 13 H 2.178571 2.934186 4.274805 4.908452 4.506334 14 H 2.934187 2.178571 3.256316 4.506334 4.908452 15 H 3.364040 2.185084 2.762877 4.098724 4.817738 16 H 2.185084 3.364041 4.541221 4.817739 4.098724 17 S 2.523564 2.523564 3.729060 4.596413 4.596413 18 O 3.787263 3.787263 5.032980 5.999200 5.999200 19 O 3.033779 3.033781 3.862703 4.486000 4.485998 6 7 8 9 10 6 C 0.000000 7 C 2.572428 0.000000 8 C 3.719060 2.550171 0.000000 9 H 3.916792 4.572305 2.853604 0.000000 10 H 3.417915 5.327659 4.696013 2.487384 0.000000 11 H 2.158442 4.696013 5.327658 4.314222 2.482738 12 H 1.087970 2.853604 4.572304 5.004729 4.314222 13 H 3.256316 1.106013 2.852722 5.052979 5.993275 14 H 4.274805 2.852722 1.106013 3.458660 5.402539 15 H 4.541221 3.594592 1.100663 2.634044 4.810102 16 H 2.762877 1.100663 3.594592 5.469773 5.876826 17 S 3.729059 1.807557 1.807557 4.268063 5.566050 18 O 5.032980 2.699843 2.699842 5.446389 6.966014 19 O 3.862700 2.705647 2.705649 4.384233 5.324939 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 5.402539 3.458661 0.000000 14 H 5.993275 5.052979 2.711488 0.000000 15 H 5.876825 5.469772 3.935971 1.743994 0.000000 16 H 4.810102 2.634043 1.743994 3.935971 4.591704 17 S 5.566049 4.268061 2.442685 2.442685 2.486310 18 O 6.966013 5.446389 2.884925 2.884924 3.193399 19 O 5.324936 4.384227 3.632606 3.632607 3.028249 16 17 18 19 16 H 0.000000 17 S 2.486309 0.000000 18 O 3.193400 1.442051 0.000000 19 O 3.028246 1.445713 2.452752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680610 0.7482668 0.6793452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790344454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813980173085E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001564950 0.000130410 0.004696828 2 6 0.001564965 -0.000130355 0.004696853 3 6 0.000196554 -0.000192720 0.000148083 4 6 -0.001255359 0.000041579 -0.003347284 5 6 -0.001255371 -0.000041596 -0.003347285 6 6 0.000196526 0.000192735 0.000148059 7 6 0.000656004 0.002692238 0.005436950 8 6 0.000656020 -0.002692183 0.005437019 9 1 -0.000022548 -0.000012926 -0.000078584 10 1 -0.000221257 0.000012725 -0.000536877 11 1 -0.000221258 -0.000012729 -0.000536877 12 1 -0.000022552 0.000012927 -0.000078587 13 1 -0.000144672 0.000937602 0.000556231 14 1 -0.000144671 -0.000937602 0.000556243 15 1 -0.000008355 0.000066997 0.001087371 16 1 -0.000008356 -0.000066986 0.001087363 17 16 0.001122406 0.000000000 -0.006081529 18 8 -0.000558242 -0.000000014 -0.006220901 19 8 -0.002094785 -0.000000103 -0.003623076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220901 RMS 0.002092352 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771643 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61585 # 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 -0.691778 0.712618 -0.534496 2 6 0 -0.691779 -0.712622 -0.534492 3 6 0 -1.817577 -1.414814 -0.116896 4 6 0 -2.919172 -0.697995 0.376105 5 6 0 -2.919171 0.697999 0.376101 6 6 0 -1.817576 1.414814 -0.116903 7 6 0 0.682164 1.280987 -0.699981 8 6 0 0.682164 -1.280992 -0.699972 9 1 0 -1.825756 -2.502739 -0.116972 10 1 0 -3.773709 -1.241151 0.778512 11 1 0 -3.773707 1.241158 0.778506 12 1 0 -1.825753 2.502739 -0.116985 13 1 0 0.982422 1.380585 -1.759475 14 1 0 0.982422 -1.380598 -1.759465 15 1 0 0.792621 -2.295818 -0.286661 16 1 0 0.792622 2.295816 -0.286677 17 16 0 1.623045 0.000000 0.152715 18 8 0 3.010404 -0.000003 -0.239537 19 8 0 1.349062 0.000007 1.572128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789320 2.406383 1.403706 0.000000 5 C 2.406383 2.789320 2.433215 1.395994 0.000000 6 C 1.391001 2.442904 2.829628 2.433215 1.403706 7 C 1.496043 2.426846 3.722370 4.247818 3.803610 8 C 2.426845 1.496043 2.570329 3.803609 4.247817 9 H 3.434931 2.159802 1.087956 2.166976 3.418099 10 H 3.878080 3.391403 2.158324 1.089579 2.156959 11 H 3.391403 3.878079 3.417949 2.156959 1.089579 12 H 2.159802 3.434931 3.917561 3.418099 2.166976 13 H 2.179380 2.947040 4.283961 4.909545 4.499893 14 H 2.947040 2.179380 3.246414 4.499893 4.909545 15 H 3.363860 2.184347 2.760095 4.095083 4.814519 16 H 2.184347 3.363860 4.539905 4.814520 4.095083 17 S 2.517636 2.517636 3.729916 4.600960 4.600960 18 O 3.781663 3.781663 5.032507 6.002173 6.002172 19 O 3.018395 3.018397 3.857736 4.487260 4.487258 6 7 8 9 10 6 C 0.000000 7 C 2.570329 0.000000 8 C 3.722370 2.561979 0.000000 9 H 3.917561 4.576695 2.849950 0.000000 10 H 3.417949 5.329346 4.694923 2.487573 0.000000 11 H 2.158324 4.694923 5.329345 4.314297 2.482308 12 H 1.087956 2.849949 4.576695 5.005478 4.314297 13 H 3.246414 1.105713 2.880398 5.065953 5.994636 14 H 4.283961 2.880398 1.105713 3.441344 5.392732 15 H 4.539905 3.602300 1.101317 2.632015 4.806067 16 H 2.760094 1.101317 3.602300 5.469079 5.873341 17 S 3.729914 1.803683 1.803683 4.269737 5.572883 18 O 5.032507 2.696969 2.696968 5.446755 6.971445 19 O 3.857732 2.692237 2.692239 4.381354 5.330392 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 5.392732 3.441344 0.000000 14 H 5.994636 5.065954 2.761183 0.000000 15 H 5.873341 5.469079 3.964990 1.744364 0.000000 16 H 4.806067 2.632015 1.744364 3.964990 4.591634 17 S 5.572882 4.269736 2.443948 2.443948 2.480612 18 O 6.971445 5.446755 2.885991 2.885989 3.192421 19 O 5.330390 4.381349 3.624914 3.624915 3.005917 16 17 18 19 16 H 0.000000 17 S 2.480612 0.000000 18 O 3.192422 1.441744 0.000000 19 O 3.005914 1.445614 2.458086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763163 0.7491870 0.6784549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738416353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824741732289E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 0.001138719 0.000096936 0.004012014 2 6 0.001138729 -0.000096890 0.004012032 3 6 -0.000008242 -0.000101378 0.000275342 4 6 -0.001466350 0.000027462 -0.003212612 5 6 -0.001466359 -0.000027477 -0.003212616 6 6 -0.000008268 0.000101394 0.000275319 7 6 0.000354440 0.002246943 0.004610263 8 6 0.000354447 -0.002246899 0.004610314 9 1 -0.000020886 -0.000006593 -0.000027840 10 1 -0.000229426 0.000011554 -0.000522740 11 1 -0.000229427 -0.000011557 -0.000522740 12 1 -0.000020890 0.000006594 -0.000027844 13 1 -0.000141009 0.000766323 0.000489845 14 1 -0.000141008 -0.000766324 0.000489855 15 1 -0.000029495 0.000069501 0.000893658 16 1 -0.000029495 -0.000069491 0.000893651 17 16 0.001865867 0.000000000 -0.004556877 18 8 -0.000217379 -0.000000007 -0.005856441 19 8 -0.000843969 -0.000000088 -0.002622585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856441 RMS 0.001791394 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347385 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85989 # 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 -0.689056 0.712804 -0.523987 2 6 0 -0.689056 -0.712807 -0.523982 3 6 0 -1.817859 -1.415057 -0.116024 4 6 0 -2.923591 -0.697889 0.367206 5 6 0 -2.923591 0.697893 0.367202 6 6 0 -1.817858 1.415056 -0.116032 7 6 0 0.682827 1.286499 -0.687802 8 6 0 0.682826 -1.286504 -0.687793 9 1 0 -1.826504 -2.502972 -0.117231 10 1 0 -3.781979 -1.240988 0.761436 11 1 0 -3.781978 1.240995 0.761430 12 1 0 -1.826501 2.502972 -0.117244 13 1 0 0.978457 1.403830 -1.746476 14 1 0 0.978457 -1.403842 -1.746466 15 1 0 0.791616 -2.295497 -0.258530 16 1 0 0.791618 2.295494 -0.258546 17 16 0 1.625251 0.000000 0.148555 18 8 0 3.010176 -0.000003 -0.251537 19 8 0 1.348619 0.000007 1.567446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405740 1.403739 0.000000 5 C 2.405740 2.788804 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 C 1.496002 2.430252 3.725421 4.249363 3.803385 8 C 2.430251 1.496002 2.568437 3.803385 4.249363 9 H 3.435179 2.159612 1.087951 2.167165 3.418159 10 H 3.877601 3.390789 2.158241 1.089589 2.156736 11 H 3.390789 3.877601 3.417937 2.156736 1.089589 12 H 2.159612 3.435179 3.918038 3.418159 2.167165 13 H 2.180045 2.958926 4.292304 4.910280 4.493546 14 H 2.958926 2.180045 3.236950 4.493546 4.910281 15 H 3.363440 2.183521 2.757688 4.092269 4.811932 16 H 2.183521 3.363440 4.538488 4.811932 4.092269 17 S 2.513248 2.513248 3.731942 4.607258 4.607257 18 O 3.777120 3.777120 5.032957 6.006620 6.006620 19 O 3.005708 3.005710 3.855263 4.492150 4.492149 6 7 8 9 10 6 C 0.000000 7 C 2.568437 0.000000 8 C 3.725420 2.573003 0.000000 9 H 3.918038 4.580653 2.846414 0.000000 10 H 3.417937 5.331320 4.694339 2.487679 0.000000 11 H 2.158241 4.694340 5.331320 4.314303 2.481982 12 H 1.087951 2.846414 4.580653 5.005944 4.314303 13 H 3.236951 1.105421 2.906218 5.077927 5.995535 14 H 4.292305 2.906218 1.105421 3.424952 5.383108 15 H 4.538487 3.609266 1.101893 2.630127 4.803134 16 H 2.757688 1.101893 3.609266 5.468072 5.870678 17 S 3.731941 1.800760 1.800760 4.272016 5.581560 18 O 5.032957 2.694804 2.694803 5.447602 6.978505 19 O 3.855260 2.680388 2.680390 4.380005 5.339734 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 5.383108 3.424953 0.000000 14 H 5.995535 5.077928 2.807672 0.000000 15 H 5.870677 5.468072 3.991730 1.744681 0.000000 16 H 4.803134 2.630126 1.744681 3.991730 4.590991 17 S 5.581559 4.272015 2.445449 2.445449 2.475878 18 O 6.978505 5.447602 2.886775 2.886774 3.192389 19 O 5.339731 4.380000 3.617985 3.617986 2.985595 16 17 18 19 16 H 0.000000 17 S 2.475878 0.000000 18 O 3.192390 1.441558 0.000000 19 O 2.985592 1.445606 2.463629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842392 0.7495387 0.6772129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290214794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834035166412E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779943 0.000072906 0.003446282 2 6 0.000779950 -0.000072868 0.003446299 3 6 -0.000192661 -0.000035128 0.000335424 4 6 -0.001620415 0.000017984 -0.003076869 5 6 -0.001620423 -0.000017998 -0.003076874 6 6 -0.000192684 0.000035142 0.000335399 7 6 0.000164986 0.001768850 0.003942384 8 6 0.000164993 -0.001768818 0.003942424 9 1 -0.000023128 -0.000002147 0.000008496 10 1 -0.000230073 0.000010393 -0.000502840 11 1 -0.000230074 -0.000010396 -0.000502841 12 1 -0.000023132 0.000002148 0.000008493 13 1 -0.000132112 0.000609555 0.000427217 14 1 -0.000132112 -0.000609554 0.000427224 15 1 -0.000033873 0.000071388 0.000730396 16 1 -0.000033873 -0.000071380 0.000730391 17 16 0.002233462 -0.000000002 -0.003384093 18 8 -0.000040429 0.000000000 -0.005432618 19 8 0.000381657 -0.000000075 -0.001804295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432618 RMS 0.001561929 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618635 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10387 # 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 -0.686986 0.712950 -0.513645 2 6 0 -0.686987 -0.712953 -0.513641 3 6 0 -1.818717 -1.415168 -0.114934 4 6 0 -2.929023 -0.697792 0.357503 5 6 0 -2.929022 0.697796 0.357500 6 6 0 -1.818716 1.415168 -0.114942 7 6 0 0.683077 1.291340 -0.675886 8 6 0 0.683076 -1.291345 -0.675877 9 1 0 -1.827487 -2.503087 -0.116441 10 1 0 -3.791444 -1.240884 0.742854 11 1 0 -3.791442 1.240891 0.742848 12 1 0 -1.827484 2.503087 -0.116455 13 1 0 0.974207 1.424777 -1.733639 14 1 0 0.974207 -1.424790 -1.733629 15 1 0 0.790418 -2.294817 -0.232269 16 1 0 0.790420 2.294814 -0.232286 17 16 0 1.628054 0.000000 0.145068 18 8 0 3.010212 -0.000003 -0.264181 19 8 0 1.350939 0.000007 1.563901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788516 2.405379 1.403782 0.000000 5 C 2.405379 2.788515 2.433225 1.395587 0.000000 6 C 1.390283 2.443086 2.830336 2.433225 1.403782 7 C 1.495972 2.433226 3.728113 4.251095 3.803609 8 C 2.433226 1.495972 2.566897 3.803609 4.251094 9 H 3.435317 2.159418 1.087955 2.167278 3.418135 10 H 3.877359 3.390449 2.158199 1.089593 2.156559 11 H 3.390449 3.877359 3.417906 2.156559 1.089593 12 H 2.159418 3.435317 3.918265 3.418135 2.167278 13 H 2.180515 2.969486 4.299525 4.910538 4.487378 14 H 2.969487 2.180515 3.228109 4.487378 4.910538 15 H 3.362819 2.182702 2.755928 4.090546 4.810176 16 H 2.182702 3.362820 4.537107 4.810177 4.090546 17 S 2.510301 2.510302 3.735042 4.615083 4.615083 18 O 3.773567 3.773567 5.034235 6.012313 6.012313 19 O 2.996269 2.996270 3.855895 4.501155 4.501153 6 7 8 9 10 6 C 0.000000 7 C 2.566897 0.000000 8 C 3.728113 2.582685 0.000000 9 H 3.918265 4.584057 2.843275 0.000000 10 H 3.417906 5.333509 4.694323 2.487704 0.000000 11 H 2.158199 4.694324 5.333509 4.314263 2.481775 12 H 1.087955 2.843275 4.584057 5.006173 4.314263 13 H 3.228110 1.105171 2.929323 5.088509 5.995848 14 H 4.299526 2.929323 1.105171 3.409913 5.373845 15 H 4.537106 3.615085 1.102390 2.628730 4.801572 16 H 2.755928 1.102390 3.615085 5.466874 5.869032 17 S 3.735041 1.798474 1.798474 4.274879 5.591788 18 O 5.034235 2.693069 2.693069 5.448906 6.986875 19 O 3.855893 2.670249 2.670250 4.380801 5.353319 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 5.373846 3.409914 0.000000 14 H 5.995848 5.088510 2.849566 0.000000 15 H 5.869031 5.466873 4.015378 1.744937 0.000000 16 H 4.801573 2.628729 1.744937 4.015378 4.589631 17 S 5.591788 4.274878 2.446844 2.446844 2.471882 18 O 6.986875 5.448906 2.886974 2.886972 3.192909 19 O 5.353317 4.380796 3.611879 3.611880 2.967596 16 17 18 19 16 H 0.000000 17 S 2.471882 0.000000 18 O 3.192911 1.441473 0.000000 19 O 2.967594 1.445641 2.468819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918942 0.7493130 0.6756496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470462323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842186608799E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 0.000492169 0.000054983 0.002996159 2 6 0.000492177 -0.000054951 0.002996171 3 6 -0.000348631 0.000008148 0.000342767 4 6 -0.001710876 0.000010847 -0.002943560 5 6 -0.001710882 -0.000010859 -0.002943566 6 6 -0.000348646 -0.000008137 0.000342742 7 6 0.000031507 0.001344857 0.003401466 8 6 0.000031509 -0.001344829 0.003401493 9 1 -0.000028313 0.000000920 0.000029623 10 1 -0.000225164 0.000009584 -0.000480532 11 1 -0.000225165 -0.000009587 -0.000480533 12 1 -0.000028316 -0.000000919 0.000029619 13 1 -0.000121869 0.000476832 0.000368801 14 1 -0.000121869 -0.000476832 0.000368807 15 1 -0.000032376 0.000068468 0.000597189 16 1 -0.000032376 -0.000068462 0.000597186 17 16 0.002376430 -0.000000004 -0.002471066 18 8 0.000028974 0.000000005 -0.005012772 19 8 0.001481716 -0.000000063 -0.001139994 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012772 RMS 0.001397309 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471584 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34782 # 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 -0.685582 0.713059 -0.503560 2 6 0 -0.685582 -0.713062 -0.503555 3 6 0 -1.820162 -1.415180 -0.113772 4 6 0 -2.935292 -0.697703 0.347176 5 6 0 -2.935292 0.697707 0.347172 6 6 0 -1.820160 1.415180 -0.113780 7 6 0 0.682950 1.295394 -0.664375 8 6 0 0.682949 -1.295399 -0.664366 9 1 0 -1.828819 -2.503111 -0.114953 10 1 0 -3.801804 -1.240833 0.723183 11 1 0 -3.801803 1.240839 0.723177 12 1 0 -1.828816 2.503111 -0.114967 13 1 0 0.969768 1.443026 -1.721223 14 1 0 0.969767 -1.443039 -1.721213 15 1 0 0.789153 -2.293836 -0.208258 16 1 0 0.789155 2.293834 -0.208274 17 16 0 1.631267 0.000000 0.142268 18 8 0 3.010352 -0.000003 -0.277187 19 8 0 1.356227 0.000007 1.561553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433161 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403838 7 C 1.495946 2.435701 3.730408 4.252922 3.804225 8 C 2.435701 1.495946 2.565749 3.804225 4.252922 9 H 3.435368 2.159231 1.087966 2.167336 3.418051 10 H 3.877297 3.390320 2.158193 1.089594 2.156424 11 H 3.390320 3.877297 3.417868 2.156424 1.089594 12 H 2.159231 3.435368 3.918301 3.418051 2.167336 13 H 2.180765 2.978525 4.305456 4.910243 4.481434 14 H 2.978526 2.180765 3.219992 4.481434 4.910244 15 H 3.362062 2.181947 2.754903 4.089944 4.809295 16 H 2.181947 3.362062 4.535885 4.809296 4.089944 17 S 2.508652 2.508652 3.739071 4.624093 4.624093 18 O 3.770892 3.770892 5.036199 6.018912 6.018912 19 O 2.990338 2.990339 3.859911 4.514272 4.514271 6 7 8 9 10 6 C 0.000000 7 C 2.565749 0.000000 8 C 3.730408 2.590793 0.000000 9 H 3.918301 4.586882 2.840669 0.000000 10 H 3.417868 5.335802 4.694815 2.487668 0.000000 11 H 2.158193 4.694815 5.335802 4.314196 2.481672 12 H 1.087966 2.840669 4.586882 5.006222 4.314196 13 H 3.219992 1.104983 2.949268 5.097468 5.995508 14 H 4.305456 2.949269 1.104983 3.396455 5.365059 15 H 4.535884 3.619654 1.102810 2.627980 4.801384 16 H 2.754903 1.102810 3.619654 5.465636 5.868423 17 S 3.739070 1.796670 1.796670 4.278308 5.603159 18 O 5.036199 2.691611 2.691610 5.450637 6.996133 19 O 3.859909 2.661971 2.661972 4.384152 5.371018 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365059 3.396456 0.000000 14 H 5.995509 5.097469 2.886065 0.000000 15 H 5.868422 5.465635 4.035570 1.745139 0.000000 16 H 4.801385 2.627979 1.745139 4.035570 4.587670 17 S 5.603158 4.278307 2.447959 2.447959 2.468543 18 O 6.996133 5.450637 2.886444 2.886442 3.193767 19 O 5.371016 4.384148 3.606699 3.606700 2.952205 16 17 18 19 16 H 0.000000 17 S 2.468543 0.000000 18 O 3.193768 1.441464 0.000000 19 O 2.952203 1.445689 2.473276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991953 0.7485497 0.6738208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309045186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849504582779E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 0.000271389 0.000040990 0.002646715 2 6 0.000271393 -0.000040964 0.002646722 3 6 -0.000472313 0.000033191 0.000313324 4 6 -0.001744868 0.000005175 -0.002814825 5 6 -0.001744875 -0.000005186 -0.002814835 6 6 -0.000472326 -0.000033181 0.000313301 7 6 -0.000068058 0.001004785 0.002975772 8 6 -0.000068056 -0.001004764 0.002975789 9 1 -0.000034855 0.000002911 0.000038197 10 1 -0.000216795 0.000009051 -0.000457560 11 1 -0.000216796 -0.000009054 -0.000457561 12 1 -0.000034857 -0.000002910 0.000038194 13 1 -0.000112015 0.000371527 0.000317218 14 1 -0.000112015 -0.000371527 0.000317223 15 1 -0.000029792 0.000061580 0.000493134 16 1 -0.000029791 -0.000061575 0.000493132 17 16 0.002392935 -0.000000005 -0.001765263 18 8 0.000032039 0.000000008 -0.004638366 19 8 0.002389656 -0.000000053 -0.000620311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638366 RMS 0.001287250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933903 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59179 # 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 -0.684790 0.713132 -0.493809 2 6 0 -0.684790 -0.713136 -0.493805 3 6 0 -1.822139 -1.415128 -0.112674 4 6 0 -2.942145 -0.697625 0.336456 5 6 0 -2.942145 0.697628 0.336453 6 6 0 -1.822137 1.415128 -0.112682 7 6 0 0.682485 1.298677 -0.653356 8 6 0 0.682484 -1.298682 -0.653347 9 1 0 -1.830556 -2.503075 -0.113160 10 1 0 -3.812695 -1.240819 0.702913 11 1 0 -3.812693 1.240826 0.702907 12 1 0 -1.830553 2.503075 -0.113174 13 1 0 0.965233 1.458560 -1.709393 14 1 0 0.965232 -1.458573 -1.709383 15 1 0 0.787862 -2.292656 -0.186584 16 1 0 0.787863 2.292655 -0.186601 17 16 0 1.634719 0.000000 0.140124 18 8 0 3.010466 -0.000003 -0.290308 19 8 0 1.364298 0.000006 1.560338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437681 3.732320 4.254749 3.805117 8 C 2.437681 1.495914 2.564960 3.805117 4.254749 9 H 3.435355 2.159062 1.087980 2.167357 3.417935 10 H 3.877352 3.390335 2.158212 1.089590 2.156323 11 H 3.390335 3.877352 3.417831 2.156323 1.089590 12 H 2.159062 3.435355 3.918211 3.417935 2.167357 13 H 2.180798 2.986050 4.310108 4.909403 4.475723 14 H 2.986050 2.180798 3.212601 4.475723 4.909403 15 H 3.361229 2.181278 2.754564 4.090312 4.809191 16 H 2.181278 3.361229 4.534890 4.809192 4.090312 17 S 2.508097 2.508097 3.743842 4.633887 4.633887 18 O 3.768937 3.768937 5.038670 6.026034 6.026034 19 O 2.987780 2.987782 3.867163 4.531008 4.531007 6 7 8 9 10 6 C 0.000000 7 C 2.564960 0.000000 8 C 3.732319 2.597359 0.000000 9 H 3.918211 4.589172 2.838615 0.000000 10 H 3.417831 5.338084 4.695681 2.487597 0.000000 11 H 2.158212 4.695681 5.338084 4.314119 2.481645 12 H 1.087980 2.838614 4.589172 5.006150 4.314119 13 H 3.212601 1.104864 2.966069 5.104796 5.994536 14 H 4.310109 2.966069 1.104864 3.384574 5.356788 15 H 4.534889 3.623073 1.103158 2.627885 4.802363 16 H 2.754564 1.103158 3.623073 5.464479 5.868714 17 S 3.743841 1.795250 1.795250 4.282250 5.615218 18 O 5.038670 2.690329 2.690328 5.452728 7.005829 19 O 3.867161 2.655533 2.655534 4.390114 5.392224 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356788 3.384575 0.000000 14 H 5.994536 5.104797 2.917133 0.000000 15 H 5.868713 5.464479 4.052411 1.745299 0.000000 16 H 4.802363 2.627884 1.745299 4.052411 4.585311 17 S 5.615217 4.282248 2.448739 2.448739 2.465802 18 O 7.005828 5.452728 2.885167 2.885165 3.194838 19 O 5.392222 4.390111 3.602468 3.602469 2.939442 16 17 18 19 16 H 0.000000 17 S 2.465802 0.000000 18 O 3.194839 1.441511 0.000000 19 O 2.939440 1.445730 2.476845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060385 0.7473363 0.6718004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856048264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856244923854E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 0.000108611 0.000029940 0.002377802 2 6 0.000108616 -0.000029918 0.002377812 3 6 -0.000563807 0.000045799 0.000262654 4 6 -0.001736503 0.000000905 -0.002692477 5 6 -0.001736509 -0.000000915 -0.002692488 6 6 -0.000563817 -0.000045791 0.000262633 7 6 -0.000141638 0.000748960 0.002653289 8 6 -0.000141637 -0.000748942 0.002653300 9 1 -0.000041275 0.000004034 0.000038327 10 1 -0.000206782 0.000008592 -0.000434883 11 1 -0.000206783 -0.000008594 -0.000434885 12 1 -0.000041277 -0.000004033 0.000038323 13 1 -0.000103164 0.000292360 0.000275076 14 1 -0.000103164 -0.000292360 0.000275079 15 1 -0.000027780 0.000053538 0.000415279 16 1 -0.000027780 -0.000053534 0.000415278 17 16 0.002344093 -0.000000004 -0.001228526 18 8 -0.000002222 0.000000009 -0.004327282 19 8 0.003082817 -0.000000046 -0.000234310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327282 RMS 0.001216388 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223883 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83584 # 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 -0.684514 0.713175 -0.484430 2 6 0 -0.684514 -0.713178 -0.484426 3 6 0 -1.824553 -1.415037 -0.111738 4 6 0 -2.949330 -0.697557 0.325558 5 6 0 -2.949329 0.697561 0.325554 6 6 0 -1.824551 1.415037 -0.111746 7 6 0 0.681739 1.301294 -0.642821 8 6 0 0.681738 -1.301299 -0.642812 9 1 0 -1.832688 -2.503002 -0.111380 10 1 0 -3.823781 -1.240831 0.682468 11 1 0 -3.823779 1.240837 0.682462 12 1 0 -1.832686 2.503002 -0.111395 13 1 0 0.960690 1.471700 -1.698165 14 1 0 0.960690 -1.471713 -1.698154 15 1 0 0.786545 -2.291364 -0.167019 16 1 0 0.786547 2.291362 -0.167036 17 16 0 1.638279 0.000000 0.138560 18 8 0 3.010458 -0.000003 -0.303387 19 8 0 1.374701 0.000006 1.560083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 C 1.495867 2.439229 3.733899 4.256504 3.806166 8 C 2.439229 1.495867 2.564462 3.806166 4.256503 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877472 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 H 2.180644 2.992249 4.313650 4.908094 4.470233 14 H 2.992249 2.180644 3.205854 4.470233 4.908094 15 H 3.360360 2.180695 2.754784 4.091407 4.809683 16 H 2.180695 3.360360 4.534125 4.809684 4.091407 17 S 2.508406 2.508407 3.749157 4.644105 4.644104 18 O 3.767522 3.767521 5.041466 6.033343 6.033343 19 O 2.988145 2.988146 3.877184 4.550592 4.550591 6 7 8 9 10 6 C 0.000000 7 C 2.564462 0.000000 8 C 3.733899 2.602593 0.000000 9 H 3.918047 4.591017 2.837049 0.000000 10 H 3.417796 5.340271 4.696778 2.487513 0.000000 11 H 2.158246 4.696778 5.340271 4.314042 2.481668 12 H 1.087995 2.837049 4.591017 5.006003 4.314042 13 H 3.205855 1.104808 2.980119 5.110684 5.993029 14 H 4.313650 2.980119 1.104808 3.374072 5.349002 15 H 4.534125 3.625543 1.103445 2.628358 4.804201 16 H 2.754784 1.103445 3.625543 5.463461 5.869681 17 S 3.749157 1.794127 1.794127 4.286618 5.627574 18 O 5.041466 2.689149 2.689148 5.455083 7.015582 19 O 3.877182 2.650723 2.650724 4.398429 5.416095 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.349003 3.374073 0.000000 14 H 5.993029 5.110685 2.943412 0.000000 15 H 5.869680 5.463461 4.066372 1.745431 0.000000 16 H 4.804202 2.628358 1.745431 4.066372 4.582726 17 S 5.627574 4.286617 2.449201 2.449200 2.463570 18 O 7.015581 5.455083 2.883203 2.883202 3.196048 19 O 5.416094 4.398426 3.599092 3.599093 2.929024 16 17 18 19 16 H 0.000000 17 S 2.463570 0.000000 18 O 3.196049 1.441594 0.000000 19 O 2.929023 1.445753 2.479561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123781 0.7457833 0.6696613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175336050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862589811453E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 -0.000007504 0.000021239 0.002169207 2 6 -0.000007501 -0.000021221 0.002169213 3 6 -0.000626639 0.000051136 0.000203620 4 6 -0.001700015 -0.000002226 -0.002577976 5 6 -0.001700021 0.000002217 -0.002577987 6 6 -0.000626648 -0.000051130 0.000203600 7 6 -0.000193948 0.000564872 0.002416382 8 6 -0.000193946 -0.000564856 0.002416387 9 1 -0.000046663 0.000004541 0.000033799 10 1 -0.000196289 0.000008091 -0.000413165 11 1 -0.000196290 -0.000008093 -0.000413167 12 1 -0.000046664 -0.000004540 0.000033796 13 1 -0.000095435 0.000235226 0.000243145 14 1 -0.000095436 -0.000235226 0.000243148 15 1 -0.000026675 0.000046551 0.000358931 16 1 -0.000026675 -0.000046548 0.000358930 17 16 0.002265545 -0.000000006 -0.000827732 18 8 -0.000055279 0.000000009 -0.004078401 19 8 0.003576084 -0.000000038 0.000038269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078401 RMS 0.001169260 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583219 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07998 # 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 -0.684643 0.713192 -0.475416 2 6 0 -0.684644 -0.713195 -0.475411 3 6 0 -1.827299 -1.414926 -0.111015 4 6 0 -2.956652 -0.697501 0.314627 5 6 0 -2.956651 0.697505 0.314623 6 6 0 -1.827298 1.414926 -0.111024 7 6 0 0.680774 1.303388 -0.632688 8 6 0 0.680773 -1.303393 -0.632678 9 1 0 -1.835162 -2.502907 -0.109812 10 1 0 -3.834824 -1.240857 0.662129 11 1 0 -3.834823 1.240864 0.662122 12 1 0 -1.835160 2.502907 -0.109826 13 1 0 0.956207 1.482937 -1.687438 14 1 0 0.956206 -1.482949 -1.687427 15 1 0 0.785189 -2.290008 -0.149139 16 1 0 0.785190 2.290006 -0.149156 17 16 0 1.641864 0.000000 0.137475 18 8 0 3.010272 -0.000003 -0.316360 19 8 0 1.386909 0.000006 1.560573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829852 2.432893 1.404032 7 C 1.495804 2.440432 3.735212 4.258149 3.807276 8 C 2.440432 1.495804 2.564176 3.807276 4.258148 9 H 3.435207 2.158802 1.088010 2.167343 3.417677 10 H 3.877622 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417764 2.156199 1.089578 12 H 2.158802 3.435207 3.917841 3.417677 2.167343 13 H 2.180342 2.997397 4.316320 4.906427 4.464931 14 H 2.997398 2.180342 3.199625 4.464930 4.906428 15 H 3.359475 2.180183 2.755416 4.092985 4.810579 16 H 2.180183 3.359475 4.533551 4.810580 4.092985 17 S 2.509365 2.509365 3.754844 4.654485 4.654485 18 O 3.766476 3.766476 5.044429 6.040598 6.040598 19 O 2.990854 2.990855 3.889393 4.572244 4.572243 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735211 2.606781 0.000000 9 H 3.917841 4.592517 2.835869 0.000000 10 H 3.417764 5.342318 4.697984 2.487430 0.000000 11 H 2.158288 4.697984 5.342318 4.313971 2.481721 12 H 1.088010 2.835869 4.592517 5.005814 4.313971 13 H 3.199626 1.104807 2.991991 5.115426 5.991118 14 H 4.316321 2.991991 1.104807 3.364657 5.341628 15 H 4.533550 3.627287 1.103685 2.629279 4.806599 16 H 2.755416 1.103685 3.627288 5.462583 5.871091 17 S 3.754844 1.793227 1.793227 4.291317 5.639955 18 O 5.044429 2.688019 2.688019 5.457602 7.025133 19 O 3.889390 2.647229 2.647230 4.408684 5.441823 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341628 3.364658 0.000000 14 H 5.991118 5.115427 2.965886 0.000000 15 H 5.871091 5.462582 4.078078 1.745542 0.000000 16 H 4.806599 2.629279 1.745542 4.078078 4.580014 17 S 5.639955 4.291316 2.449394 2.449394 2.461742 18 O 7.025133 5.457602 2.880650 2.880649 3.197355 19 O 5.441821 4.408681 3.596409 3.596409 2.920504 16 17 18 19 16 H 0.000000 17 S 2.461742 0.000000 18 O 3.197356 1.441703 0.000000 19 O 2.920503 1.445756 2.481569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182306 0.7439948 0.6674615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329679974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868652748954E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.000088289 0.000014502 0.002004190 2 6 -0.000088286 -0.000014486 0.002004196 3 6 -0.000665957 0.000052790 0.000144786 4 6 -0.001646487 -0.000004490 -0.002471980 5 6 -0.001646492 0.000004481 -0.002471991 6 6 -0.000665964 -0.000052785 0.000144767 7 6 -0.000229479 0.000436347 0.002245053 8 6 -0.000229479 -0.000436332 0.002245056 9 1 -0.000050678 0.000004685 0.000027302 10 1 -0.000185851 0.000007555 -0.000392861 11 1 -0.000185852 -0.000007557 -0.000392862 12 1 -0.000050679 -0.000004684 0.000027299 13 1 -0.000088703 0.000195157 0.000220272 14 1 -0.000088703 -0.000195156 0.000220274 15 1 -0.000026336 0.000041427 0.000319025 16 1 -0.000026336 -0.000041424 0.000319025 17 16 0.002175696 -0.000000006 -0.000532636 18 8 -0.000116381 0.000000008 -0.003880715 19 8 0.003904255 -0.000000032 0.000221798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904255 RMS 0.001134462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32419 # 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 -0.685077 0.713187 -0.466731 2 6 0 -0.685077 -0.713190 -0.466726 3 6 0 -1.830286 -1.414804 -0.110518 4 6 0 -2.963982 -0.697455 0.303743 5 6 0 -2.963981 0.697458 0.303739 6 6 0 -1.830285 1.414804 -0.110526 7 6 0 0.679647 1.305096 -0.622845 8 6 0 0.679646 -1.305101 -0.622836 9 1 0 -1.837910 -2.502799 -0.108547 10 1 0 -3.845682 -1.240893 0.642038 11 1 0 -3.845681 1.240899 0.642032 12 1 0 -1.837908 2.502800 -0.108562 13 1 0 0.951823 1.492775 -1.677066 14 1 0 0.951823 -1.492788 -1.677054 15 1 0 0.783777 -2.288609 -0.132487 16 1 0 0.783779 2.288608 -0.132504 17 16 0 1.645426 0.000000 0.136767 18 8 0 3.009874 -0.000003 -0.329224 19 8 0 1.400454 0.000006 1.561602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 C 1.495727 2.441377 3.736322 4.259672 3.808386 8 C 2.441377 1.495727 2.564033 3.808386 4.259672 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179934 3.001774 4.318359 4.904512 4.459780 14 H 3.001774 2.179934 3.193783 4.459780 4.904512 15 H 3.358576 2.179724 2.756328 4.094846 4.811713 16 H 2.179724 3.358576 4.533110 4.811714 4.094847 17 S 2.510794 2.510794 3.760770 4.664864 4.664864 18 O 3.765662 3.765662 5.047440 6.047648 6.047647 19 O 2.995363 2.995364 3.903249 4.595320 4.595319 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736322 2.610197 0.000000 9 H 3.917612 4.593764 2.834971 0.000000 10 H 3.417734 5.344212 4.699216 2.487356 0.000000 11 H 2.158335 4.699216 5.344211 4.313907 2.481792 12 H 1.088024 2.834971 4.593763 5.005599 4.313907 13 H 3.193783 1.104846 3.002264 5.119324 5.988927 14 H 4.318359 3.002264 1.104846 3.356031 5.334576 15 H 4.533109 3.628500 1.103891 2.630531 4.809314 16 H 2.756328 1.103891 3.628500 5.461814 5.872751 17 S 3.760770 1.792489 1.792489 4.296255 5.652202 18 O 5.047440 2.686904 2.686904 5.460192 7.034331 19 O 3.903247 2.644737 2.644738 4.420456 5.468764 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334576 3.356032 0.000000 14 H 5.988927 5.119325 2.985563 0.000000 15 H 5.872750 5.461813 4.088133 1.745641 0.000000 16 H 4.809314 2.630531 1.745641 4.088133 4.577218 17 S 5.652201 4.296254 2.449378 2.449377 2.460217 18 O 7.034331 5.460192 2.877609 2.877608 3.198740 19 O 5.468762 4.420454 3.594245 3.594246 2.913415 16 17 18 19 16 H 0.000000 17 S 2.460217 0.000000 18 O 3.198740 1.441828 0.000000 19 O 2.913414 1.445741 2.483034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236475 0.7420546 0.6652409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371284603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874498080844E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143374 0.000009366 0.001870332 2 6 -0.000143372 -0.000009352 0.001870336 3 6 -0.000687042 0.000052801 0.000090815 4 6 -0.001583442 -0.000006153 -0.002374369 5 6 -0.001583446 0.000006144 -0.002374379 6 6 -0.000687049 -0.000052797 0.000090797 7 6 -0.000252421 0.000348349 0.002121109 8 6 -0.000252420 -0.000348334 0.002121109 9 1 -0.000053336 0.000004654 0.000020430 10 1 -0.000175670 0.000007031 -0.000374181 11 1 -0.000175670 -0.000007033 -0.000374183 12 1 -0.000053337 -0.000004654 0.000020427 13 1 -0.000082773 0.000167582 0.000204424 14 1 -0.000082774 -0.000167581 0.000204425 15 1 -0.000026506 0.000038049 0.000291085 16 1 -0.000026506 -0.000038047 0.000291085 17 16 0.002083082 -0.000000005 -0.000317410 18 8 -0.000179806 0.000000006 -0.003720946 19 8 0.004105862 -0.000000028 0.000339091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105862 RMS 0.001105238 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814654 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56844 # 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 -0.685735 0.713164 -0.458329 2 6 0 -0.685735 -0.713167 -0.458325 3 6 0 -1.833439 -1.414676 -0.110236 4 6 0 -2.971242 -0.697418 0.292939 5 6 0 -2.971242 0.697421 0.292935 6 6 0 -1.833438 1.414676 -0.110244 7 6 0 0.678401 1.306533 -0.613187 8 6 0 0.678400 -1.306538 -0.613177 9 1 0 -1.840865 -2.502684 -0.107610 10 1 0 -3.856283 -1.240934 0.622248 11 1 0 -3.856281 1.240940 0.622241 12 1 0 -1.840863 2.502684 -0.107625 13 1 0 0.947561 1.501646 -1.666903 14 1 0 0.947560 -1.501659 -1.666892 15 1 0 0.782298 -2.287172 -0.116657 16 1 0 0.782300 2.287171 -0.116674 17 16 0 1.648940 0.000000 0.136350 18 8 0 3.009250 -0.000003 -0.342001 19 8 0 1.414968 0.000006 1.563003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405866 1.404139 0.000000 5 C 2.405866 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442138 3.737282 4.261077 3.809457 8 C 2.442138 1.495638 2.563977 3.809457 4.261077 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877953 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917369 3.417435 2.167298 13 H 2.179451 3.005614 4.319966 4.902436 4.454746 14 H 3.005615 2.179451 3.188213 4.454746 4.902437 15 H 3.357660 2.179301 2.757421 4.096847 4.812964 16 H 2.179301 3.357660 4.532748 4.812965 4.096848 17 S 2.512559 2.512559 3.766839 4.675146 4.675146 18 O 3.764977 3.764976 5.050411 6.054405 6.054405 19 O 3.001222 3.001223 3.918316 4.619340 4.619339 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737282 2.613070 0.000000 9 H 3.917369 4.594828 2.834266 0.000000 10 H 3.417706 5.345955 4.700418 2.487291 0.000000 11 H 2.158383 4.700418 5.345955 4.313851 2.481874 12 H 1.088037 2.834266 4.594828 5.005369 4.313851 13 H 3.188213 1.104914 3.011425 5.122634 5.986557 14 H 4.319967 3.011425 1.104914 3.347944 5.327762 15 H 4.532748 3.629332 1.104071 2.632017 4.812175 16 H 2.757421 1.104070 3.629332 5.461117 5.874520 17 S 3.766838 1.791864 1.791864 4.301358 5.664229 18 O 5.050411 2.685783 2.685783 5.462780 7.043097 19 O 3.918315 2.642980 2.642981 4.433380 5.496457 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327762 3.347945 0.000000 14 H 5.986558 5.122634 3.003305 0.000000 15 H 5.874519 5.461116 4.097038 1.745730 0.000000 16 H 4.812175 2.632017 1.745730 4.097038 4.574344 17 S 5.664228 4.301357 2.449203 2.449203 2.458910 18 O 7.043097 5.462780 2.874174 2.874173 3.200193 19 O 5.496455 4.433377 3.592449 3.592449 2.907355 16 17 18 19 16 H 0.000000 17 S 2.458910 0.000000 18 O 3.200194 1.441965 0.000000 19 O 2.907354 1.445712 2.484104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286891 0.7400242 0.6630252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339640597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880160609423E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 -0.000180174 0.000005508 0.001758909 2 6 -0.000180172 -0.000005495 0.001758914 3 6 -0.000694462 0.000052164 0.000043665 4 6 -0.001515706 -0.000007381 -0.002284509 5 6 -0.001515711 0.000007372 -0.002284519 6 6 -0.000694467 -0.000052160 0.000043649 7 6 -0.000266268 0.000288791 0.002029989 8 6 -0.000266268 -0.000288777 0.002029988 9 1 -0.000054818 0.000004553 0.000014001 10 1 -0.000165823 0.000006556 -0.000357126 11 1 -0.000165823 -0.000006558 -0.000357128 12 1 -0.000054819 -0.000004552 0.000013998 13 1 -0.000077489 0.000148828 0.000193592 14 1 -0.000077489 -0.000148827 0.000193593 15 1 -0.000026945 0.000036005 0.000271552 16 1 -0.000026945 -0.000036003 0.000271552 17 16 0.001991300 -0.000000004 -0.000161322 18 8 -0.000242547 0.000000004 -0.003587488 19 8 0.004214627 -0.000000024 0.000408691 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214627 RMS 0.001078166 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81272 # 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 -0.686555 0.713128 -0.450167 2 6 0 -0.686556 -0.713131 -0.450163 3 6 0 -1.836702 -1.414544 -0.110152 4 6 0 -2.978389 -0.697388 0.282224 5 6 0 -2.978389 0.697391 0.282221 6 6 0 -1.836700 1.414544 -0.110160 7 6 0 0.677069 1.307785 -0.603624 8 6 0 0.677068 -1.307789 -0.603615 9 1 0 -1.843970 -2.502564 -0.106989 10 1 0 -3.866592 -1.240978 0.602757 11 1 0 -3.866591 1.240984 0.602750 12 1 0 -1.843968 2.502564 -0.107004 13 1 0 0.943427 1.509884 -1.656830 14 1 0 0.943426 -1.509897 -1.656819 15 1 0 0.780745 -2.285692 -0.101332 16 1 0 0.780747 2.285691 -0.101349 17 16 0 1.652394 0.000000 0.136153 18 8 0 3.008390 -0.000003 -0.354717 19 8 0 1.430179 0.000006 1.564646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495539 2.442770 3.738132 4.262373 3.810469 8 C 2.442770 1.495539 2.563970 3.810469 4.262373 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391149 2.158430 1.089558 2.156137 11 H 3.391149 3.878120 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178921 3.009101 4.321297 4.900268 4.449798 14 H 3.009101 2.178921 3.182826 4.449798 4.900268 15 H 3.356722 2.178900 2.758624 4.098892 4.814248 16 H 2.178900 3.356722 4.532422 4.814249 4.098893 17 S 2.514559 2.514560 3.772982 4.685279 4.685279 18 O 3.764344 3.764344 5.053281 6.060822 6.060822 19 O 3.008086 3.008087 3.934261 4.643968 4.643967 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738132 2.615574 0.000000 9 H 3.917116 4.595764 2.833683 0.000000 10 H 3.417676 5.347561 4.701558 2.487235 0.000000 11 H 2.158430 4.701558 5.347561 4.313801 2.481962 12 H 1.088049 2.833683 4.595764 5.005128 4.313801 13 H 3.182827 1.105004 3.019850 5.125557 5.984084 14 H 4.321298 3.019850 1.105004 3.340201 5.321117 15 H 4.532422 3.629893 1.104233 2.633666 4.815072 16 H 2.758624 1.104233 3.629893 5.460454 5.876302 17 S 3.772981 1.791321 1.791321 4.306566 5.675999 18 O 5.053281 2.684645 2.684645 5.465307 7.051394 19 O 3.934259 2.641753 2.641753 4.447165 5.524587 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321117 3.340202 0.000000 14 H 5.984085 5.125558 3.019781 0.000000 15 H 5.876301 5.460453 4.105172 1.745813 0.000000 16 H 4.815072 2.633666 1.745813 4.105172 4.571383 17 S 5.675998 4.306565 2.448913 2.448913 2.457755 18 O 7.051394 5.465307 2.870423 2.870423 3.201715 19 O 5.524585 4.447162 3.590902 3.590902 2.902010 16 17 18 19 16 H 0.000000 17 S 2.457755 0.000000 18 O 3.201716 1.442109 0.000000 19 O 2.902010 1.445674 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334119 0.7379466 0.6608301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263216799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885659034821E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 -0.000204130 0.000002639 0.001663916 2 6 -0.000204129 -0.000002627 0.001663919 3 6 -0.000691926 0.000051304 0.000003757 4 6 -0.001446244 -0.000008343 -0.002201503 5 6 -0.001446248 0.000008334 -0.002201513 6 6 -0.000691932 -0.000051301 0.000003740 7 6 -0.000273641 0.000248753 0.001960887 8 6 -0.000273640 -0.000248739 0.001960885 9 1 -0.000055349 0.000004438 0.000008349 10 1 -0.000156363 0.000006142 -0.000341593 11 1 -0.000156364 -0.000006144 -0.000341594 12 1 -0.000055349 -0.000004438 0.000008347 13 1 -0.000072721 0.000136115 0.000186177 14 1 -0.000072722 -0.000136114 0.000186178 15 1 -0.000027495 0.000034909 0.000257748 16 1 -0.000027495 -0.000034907 0.000257749 17 16 0.001901854 -0.000000004 -0.000048555 18 8 -0.000303114 0.000000003 -0.003471474 19 8 0.004257009 -0.000000021 0.000444581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257009 RMS 0.001051718 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529166 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05701 # 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 -0.687495 0.713081 -0.442205 2 6 0 -0.687495 -0.713084 -0.442201 3 6 0 -1.840032 -1.414409 -0.110242 4 6 0 -2.985398 -0.697364 0.271594 5 6 0 -2.985398 0.697367 0.271590 6 6 0 -1.840031 1.414409 -0.110250 7 6 0 0.675675 1.308915 -0.594093 8 6 0 0.675675 -1.308920 -0.594083 9 1 0 -1.847178 -2.502440 -0.106654 10 1 0 -3.876602 -1.241024 0.583543 11 1 0 -3.876601 1.241030 0.583537 12 1 0 -1.847176 2.502440 -0.106669 13 1 0 0.939421 1.517734 -1.646755 14 1 0 0.939420 -1.517746 -1.646744 15 1 0 0.779115 -2.284162 -0.086278 16 1 0 0.779117 2.284161 -0.086295 17 16 0 1.655784 0.000000 0.136123 18 8 0 3.007292 -0.000003 -0.367397 19 8 0 1.445892 0.000006 1.566435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406264 1.404214 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 C 1.495433 2.443314 3.738902 4.263570 3.811411 8 C 2.443314 1.495433 2.563983 3.811411 4.263570 9 H 3.434682 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178362 3.012367 4.322463 4.898053 4.444912 14 H 3.012367 2.178362 3.177557 4.444912 4.898054 15 H 3.355755 2.178511 2.759887 4.100922 4.815511 16 H 2.178511 3.355756 4.532100 4.815511 4.100922 17 S 2.516725 2.516725 3.779150 4.695236 4.695236 18 O 3.763713 3.763713 5.056009 6.066874 6.066874 19 O 3.015701 3.015702 3.950837 4.668969 4.668969 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738902 2.617835 0.000000 9 H 3.916857 4.596609 2.833172 0.000000 10 H 3.417645 5.349042 4.702620 2.487188 0.000000 11 H 2.158476 4.702620 5.349041 4.313756 2.482054 12 H 1.088061 2.833172 4.596609 5.004880 4.313756 13 H 3.177558 1.105108 3.027813 5.128240 5.981559 14 H 4.322464 3.027813 1.105108 3.332661 5.314586 15 H 4.532099 3.630258 1.104384 2.635428 4.817935 16 H 2.759887 1.104384 3.630258 5.459797 5.878038 17 S 3.779149 1.790834 1.790834 4.311832 5.687497 18 O 5.056008 2.683485 2.683485 5.467729 7.059208 19 O 3.950835 2.640901 2.640902 4.461589 5.552943 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314587 3.332662 0.000000 14 H 5.981560 5.128241 3.035480 0.000000 15 H 5.878037 5.459797 4.112809 1.745893 0.000000 16 H 4.817936 2.635427 1.745893 4.112809 4.568323 17 S 5.687496 4.311831 2.448540 2.448540 2.456706 18 O 7.059208 5.467729 2.866421 2.866421 3.203308 19 O 5.552942 4.461587 3.589513 3.589514 2.897150 16 17 18 19 16 H 0.000000 17 S 2.456706 0.000000 18 O 3.203309 1.442258 0.000000 19 O 2.897149 1.445630 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378626 0.7358515 0.6586654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162095749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891003751673E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 -0.000219095 0.000000535 0.001581199 2 6 -0.000219093 -0.000000523 0.001581203 3 6 -0.000682245 0.000050386 -0.000029321 4 6 -0.001376914 -0.000009100 -0.002124421 5 6 -0.001376918 0.000009091 -0.002124430 6 6 -0.000682250 -0.000050383 -0.000029337 7 6 -0.000276481 0.000221830 0.001906125 8 6 -0.000276481 -0.000221816 0.001906122 9 1 -0.000055142 0.000004326 0.000003573 10 1 -0.000147308 0.000005793 -0.000327403 11 1 -0.000147308 -0.000005795 -0.000327405 12 1 -0.000055142 -0.000004325 0.000003571 13 1 -0.000068403 0.000127462 0.000181014 14 1 -0.000068403 -0.000127460 0.000181014 15 1 -0.000028039 0.000034457 0.000247750 16 1 -0.000028039 -0.000034456 0.000247751 17 16 0.001815264 -0.000000003 0.000032728 18 8 -0.000360632 0.000000002 -0.003366685 19 8 0.004252629 -0.000000018 0.000456951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252629 RMS 0.001025320 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484009 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30131 # 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 -0.688520 0.713026 -0.434410 2 6 0 -0.688521 -0.713028 -0.434405 3 6 0 -1.843398 -1.414271 -0.110483 4 6 0 -2.992257 -0.697346 0.261037 5 6 0 -2.992256 0.697349 0.261033 6 6 0 -1.843397 1.414271 -0.110492 7 6 0 0.674236 1.309967 -0.584546 8 6 0 0.674236 -1.309972 -0.584537 9 1 0 -1.850452 -2.502313 -0.106570 10 1 0 -3.886314 -1.241071 0.564574 11 1 0 -3.886313 1.241077 0.564568 12 1 0 -1.850450 2.502313 -0.106585 13 1 0 0.935538 1.525367 -1.636612 14 1 0 0.935537 -1.525380 -1.636601 15 1 0 0.777409 -2.282574 -0.071332 16 1 0 0.777411 2.282573 -0.071349 17 16 0 1.659106 0.000000 0.136221 18 8 0 3.005956 -0.000003 -0.380057 19 8 0 1.461969 0.000006 1.568300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406468 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 C 1.495321 2.443800 3.739612 4.264679 3.812279 8 C 2.443800 1.495321 2.563998 3.812279 4.264679 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089546 2.156143 11 H 3.391559 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.177786 3.015507 4.323544 4.895824 4.440072 14 H 3.015507 2.177786 3.172359 4.440072 4.895825 15 H 3.354757 2.178129 2.761180 4.102901 4.816719 16 H 2.178129 3.354757 4.531758 4.816720 4.102902 17 S 2.519002 2.519003 3.785309 4.705002 4.705002 18 O 3.763046 3.763046 5.058563 6.072548 6.072548 19 O 3.023879 3.023880 3.967864 4.694183 4.694183 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739612 2.619939 0.000000 9 H 3.916593 4.597390 2.832698 0.000000 10 H 3.417612 5.350411 4.703596 2.487147 0.000000 11 H 2.158520 4.703596 5.350411 4.313714 2.482148 12 H 1.088072 2.832698 4.597390 5.004627 4.313714 13 H 3.172359 1.105223 3.035505 5.130788 5.979019 14 H 4.323544 3.035505 1.105223 3.325227 5.308131 15 H 4.531758 3.630480 1.104527 2.637268 4.820728 16 H 2.761180 1.104527 3.630480 5.459125 5.879694 17 S 3.785308 1.790388 1.790388 4.317119 5.698722 18 O 5.058563 2.682303 2.682303 5.470014 7.066538 19 O 3.967862 2.640316 2.640316 4.476485 5.581386 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308131 3.325227 0.000000 14 H 5.979019 5.130788 3.050747 0.000000 15 H 5.879693 5.459124 4.120136 1.745971 0.000000 16 H 4.820729 2.637268 1.745971 4.120137 4.565147 17 S 5.698722 4.317119 2.448108 2.448108 2.455730 18 O 7.066538 5.470014 2.862222 2.862221 3.204975 19 O 5.581385 4.476483 3.588219 3.588219 2.892608 16 17 18 19 16 H 0.000000 17 S 2.455730 0.000000 18 O 3.204975 1.442410 0.000000 19 O 2.892608 1.445584 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420791 0.7337590 0.6565370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050304422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896200976276E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227782 -0.000000976 0.001507850 2 6 -0.000227781 0.000000987 0.001507853 3 6 -0.000667539 0.000049461 -0.000056313 4 6 -0.001308827 -0.000009695 -0.002052371 5 6 -0.001308831 0.000009686 -0.002052381 6 6 -0.000667543 -0.000049459 -0.000056327 7 6 -0.000276163 0.000203583 0.001860424 8 6 -0.000276163 -0.000203570 0.001860422 9 1 -0.000054382 0.000004221 -0.000000362 10 1 -0.000138667 0.000005503 -0.000314376 11 1 -0.000138667 -0.000005505 -0.000314378 12 1 -0.000054383 -0.000004221 -0.000000364 13 1 -0.000064475 0.000121472 0.000177295 14 1 -0.000064476 -0.000121470 0.000177295 15 1 -0.000028509 0.000034438 0.000240209 16 1 -0.000028509 -0.000034437 0.000240210 17 16 0.001731725 -0.000000002 0.000091154 18 8 -0.000414655 0.000000000 -0.003268918 19 8 0.004215628 -0.000000017 0.000453077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215628 RMS 0.000998823 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54561 # 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 -0.689609 0.712963 -0.426755 2 6 0 -0.689609 -0.712966 -0.426750 3 6 0 -1.846778 -1.414132 -0.110857 4 6 0 -2.998959 -0.697332 0.250544 5 6 0 -2.998958 0.697335 0.250540 6 6 0 -1.846777 1.414132 -0.110865 7 6 0 0.672764 1.310972 -0.574953 8 6 0 0.672764 -1.310977 -0.574943 9 1 0 -1.853763 -2.502184 -0.106703 10 1 0 -3.895736 -1.241119 0.545818 11 1 0 -3.895735 1.241125 0.545811 12 1 0 -1.853761 2.502185 -0.106718 13 1 0 0.931771 1.532903 -1.626356 14 1 0 0.931770 -1.532916 -1.626345 15 1 0 0.775631 -2.280922 -0.056380 16 1 0 0.775632 2.280922 -0.056397 17 16 0 1.662361 0.000000 0.136416 18 8 0 3.004381 -0.000003 -0.392706 19 8 0 1.478310 0.000006 1.570187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828264 2.432369 1.404255 7 C 1.495205 2.444248 3.740277 4.265710 3.813074 8 C 2.444248 1.495205 2.564002 3.813074 4.265710 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177204 3.018585 4.324591 4.893602 4.435261 14 H 3.018585 2.177204 3.167198 4.435261 4.893602 15 H 3.353722 2.177749 2.762485 4.104813 4.817856 16 H 2.177749 3.353723 4.531382 4.817857 4.104813 17 S 2.521356 2.521356 3.791433 4.714573 4.714572 18 O 3.762319 3.762318 5.060924 6.077839 6.077839 19 O 3.032483 3.032484 3.985211 4.719499 4.719499 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740277 2.621949 0.000000 9 H 3.916325 4.598126 2.832236 0.000000 10 H 3.417576 5.351681 4.704485 2.487112 0.000000 11 H 2.158561 4.704485 5.351681 4.313674 2.482243 12 H 1.088083 2.832236 4.598126 5.004369 4.313674 13 H 3.167199 1.105345 3.043059 5.133272 5.976484 14 H 4.324592 3.043059 1.105345 3.317829 5.301722 15 H 4.531382 3.630593 1.104665 2.639167 4.823433 16 H 2.762485 1.104665 3.630593 5.458421 5.881251 17 S 3.791433 1.789970 1.789970 4.322402 5.709678 18 O 5.060924 2.681102 2.681101 5.472136 7.073388 19 O 3.985209 2.639917 2.639918 4.491728 5.609821 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301722 3.317830 0.000000 14 H 5.976484 5.133272 3.065819 0.000000 15 H 5.881251 5.458420 4.127284 1.746048 0.000000 16 H 4.823433 2.639166 1.746048 4.127284 4.561844 17 S 5.709678 4.322401 2.447635 2.447635 2.454805 18 O 7.073388 5.472136 2.857868 2.857867 3.206718 19 O 5.609820 4.491726 3.586972 3.586972 2.888272 16 17 18 19 16 H 0.000000 17 S 2.454805 0.000000 18 O 3.206718 1.442564 0.000000 19 O 2.888271 1.445536 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460908 0.7316827 0.6544484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937596859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901254836953E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.000232081 -0.000002044 0.001441784 2 6 -0.000232080 0.000002054 0.001441788 3 6 -0.000649402 0.000048545 -0.000078056 4 6 -0.001242621 -0.000010180 -0.001984569 5 6 -0.001242624 0.000010171 -0.001984577 6 6 -0.000649406 -0.000048544 -0.000078069 7 6 -0.000273648 0.000190979 0.001820241 8 6 -0.000273648 -0.000190965 0.001820237 9 1 -0.000053220 0.000004125 -0.000003545 10 1 -0.000130434 0.000005262 -0.000302338 11 1 -0.000130435 -0.000005264 -0.000302339 12 1 -0.000053220 -0.000004125 -0.000003547 13 1 -0.000060896 0.000117186 0.000174475 14 1 -0.000060896 -0.000117185 0.000174475 15 1 -0.000028871 0.000034706 0.000234201 16 1 -0.000028871 -0.000034704 0.000234201 17 16 0.001651289 -0.000000003 0.000132980 18 8 -0.000464975 -0.000000002 -0.003175443 19 8 0.004156038 -0.000000014 0.000438100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156038 RMS 0.000972257 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78991 # 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 -0.690743 0.712895 -0.419217 2 6 0 -0.690744 -0.712898 -0.419213 3 6 0 -1.850154 -1.413992 -0.111343 4 6 0 -3.005503 -0.697322 0.240103 5 6 0 -3.005502 0.697325 0.240099 6 6 0 -1.850153 1.413992 -0.111352 7 6 0 0.671268 1.311950 -0.565293 8 6 0 0.671267 -1.311954 -0.565283 9 1 0 -1.857088 -2.502054 -0.107020 10 1 0 -3.904877 -1.241166 0.527242 11 1 0 -3.904876 1.241172 0.527235 12 1 0 -1.857086 2.502054 -0.107035 13 1 0 0.928112 1.540420 -1.615959 14 1 0 0.928111 -1.540433 -1.615947 15 1 0 0.773785 -2.279201 -0.041350 16 1 0 0.773786 2.279201 -0.041367 17 16 0 1.665548 0.000000 0.136685 18 8 0 3.002572 -0.000003 -0.405350 19 8 0 1.494846 0.000006 1.572060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444672 3.740908 4.266671 3.813799 8 C 2.444672 1.495085 2.563989 3.813798 4.266671 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.176621 3.021644 4.325642 4.891398 4.430471 14 H 3.021645 2.176621 3.162053 4.430471 4.891399 15 H 3.352651 2.177368 2.763791 4.106650 4.818914 16 H 2.177368 3.352651 4.530963 4.818914 4.106650 17 S 2.523758 2.523758 3.797506 4.723946 4.723946 18 O 3.761514 3.761514 5.063077 6.082748 6.082748 19 O 3.041413 3.041414 4.002781 4.744840 4.744840 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740908 2.623903 0.000000 9 H 3.916054 4.598828 2.831770 0.000000 10 H 3.417537 5.352863 4.705287 2.487080 0.000000 11 H 2.158599 4.705287 5.352863 4.313636 2.482338 12 H 1.088093 2.831770 4.598828 5.004108 4.313636 13 H 3.162053 1.105471 3.050561 5.135740 5.973970 14 H 4.325642 3.050562 1.105471 3.310424 5.295337 15 H 4.530963 3.630618 1.104800 2.641111 4.826043 16 H 2.763791 1.104800 3.630618 5.457674 5.882703 17 S 3.797505 1.789574 1.789574 4.327658 5.720373 18 O 5.063077 2.679883 2.679883 5.474080 7.079765 19 O 4.002780 2.639650 2.639651 4.507224 5.638188 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295338 3.310425 0.000000 14 H 5.973970 5.135741 3.080853 0.000000 15 H 5.882702 5.457673 4.134334 1.746125 0.000000 16 H 4.826043 2.641110 1.746125 4.134334 4.558402 17 S 5.720372 4.327658 2.447134 2.447134 2.453914 18 O 7.079764 5.474080 2.853394 2.853394 3.208541 19 O 5.638187 4.507222 3.585739 3.585739 2.884060 16 17 18 19 16 H 0.000000 17 S 2.453914 0.000000 18 O 3.208541 1.442718 0.000000 19 O 2.884060 1.445489 2.486642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499209 0.7296315 0.6524015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9830736279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906168411737E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.000233322 -0.000002758 0.001381486 2 6 -0.000233321 0.000002768 0.001381488 3 6 -0.000628972 0.000047637 -0.000095380 4 6 -0.001178646 -0.000010563 -0.001920328 5 6 -0.001178649 0.000010554 -0.001920335 6 6 -0.000628975 -0.000047636 -0.000095391 7 6 -0.000269614 0.000181974 0.001783246 8 6 -0.000269613 -0.000181960 0.001783244 9 1 -0.000051773 0.000004035 -0.000006083 10 1 -0.000122599 0.000005064 -0.000291136 11 1 -0.000122599 -0.000005066 -0.000291137 12 1 -0.000051773 -0.000004035 -0.000006085 13 1 -0.000057622 0.000113958 0.000172189 14 1 -0.000057622 -0.000113957 0.000172189 15 1 -0.000029111 0.000035158 0.000229108 16 1 -0.000029111 -0.000035157 0.000229109 17 16 0.001573934 -0.000000002 0.000162723 18 8 -0.000511526 -0.000000003 -0.003084549 19 8 0.004080914 -0.000000012 0.000415643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080914 RMS 0.000945701 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555892 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03421 # 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 -0.691912 0.712823 -0.411781 2 6 0 -0.691913 -0.712825 -0.411776 3 6 0 -1.853513 -1.413850 -0.111927 4 6 0 -3.011889 -0.697315 0.229707 5 6 0 -3.011888 0.697318 0.229703 6 6 0 -1.853512 1.413850 -0.111935 7 6 0 0.669754 1.312912 -0.555554 8 6 0 0.669753 -1.312917 -0.555544 9 1 0 -1.860409 -2.501923 -0.107494 10 1 0 -3.913748 -1.241214 0.508821 11 1 0 -3.913747 1.241219 0.508814 12 1 0 -1.860407 2.501923 -0.107509 13 1 0 0.924552 1.547970 -1.605401 14 1 0 0.924551 -1.547982 -1.605389 15 1 0 0.771876 -2.277405 -0.026195 16 1 0 0.771878 2.277405 -0.026212 17 16 0 1.668668 0.000000 0.137013 18 8 0 3.000529 -0.000003 -0.417989 19 8 0 1.511525 0.000006 1.573890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 C 1.494963 2.445081 3.741513 4.267569 3.814456 8 C 2.445081 1.494963 2.563954 3.814456 4.267569 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176041 3.024714 4.326718 4.889222 4.425694 14 H 3.024714 2.176041 3.156907 4.425694 4.889222 15 H 3.351540 2.176985 2.765094 4.108412 4.819890 16 H 2.176985 3.351540 4.530495 4.819890 4.108412 17 S 2.526189 2.526190 3.803512 4.733123 4.733123 18 O 3.760622 3.760622 5.065013 6.087275 6.087275 19 O 3.050595 3.050596 4.020503 4.770153 4.770152 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741512 2.625829 0.000000 9 H 3.915782 4.599506 2.831291 0.000000 10 H 3.417495 5.353965 4.706007 2.487053 0.000000 11 H 2.158634 4.706007 5.353965 4.313600 2.482433 12 H 1.088104 2.831291 4.599506 5.003846 4.313600 13 H 3.156908 1.105600 3.058070 5.138226 5.971484 14 H 4.326718 3.058070 1.105600 3.302983 5.288963 15 H 4.530495 3.630569 1.104933 2.643094 4.828562 16 H 2.765094 1.104933 3.630569 5.456878 5.884048 17 S 3.803512 1.789195 1.789195 4.332873 5.730814 18 O 5.065013 2.678652 2.678652 5.475831 7.085676 19 O 4.020502 2.639476 2.639476 4.522902 5.666444 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288963 3.302984 0.000000 14 H 5.971485 5.138226 3.095952 0.000000 15 H 5.884048 5.456877 4.141340 1.746202 0.000000 16 H 4.828562 2.643093 1.746202 4.141340 4.554810 17 S 5.730813 4.332873 2.446615 2.446615 2.453049 18 O 7.085676 5.475831 2.848832 2.848831 3.210445 19 O 5.666443 4.522900 3.584497 3.584497 2.879922 16 17 18 19 16 H 0.000000 17 S 2.453049 0.000000 18 O 3.210445 1.442872 0.000000 19 O 2.879922 1.445444 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535877 0.7276114 0.6503975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734396274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910944240858E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.000232423 -0.000003207 0.001325818 2 6 -0.000232422 0.000003216 0.001325821 3 6 -0.000607096 0.000046738 -0.000109023 4 6 -0.001117057 -0.000010873 -0.001859083 5 6 -0.001117060 0.000010863 -0.001859091 6 6 -0.000607099 -0.000046737 -0.000109034 7 6 -0.000264526 0.000175209 0.001747952 8 6 -0.000264526 -0.000175196 0.001747949 9 1 -0.000050131 0.000003951 -0.000008081 10 1 -0.000115140 0.000004899 -0.000280635 11 1 -0.000115141 -0.000004901 -0.000280637 12 1 -0.000050132 -0.000003951 -0.000008083 13 1 -0.000054618 0.000111359 0.000170201 14 1 -0.000054618 -0.000111358 0.000170201 15 1 -0.000029228 0.000035727 0.000224528 16 1 -0.000029228 -0.000035726 0.000224528 17 16 0.001499596 -0.000000002 0.000183630 18 8 -0.000554348 -0.000000003 -0.002995208 19 8 0.003995199 -0.000000011 0.000388248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995199 RMS 0.000919246 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627831 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27852 # 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 -0.693107 0.712747 -0.404431 2 6 0 -0.693108 -0.712749 -0.404426 3 6 0 -1.856846 -1.413708 -0.112595 4 6 0 -3.018118 -0.697311 0.219346 5 6 0 -3.018118 0.697314 0.219342 6 6 0 -1.856845 1.413708 -0.112604 7 6 0 0.668227 1.313869 -0.545729 8 6 0 0.668226 -1.313873 -0.545719 9 1 0 -1.863715 -2.501791 -0.108101 10 1 0 -3.922358 -1.241260 0.490531 11 1 0 -3.922357 1.241266 0.490524 12 1 0 -1.863713 2.501791 -0.108116 13 1 0 0.921084 1.555584 -1.594671 14 1 0 0.921083 -1.555597 -1.594659 15 1 0 0.769911 -2.275531 -0.010886 16 1 0 0.769912 2.275530 -0.010903 17 16 0 1.671723 0.000000 0.137386 18 8 0 2.998255 -0.000003 -0.430624 19 8 0 1.528312 0.000006 1.575655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407281 1.404265 0.000000 5 C 2.407281 2.789810 2.432108 1.394625 0.000000 6 C 1.389531 2.441570 2.827416 2.432108 1.404265 7 C 1.494839 2.445482 3.742095 4.268410 3.815050 8 C 2.445482 1.494839 2.563894 3.815050 4.268410 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915507 3.416744 2.167029 13 H 2.175468 3.027810 4.327833 4.887076 4.420925 14 H 3.027811 2.175468 3.151752 4.420925 4.887076 15 H 3.350388 2.176599 2.766394 4.110103 4.820785 16 H 2.176599 3.350389 4.529976 4.820786 4.110103 17 S 2.528635 2.528636 3.809444 4.742107 4.742106 18 O 3.759635 3.759635 5.066726 6.091424 6.091424 19 O 3.059974 3.059975 4.038325 4.795399 4.795398 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627743 0.000000 9 H 3.915507 4.600164 2.830792 0.000000 10 H 3.417451 5.354997 4.706649 2.487028 0.000000 11 H 2.158666 4.706649 5.354996 4.313564 2.482526 12 H 1.088114 2.830792 4.600164 5.003582 4.313564 13 H 3.151752 1.105731 3.065620 5.140748 5.969032 14 H 4.327834 3.065620 1.105731 3.295488 5.282589 15 H 4.529975 3.630453 1.105066 2.645114 4.830996 16 H 2.766394 1.105066 3.630453 5.456028 5.885291 17 S 3.809444 1.788828 1.788828 4.338035 5.741009 18 O 5.066726 2.677413 2.677413 5.477382 7.091130 19 O 4.038324 2.639366 2.639367 4.538707 5.694562 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282590 3.295489 0.000000 14 H 5.969032 5.140749 3.111181 0.000000 15 H 5.885291 5.456027 4.148333 1.746280 0.000000 16 H 4.830996 2.645114 1.746280 4.148334 4.551061 17 S 5.741009 4.338034 2.446083 2.446083 2.452201 18 O 7.091130 5.477382 2.844204 2.844203 3.212433 19 O 5.694561 4.538705 3.583227 3.583227 2.875822 16 17 18 19 16 H 0.000000 17 S 2.452201 0.000000 18 O 3.212433 1.443025 0.000000 19 O 2.875822 1.445401 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571055 0.7256262 0.6484367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7651799177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915584582124E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230025 -0.000003451 0.001273926 2 6 -0.000230024 0.000003460 0.001273927 3 6 -0.000584376 0.000045846 -0.000119638 4 6 -0.001057894 -0.000011119 -0.001800364 5 6 -0.001057897 0.000011110 -0.001800372 6 6 -0.000584380 -0.000045845 -0.000119650 7 6 -0.000258716 0.000169797 0.001713434 8 6 -0.000258715 -0.000169784 0.001713431 9 1 -0.000048360 0.000003871 -0.000009634 10 1 -0.000108039 0.000004763 -0.000270727 11 1 -0.000108040 -0.000004764 -0.000270728 12 1 -0.000048361 -0.000003871 -0.000009636 13 1 -0.000051851 0.000109110 0.000168356 14 1 -0.000051852 -0.000109109 0.000168356 15 1 -0.000029231 0.000036364 0.000220202 16 1 -0.000029231 -0.000036362 0.000220203 17 16 0.001428179 -0.000000002 0.000198040 18 8 -0.000593535 -0.000000003 -0.002906842 19 8 0.003902348 -0.000000011 0.000357717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902348 RMS 0.000892966 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717006 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52282 # 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 -0.694321 0.712668 -0.397155 2 6 0 -0.694321 -0.712671 -0.397151 3 6 0 -1.860146 -1.413565 -0.113336 4 6 0 -3.024193 -0.697310 0.209014 5 6 0 -3.024193 0.697313 0.209010 6 6 0 -1.860145 1.413565 -0.113345 7 6 0 0.666689 1.314825 -0.535814 8 6 0 0.666688 -1.314829 -0.535805 9 1 0 -1.866994 -2.501658 -0.108820 10 1 0 -3.930716 -1.241307 0.472354 11 1 0 -3.930715 1.241312 0.472347 12 1 0 -1.866992 2.501658 -0.108835 13 1 0 0.917701 1.563283 -1.583763 14 1 0 0.917700 -1.563296 -1.583752 15 1 0 0.767893 -2.273574 0.004592 16 1 0 0.767895 2.273574 0.004575 17 16 0 1.674714 0.000000 0.137796 18 8 0 2.995754 -0.000003 -0.443250 19 8 0 1.545178 0.000005 1.577341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 C 1.494713 2.445877 3.742659 4.269200 3.815586 8 C 2.445877 1.494713 2.563810 3.815586 4.269200 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.174902 3.030946 4.328997 4.884963 4.416160 14 H 3.030946 2.174902 3.146581 4.416160 4.884963 15 H 3.349196 2.176210 2.767691 4.111730 4.821605 16 H 2.176210 3.349196 4.529404 4.821605 4.111730 17 S 2.531086 2.531086 3.815294 4.750899 4.750899 18 O 3.758547 3.758547 5.068211 6.095199 6.095199 19 O 3.069508 3.069509 4.056206 4.820552 4.820552 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742659 2.629654 0.000000 9 H 3.915232 4.600806 2.830270 0.000000 10 H 3.417404 5.355963 4.707219 2.487005 0.000000 11 H 2.158695 4.707219 5.355963 4.313528 2.482619 12 H 1.088124 2.830270 4.600806 5.003317 4.313528 13 H 3.146581 1.105864 3.073232 5.143319 5.966614 14 H 4.328998 3.073232 1.105864 3.287928 5.276209 15 H 4.529403 3.630274 1.105198 2.647171 4.833353 16 H 2.767691 1.105198 3.630274 5.455120 5.886437 17 S 3.815294 1.788471 1.788471 4.343134 5.750966 18 O 5.068211 2.676169 2.676169 5.478726 7.096136 19 O 4.056205 2.639302 2.639303 4.554600 5.722523 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276209 3.287929 0.000000 14 H 5.966615 5.143320 3.126579 0.000000 15 H 5.886437 5.455120 4.155333 1.746360 0.000000 16 H 4.833353 2.647171 1.746360 4.155333 4.547148 17 S 5.750966 4.343133 2.445545 2.445545 2.451368 18 O 7.096136 5.478726 2.839531 2.839531 3.214506 19 O 5.722522 4.554598 3.581919 3.581919 2.871737 16 17 18 19 16 H 0.000000 17 S 2.451368 0.000000 18 O 3.214506 1.443177 0.000000 19 O 2.871737 1.445361 2.487359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604859 0.7236785 0.6465192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585157303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920091540967E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226560 -0.000003553 0.001225143 2 6 -0.000226559 0.000003562 0.001225145 3 6 -0.000561267 0.000044961 -0.000127771 4 6 -0.001001112 -0.000011336 -0.001743791 5 6 -0.001001115 0.000011327 -0.001743797 6 6 -0.000561270 -0.000044960 -0.000127781 7 6 -0.000252414 0.000165163 0.001679142 8 6 -0.000252414 -0.000165150 0.001679138 9 1 -0.000046513 0.000003794 -0.000010825 10 1 -0.000101274 0.000004647 -0.000261317 11 1 -0.000101274 -0.000004649 -0.000261318 12 1 -0.000046513 -0.000003794 -0.000010827 13 1 -0.000049291 0.000107035 0.000166561 14 1 -0.000049291 -0.000107034 0.000166562 15 1 -0.000029128 0.000037034 0.000215972 16 1 -0.000029128 -0.000037033 0.000215973 17 16 0.001359574 -0.000000001 0.000207633 18 8 -0.000629227 -0.000000004 -0.002819160 19 8 0.003804777 -0.000000010 0.000325317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804777 RMS 0.000866924 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821690 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76712 # 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 -0.695549 0.712587 -0.389946 2 6 0 -0.695550 -0.712590 -0.389942 3 6 0 -1.863408 -1.413422 -0.114141 4 6 0 -3.030116 -0.697310 0.198706 5 6 0 -3.030116 0.697313 0.198702 6 6 0 -1.863407 1.413423 -0.114149 7 6 0 0.665144 1.315782 -0.525809 8 6 0 0.665143 -1.315786 -0.525799 9 1 0 -1.870240 -2.501526 -0.109634 10 1 0 -3.938829 -1.241352 0.454273 11 1 0 -3.938828 1.241357 0.454266 12 1 0 -1.870238 2.501526 -0.109650 13 1 0 0.914396 1.571078 -1.572674 14 1 0 0.914395 -1.571090 -1.572663 15 1 0 0.765829 -2.271532 0.020248 16 1 0 0.765830 2.271532 0.020231 17 16 0 1.677641 0.000000 0.138234 18 8 0 2.993027 -0.000003 -0.455864 19 8 0 1.562105 0.000005 1.578933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743208 4.269943 3.816067 8 C 2.446271 1.494587 2.563702 3.816067 4.269943 9 H 3.433511 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416570 2.166929 13 H 2.174345 3.034126 4.330214 4.882884 4.411396 14 H 3.034126 2.174345 3.141391 4.411396 4.882884 15 H 3.347963 2.175818 2.768988 4.113298 4.822353 16 H 2.175818 3.347963 4.528779 4.822353 4.113298 17 S 2.533532 2.533532 3.821057 4.759504 4.759503 18 O 3.757356 3.757356 5.069466 6.098603 6.098603 19 O 3.079166 3.079166 4.074115 4.845593 4.845593 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743208 2.631569 0.000000 9 H 3.914957 4.601436 2.829724 0.000000 10 H 3.417355 5.356871 4.707722 2.486984 0.000000 11 H 2.158721 4.707722 5.356871 4.313492 2.482709 12 H 1.088134 2.829724 4.601436 5.003051 4.313492 13 H 3.141391 1.105997 3.080919 5.145948 5.964233 14 H 4.330215 3.080919 1.105997 3.280298 5.269818 15 H 4.528778 3.630033 1.105330 2.649268 4.835644 16 H 2.768988 1.105330 3.630033 5.454155 5.887493 17 S 3.821057 1.788123 1.788123 4.348163 5.760692 18 O 5.069466 2.674924 2.674924 5.479859 7.100699 19 O 4.074114 2.639270 2.639270 4.570548 5.750314 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269818 3.280299 0.000000 14 H 5.964233 5.145949 3.142168 0.000000 15 H 5.887492 5.454154 4.162346 1.746441 0.000000 16 H 4.835645 2.649268 1.746441 4.162346 4.543064 17 S 5.760692 4.348163 2.445002 2.445002 2.450547 18 O 7.100699 5.479859 2.834831 2.834830 3.216666 19 O 5.750313 4.570546 3.580562 3.580562 2.867654 16 17 18 19 16 H 0.000000 17 S 2.450547 0.000000 18 O 3.216666 1.443327 0.000000 19 O 2.867654 1.445324 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637383 0.7217696 0.6446448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5535988593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924467138935E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 -0.000222393 -0.000003458 0.001178965 2 6 -0.000222393 0.000003467 0.001178966 3 6 -0.000537967 0.000044082 -0.000133899 4 6 -0.000946698 -0.000011434 -0.001689046 5 6 -0.000946701 0.000011425 -0.001689052 6 6 -0.000537970 -0.000044081 -0.000133908 7 6 -0.000245776 0.000160946 0.001644764 8 6 -0.000245776 -0.000160933 0.001644762 9 1 -0.000044623 0.000003719 -0.000011720 10 1 -0.000094823 0.000004550 -0.000252325 11 1 -0.000094823 -0.000004552 -0.000252326 12 1 -0.000044624 -0.000003719 -0.000011722 13 1 -0.000046911 0.000105024 0.000164758 14 1 -0.000046911 -0.000105022 0.000164758 15 1 -0.000028934 0.000037716 0.000211743 16 1 -0.000028934 -0.000037714 0.000211744 17 16 0.001293654 -0.000000002 0.000213654 18 8 -0.000661579 -0.000000005 -0.002732057 19 8 0.003704182 -0.000000008 0.000291943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704182 RMS 0.000841165 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940021 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01143 # 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 -0.696788 0.712505 -0.382796 2 6 0 -0.696789 -0.712507 -0.382791 3 6 0 -1.866626 -1.413280 -0.115002 4 6 0 -3.035889 -0.697313 0.188418 5 6 0 -3.035889 0.697316 0.188414 6 6 0 -1.866625 1.413280 -0.115010 7 6 0 0.663594 1.316743 -0.515713 8 6 0 0.663593 -1.316747 -0.515703 9 1 0 -1.873445 -2.501393 -0.110530 10 1 0 -3.946706 -1.241397 0.436275 11 1 0 -3.946705 1.241402 0.436268 12 1 0 -1.873443 2.501393 -0.110546 13 1 0 0.911164 1.578973 -1.561403 14 1 0 0.911163 -1.578985 -1.561391 15 1 0 0.763722 -2.269402 0.036084 16 1 0 0.763723 2.269402 0.036068 17 16 0 1.680505 0.000000 0.138697 18 8 0 2.990077 -0.000003 -0.468463 19 8 0 1.579077 0.000005 1.580424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446664 3.743742 4.270643 3.816498 8 C 2.446664 1.494460 2.563569 3.816498 4.270643 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 H 2.173797 3.037354 4.331486 4.880838 4.406632 14 H 3.037355 2.173797 3.136178 4.406632 4.880838 15 H 3.346687 2.175424 2.770289 4.114816 4.823034 16 H 2.175424 3.346688 4.528101 4.823034 4.114816 17 S 2.535969 2.535969 3.826730 4.767923 4.767923 18 O 3.756060 3.756060 5.070488 6.101640 6.101640 19 O 3.088924 3.088924 4.092030 4.870508 4.870507 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743742 2.633490 0.000000 9 H 3.914681 4.602054 2.829154 0.000000 10 H 3.417303 5.357725 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357725 4.313457 2.482799 12 H 1.088144 2.829154 4.602054 5.002786 4.313457 13 H 3.136179 1.106130 3.088685 5.148637 5.961888 14 H 4.331487 3.088685 1.106130 3.272595 5.263414 15 H 4.528101 3.629730 1.105462 2.651408 4.837879 16 H 2.770289 1.105462 3.629730 5.453130 5.888464 17 S 3.826729 1.787784 1.787784 4.353118 5.770192 18 O 5.070488 2.673682 2.673682 5.480777 7.104827 19 O 4.092029 2.639260 2.639260 4.586527 5.777926 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263414 3.272596 0.000000 14 H 5.961888 5.148638 3.157958 0.000000 15 H 5.888464 5.453130 4.169376 1.746523 0.000000 16 H 4.837879 2.651408 1.746523 4.169376 4.538803 17 S 5.770192 4.353118 2.444459 2.444459 2.449736 18 O 7.104827 5.480777 2.830117 2.830117 3.218913 19 O 5.777925 4.586525 3.579151 3.579151 2.863564 16 17 18 19 16 H 0.000000 17 S 2.449736 0.000000 18 O 3.218913 1.443476 0.000000 19 O 2.863563 1.445290 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668704 0.7199004 0.6428130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505330403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928713351000E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217663 -0.000003327 0.001134977 2 6 -0.000217662 0.000003335 0.001134978 3 6 -0.000514841 0.000043211 -0.000138367 4 6 -0.000894485 -0.000011558 -0.001635896 5 6 -0.000894487 0.000011549 -0.001635902 6 6 -0.000514844 -0.000043211 -0.000138376 7 6 -0.000238918 0.000156922 0.001610143 8 6 -0.000238918 -0.000156910 0.001610141 9 1 -0.000042719 0.000003646 -0.000012379 10 1 -0.000088669 0.000004467 -0.000243694 11 1 -0.000088669 -0.000004468 -0.000243695 12 1 -0.000042719 -0.000003646 -0.000012381 13 1 -0.000044688 0.000103012 0.000162913 14 1 -0.000044688 -0.000103011 0.000162913 15 1 -0.000028662 0.000038393 0.000207462 16 1 -0.000028662 -0.000038392 0.000207463 17 16 0.001230298 -0.000000001 0.000216982 18 8 -0.000690762 -0.000000005 -0.002645526 19 8 0.003601756 -0.000000008 0.000258243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601756 RMS 0.000815724 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071831 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25573 # 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 -0.698036 0.712421 -0.375698 2 6 0 -0.698036 -0.712423 -0.375693 3 6 0 -1.869799 -1.413137 -0.115912 4 6 0 -3.041514 -0.697317 0.178146 5 6 0 -3.041514 0.697320 0.178142 6 6 0 -1.869798 1.413137 -0.115921 7 6 0 0.662039 1.317707 -0.505526 8 6 0 0.662038 -1.317711 -0.505517 9 1 0 -1.876606 -2.501261 -0.111497 10 1 0 -3.954351 -1.241441 0.418351 11 1 0 -3.954350 1.241446 0.418343 12 1 0 -1.876605 2.501261 -0.111513 13 1 0 0.908000 1.586971 -1.549949 14 1 0 0.907999 -1.586983 -1.549937 15 1 0 0.761575 -2.267180 0.052101 16 1 0 0.761577 2.267180 0.052085 17 16 0 1.683307 0.000000 0.139178 18 8 0 2.986907 -0.000003 -0.481042 19 8 0 1.596081 0.000005 1.581804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744264 4.271304 3.816882 8 C 2.447057 1.494333 2.563415 3.816882 4.271304 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 H 2.173259 3.040632 4.332814 4.878826 4.401867 14 H 3.040632 2.173259 3.130944 4.401867 4.878827 15 H 3.345370 2.175027 2.771597 4.116291 4.823654 16 H 2.175027 3.345370 4.527372 4.823654 4.116291 17 S 2.538392 2.538392 3.832308 4.776160 4.776160 18 O 3.754656 3.754656 5.071277 6.104313 6.104313 19 O 3.098762 3.098762 4.109932 4.895284 4.895284 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635417 0.000000 9 H 3.914406 4.602661 2.828561 0.000000 10 H 3.417250 5.358530 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358530 4.313421 2.482887 12 H 1.088154 2.828561 4.602661 5.002521 4.313421 13 H 3.130944 1.106263 3.096532 5.151390 5.959578 14 H 4.332814 3.096532 1.106263 3.264819 5.256996 15 H 4.527372 3.629362 1.105594 2.653594 4.840066 16 H 2.771597 1.105594 3.629362 5.452045 5.889359 17 S 3.832308 1.787452 1.787452 4.357995 5.779472 18 O 5.071277 2.672446 2.672446 5.481479 7.108525 19 O 4.109931 2.639265 2.639265 4.602517 5.805352 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256996 3.264820 0.000000 14 H 5.959579 5.151390 3.173954 0.000000 15 H 5.889358 5.452045 4.176420 1.746607 0.000000 16 H 4.840066 2.653594 1.746607 4.176420 4.534360 17 S 5.779472 4.357995 2.443917 2.443917 2.448934 18 O 7.108525 5.481479 2.825402 2.825402 3.221247 19 O 5.805352 4.602516 3.577680 3.577680 2.859462 16 17 18 19 16 H 0.000000 17 S 2.448934 0.000000 18 O 3.221247 1.443623 0.000000 19 O 2.859462 1.445260 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698884 0.7180714 0.6410235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3493899182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932832127135E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212546 -0.000003138 0.001092865 2 6 -0.000212545 0.000003146 0.001092867 3 6 -0.000491995 0.000042347 -0.000141498 4 6 -0.000844400 -0.000011681 -0.001584137 5 6 -0.000844401 0.000011672 -0.001584142 6 6 -0.000491997 -0.000042347 -0.000141504 7 6 -0.000231922 0.000152965 0.001575218 8 6 -0.000231923 -0.000152953 0.001575216 9 1 -0.000040820 0.000003575 -0.000012850 10 1 -0.000082793 0.000004394 -0.000235373 11 1 -0.000082793 -0.000004396 -0.000235373 12 1 -0.000040820 -0.000003575 -0.000012850 13 1 -0.000042601 0.000100962 0.000161010 14 1 -0.000042602 -0.000100961 0.000161010 15 1 -0.000028322 0.000039055 0.000203104 16 1 -0.000028322 -0.000039054 0.000203104 17 16 0.001169389 -0.000000001 0.000218275 18 8 -0.000716933 -0.000000006 -0.002559625 19 8 0.003498344 -0.000000006 0.000224684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498344 RMS 0.000790625 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216170 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50004 # 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 -0.699289 0.712336 -0.368648 2 6 0 -0.699289 -0.712338 -0.368643 3 6 0 -1.872923 -1.412995 -0.116868 4 6 0 -3.046993 -0.697323 0.167888 5 6 0 -3.046992 0.697325 0.167884 6 6 0 -1.872922 1.412995 -0.116877 7 6 0 0.660482 1.318674 -0.495252 8 6 0 0.660481 -1.318678 -0.495242 9 1 0 -1.879719 -2.501129 -0.112524 10 1 0 -3.961770 -1.241484 0.400491 11 1 0 -3.961769 1.241489 0.400483 12 1 0 -1.879718 2.501129 -0.112540 13 1 0 0.904900 1.595071 -1.538312 14 1 0 0.904900 -1.595083 -1.538301 15 1 0 0.759394 -2.264865 0.068296 16 1 0 0.759395 2.264865 0.068280 17 16 0 1.686048 0.000000 0.139676 18 8 0 2.983517 -0.000003 -0.493598 19 8 0 1.613110 0.000005 1.583068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494205 2.447451 3.744774 4.271927 3.817222 8 C 2.447451 1.494205 2.563239 3.817222 4.271927 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914132 3.416323 2.166766 13 H 2.172730 3.043959 4.334198 4.876848 4.397102 14 H 3.043959 2.172731 3.125688 4.397102 4.876848 15 H 3.344010 2.174629 2.772915 4.117728 4.824217 16 H 2.174629 3.344010 4.526592 4.824217 4.117729 17 S 2.540796 2.540796 3.837791 4.784217 4.784217 18 O 3.753145 3.753145 5.071832 6.106625 6.106625 19 O 3.108665 3.108665 4.127806 4.919915 4.919915 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744774 2.637352 0.000000 9 H 3.914132 4.603259 2.827946 0.000000 10 H 3.417194 5.359288 4.708874 2.486930 0.000000 11 H 2.158786 4.708874 5.359288 4.313385 2.482973 12 H 1.088163 2.827946 4.603259 5.002257 4.313385 13 H 3.125688 1.106396 3.104460 5.154205 5.957305 14 H 4.334198 3.104460 1.106396 3.256971 5.250563 15 H 4.526592 3.628929 1.105726 2.655830 4.842215 16 H 2.772915 1.105726 3.628929 5.450900 5.890182 17 S 3.837791 1.787126 1.787126 4.362791 5.788536 18 O 5.071832 2.671218 2.671218 5.481963 7.111799 19 O 4.127805 2.639281 2.639281 4.618502 5.832587 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250563 3.256971 0.000000 14 H 5.957305 5.154206 3.190154 0.000000 15 H 5.890182 5.450900 4.183476 1.746692 0.000000 16 H 4.842215 2.655830 1.746692 4.183476 4.529731 17 S 5.788536 4.362791 2.443376 2.443376 2.448142 18 O 7.111799 5.481963 2.820698 2.820698 3.223671 19 O 5.832587 4.618501 3.576145 3.576145 2.855347 16 17 18 19 16 H 0.000000 17 S 2.448142 0.000000 18 O 3.223671 1.443767 0.000000 19 O 2.855347 1.445234 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727976 0.7162828 0.6392759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502183124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936825404866E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 -0.000207135 -0.000002932 0.001052378 2 6 -0.000207135 0.000002940 0.001052377 3 6 -0.000469558 0.000041492 -0.000143531 4 6 -0.000796337 -0.000011808 -0.001533619 5 6 -0.000796338 0.000011799 -0.001533624 6 6 -0.000469560 -0.000041491 -0.000143537 7 6 -0.000224849 0.000149005 0.001539980 8 6 -0.000224849 -0.000148993 0.001539978 9 1 -0.000038939 0.000003504 -0.000013167 10 1 -0.000077181 0.000004331 -0.000227320 11 1 -0.000077181 -0.000004333 -0.000227321 12 1 -0.000038939 -0.000003505 -0.000013169 13 1 -0.000040635 0.000098854 0.000159039 14 1 -0.000040636 -0.000098852 0.000159039 15 1 -0.000027925 0.000039695 0.000198655 16 1 -0.000027925 -0.000039694 0.000198656 17 16 0.001110814 -0.000000001 0.000218019 18 8 -0.000740248 -0.000000005 -0.002474443 19 8 0.003394557 -0.000000006 0.000191608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394557 RMS 0.000765889 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372579 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74434 # 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 -0.700546 0.712250 -0.361642 2 6 0 -0.700546 -0.712252 -0.361637 3 6 0 -1.875996 -1.412854 -0.117864 4 6 0 -3.052327 -0.697330 0.157641 5 6 0 -3.052326 0.697332 0.157637 6 6 0 -1.875995 1.412854 -0.117873 7 6 0 0.658922 1.319644 -0.484889 8 6 0 0.658921 -1.319648 -0.484880 9 1 0 -1.882781 -2.500997 -0.113605 10 1 0 -3.968967 -1.241527 0.382689 11 1 0 -3.968966 1.241531 0.382681 12 1 0 -1.882779 2.500997 -0.113621 13 1 0 0.901861 1.603272 -1.526494 14 1 0 0.901861 -1.603283 -1.526482 15 1 0 0.757179 -2.262454 0.084666 16 1 0 0.757180 2.262454 0.084650 17 16 0 1.688728 0.000000 0.140188 18 8 0 2.979910 -0.000003 -0.506126 19 8 0 1.630155 0.000005 1.584211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 C 1.494078 2.447846 3.745272 4.272517 3.817522 8 C 2.447846 1.494078 2.563044 3.817522 4.272517 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 H 2.172212 3.047335 4.335637 4.874903 4.392337 14 H 3.047335 2.172212 3.120410 4.392337 4.874903 15 H 3.342606 2.174230 2.774248 4.119135 4.824727 16 H 2.174230 3.342606 4.525762 4.824727 4.119135 17 S 2.543180 2.543180 3.843177 4.792095 4.792095 18 O 3.751524 3.751524 5.072152 6.108579 6.108579 19 O 3.118622 3.118622 4.145639 4.944392 4.944392 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745272 2.639292 0.000000 9 H 3.913859 4.603847 2.827310 0.000000 10 H 3.417137 5.360004 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360004 4.313350 2.483058 12 H 1.088173 2.827310 4.603847 5.001994 4.313350 13 H 3.120410 1.106528 3.112465 5.157084 5.955067 14 H 4.335637 3.112465 1.106528 3.249052 5.244117 15 H 4.525762 3.628426 1.105857 2.658120 4.844333 16 H 2.774248 1.105857 3.628426 5.449695 5.890940 17 S 3.843177 1.786808 1.786808 4.367502 5.797388 18 O 5.072152 2.670001 2.670001 5.482227 7.114652 19 O 4.145639 2.639302 2.639302 4.634470 5.859627 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244117 3.249053 0.000000 14 H 5.955067 5.157084 3.206555 0.000000 15 H 5.890940 5.449694 4.190538 1.746779 0.000000 16 H 4.844333 2.658120 1.746779 4.190538 4.524908 17 S 5.797388 4.367502 2.442840 2.442840 2.447359 18 O 7.114652 5.482227 2.816013 2.816012 3.226183 19 O 5.859626 4.634469 3.574543 3.574543 2.851218 16 17 18 19 16 H 0.000000 17 S 2.447359 0.000000 18 O 3.226183 1.443909 0.000000 19 O 2.851218 1.445211 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756025 0.7145346 0.6375698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530520605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940695116996E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 -0.000201582 -0.000002584 0.001013336 2 6 -0.000201581 0.000002592 0.001013338 3 6 -0.000447454 0.000040643 -0.000144706 4 6 -0.000750285 -0.000011817 -0.001484198 5 6 -0.000750286 0.000011808 -0.001484202 6 6 -0.000447455 -0.000040643 -0.000144713 7 6 -0.000217736 0.000144989 0.001504450 8 6 -0.000217735 -0.000144977 0.001504448 9 1 -0.000037087 0.000003435 -0.000013365 10 1 -0.000071819 0.000004275 -0.000219506 11 1 -0.000071820 -0.000004276 -0.000219506 12 1 -0.000037087 -0.000003435 -0.000013366 13 1 -0.000038775 0.000096682 0.000157003 14 1 -0.000038775 -0.000096680 0.000157003 15 1 -0.000027483 0.000040309 0.000194117 16 1 -0.000027483 -0.000040308 0.000194118 17 16 0.001054472 -0.000000001 0.000216567 18 8 -0.000760864 -0.000000005 -0.002390069 19 8 0.003290834 -0.000000006 0.000159250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290834 RMS 0.000741526 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541302 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98865 # 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 -0.701805 0.712163 -0.354678 2 6 0 -0.701806 -0.712165 -0.354673 3 6 0 -1.879017 -1.412713 -0.118897 4 6 0 -3.057517 -0.697338 0.147405 5 6 0 -3.057517 0.697341 0.147401 6 6 0 -1.879016 1.412713 -0.118906 7 6 0 0.657362 1.320617 -0.474441 8 6 0 0.657361 -1.320620 -0.474432 9 1 0 -1.885790 -2.500866 -0.114733 10 1 0 -3.975946 -1.241568 0.364940 11 1 0 -3.975945 1.241573 0.364932 12 1 0 -1.885788 2.500867 -0.114749 13 1 0 0.898880 1.611571 -1.514493 14 1 0 0.898880 -1.611582 -1.514482 15 1 0 0.754934 -2.259944 0.101208 16 1 0 0.754935 2.259945 0.101192 17 16 0 1.691349 0.000000 0.140710 18 8 0 2.976087 -0.000003 -0.518623 19 8 0 1.647210 0.000005 1.585228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390031 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390031 2.440599 2.825426 2.431481 1.404115 7 C 1.493952 2.448241 3.745761 4.273074 3.817785 8 C 2.448241 1.493952 2.562831 3.817785 4.273074 9 H 3.432631 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913588 3.416165 2.166651 13 H 2.171704 3.050759 4.337130 4.872992 4.387572 14 H 3.050759 2.171705 3.115111 4.387572 4.872992 15 H 3.341159 2.173830 2.775598 4.120516 4.825189 16 H 2.173830 3.341159 4.524882 4.825189 4.120516 17 S 2.545539 2.545539 3.848463 4.799797 4.799797 18 O 3.749793 3.749793 5.072235 6.110176 6.110176 19 O 3.128621 3.128622 4.163423 4.968710 4.968709 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745761 2.641237 0.000000 9 H 3.913588 4.604426 2.826655 0.000000 10 H 3.417079 5.360680 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360680 4.313314 2.483141 12 H 1.088182 2.826655 4.604426 5.001733 4.313314 13 H 3.115111 1.106659 3.120546 5.160025 5.952865 14 H 4.337131 3.120546 1.106659 3.241066 5.237658 15 H 4.524882 3.627852 1.105989 2.660469 4.846428 16 H 2.775598 1.105989 3.627852 5.448428 5.891637 17 S 3.848463 1.786496 1.786496 4.372128 5.806031 18 O 5.072235 2.668797 2.668797 5.482271 7.117087 19 O 4.163422 2.639328 2.639328 4.650409 5.886466 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237658 3.241066 0.000000 14 H 5.952865 5.160025 3.223153 0.000000 15 H 5.891637 5.448428 4.197599 1.746868 0.000000 16 H 4.846428 2.660468 1.746868 4.197600 4.519889 17 S 5.806031 4.372127 2.442307 2.442307 2.446586 18 O 7.117087 5.482271 2.811355 2.811354 3.228785 19 O 5.886466 4.650408 3.572872 3.572872 2.847076 16 17 18 19 16 H 0.000000 17 S 2.446586 0.000000 18 O 3.228785 1.444048 0.000000 19 O 2.847076 1.445191 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783068 0.7128268 0.6359046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579150792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944443195958E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 -0.000195866 -0.000002239 0.000975568 2 6 -0.000195866 0.000002247 0.000975570 3 6 -0.000425882 0.000039802 -0.000145147 4 6 -0.000706087 -0.000011848 -0.001435805 5 6 -0.000706088 0.000011840 -0.001435809 6 6 -0.000425884 -0.000039802 -0.000145152 7 6 -0.000210616 0.000140912 0.001468674 8 6 -0.000210616 -0.000140901 0.001468673 9 1 -0.000035270 0.000003368 -0.000013464 10 1 -0.000066696 0.000004223 -0.000211902 11 1 -0.000066696 -0.000004224 -0.000211903 12 1 -0.000035270 -0.000003368 -0.000013465 13 1 -0.000037008 0.000094440 0.000154900 14 1 -0.000037008 -0.000094438 0.000154901 15 1 -0.000027001 0.000040893 0.000189491 16 1 -0.000027001 -0.000040892 0.000189492 17 16 0.001000273 0.000000000 0.000214184 18 8 -0.000778920 -0.000000006 -0.002306598 19 8 0.003187502 -0.000000005 0.000127793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187502 RMS 0.000717549 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722873 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23295 # 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 -0.703066 0.712076 -0.347752 2 6 0 -0.703066 -0.712078 -0.347747 3 6 0 -1.881985 -1.412573 -0.119964 4 6 0 -3.062565 -0.697347 0.137178 5 6 0 -3.062564 0.697350 0.137174 6 6 0 -1.881984 1.412574 -0.119973 7 6 0 0.655801 1.321590 -0.463909 8 6 0 0.655800 -1.321594 -0.463900 9 1 0 -1.888743 -2.500736 -0.115903 10 1 0 -3.982709 -1.241609 0.347241 11 1 0 -3.982709 1.241613 0.347233 12 1 0 -1.888741 2.500737 -0.115919 13 1 0 0.895955 1.619965 -1.502312 14 1 0 0.895955 -1.619976 -1.502301 15 1 0 0.752660 -2.257334 0.117917 16 1 0 0.752662 2.257334 0.117901 17 16 0 1.693909 0.000000 0.141243 18 8 0 2.972049 -0.000003 -0.531086 19 8 0 1.664269 0.000005 1.586115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448637 3.746239 4.273600 3.818012 8 C 2.448637 1.493827 2.562600 3.818012 4.273600 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.171207 3.054229 4.338678 4.871114 4.382809 14 H 3.054229 2.171207 3.109794 4.382809 4.871114 15 H 3.339668 2.173429 2.776970 4.121877 4.825605 16 H 2.173430 3.339668 4.523954 4.825606 4.121877 17 S 2.547873 2.547873 3.853649 4.807323 4.807323 18 O 3.747951 3.747951 5.072083 6.111419 6.111419 19 O 3.138655 3.138656 4.181148 4.992863 4.992862 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746239 2.643184 0.000000 9 H 3.913318 4.604996 2.825982 0.000000 10 H 3.417019 5.361318 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361318 4.313278 2.483222 12 H 1.088192 2.825982 4.604996 5.001473 4.313278 13 H 3.109794 1.106789 3.128697 5.163027 5.950699 14 H 4.338678 3.128697 1.106789 3.233014 5.231188 15 H 4.523954 3.627203 1.106120 2.662879 4.848506 16 H 2.776970 1.106120 3.627203 5.447102 5.892278 17 S 3.853648 1.786191 1.786191 4.376665 5.814467 18 O 5.072083 2.667607 2.667607 5.482093 7.119109 19 O 4.181147 2.639355 2.639355 4.666311 5.913102 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231188 3.233014 0.000000 14 H 5.950699 5.163028 3.239941 0.000000 15 H 5.892278 5.447101 4.204654 1.746958 0.000000 16 H 4.848506 2.662879 1.746958 4.204655 4.514668 17 S 5.814467 4.376665 2.441780 2.441780 2.445823 18 O 7.119109 5.482093 2.806732 2.806731 3.231476 19 O 5.913102 4.666311 3.571128 3.571128 2.842923 16 17 18 19 16 H 0.000000 17 S 2.445823 0.000000 18 O 3.231476 1.444185 0.000000 19 O 2.842923 1.445176 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809138 0.7111593 0.6342801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648254205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948071576757E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190071 -0.000001837 0.000938964 2 6 -0.000190071 0.000001844 0.000938964 3 6 -0.000404795 0.000038968 -0.000145002 4 6 -0.000663713 -0.000011826 -0.001388354 5 6 -0.000663714 0.000011818 -0.001388358 6 6 -0.000404797 -0.000038968 -0.000145007 7 6 -0.000203512 0.000136772 0.001432687 8 6 -0.000203512 -0.000136761 0.001432686 9 1 -0.000033495 0.000003300 -0.000013486 10 1 -0.000061801 0.000004176 -0.000204494 11 1 -0.000061801 -0.000004178 -0.000204494 12 1 -0.000033495 -0.000003300 -0.000013487 13 1 -0.000035330 0.000092135 0.000152733 14 1 -0.000035330 -0.000092133 0.000152733 15 1 -0.000026488 0.000041445 0.000184785 16 1 -0.000026488 -0.000041444 0.000184785 17 16 0.000948117 0.000000000 0.000211109 18 8 -0.000794510 -0.000000006 -0.002224143 19 8 0.003084805 -0.000000005 0.000097378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084805 RMS 0.000693964 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916389 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47725 # 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 -0.704326 0.711989 -0.340863 2 6 0 -0.704326 -0.711991 -0.340858 3 6 0 -1.884896 -1.412434 -0.121064 4 6 0 -3.067471 -0.697358 0.126960 5 6 0 -3.067471 0.697360 0.126955 6 6 0 -1.884896 1.412435 -0.121073 7 6 0 0.654240 1.322564 -0.453294 8 6 0 0.654239 -1.322568 -0.453285 9 1 0 -1.891639 -2.500607 -0.117111 10 1 0 -3.989261 -1.241649 0.329588 11 1 0 -3.989260 1.241653 0.329580 12 1 0 -1.891637 2.500607 -0.117128 13 1 0 0.893084 1.628451 -1.489950 14 1 0 0.893084 -1.628462 -1.489939 15 1 0 0.750360 -2.254619 0.134790 16 1 0 0.750362 2.254620 0.134773 17 16 0 1.696410 0.000000 0.141784 18 8 0 2.967798 -0.000003 -0.543511 19 8 0 1.681328 0.000005 1.586869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746707 4.274098 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274098 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.170720 3.057745 4.340278 4.869270 4.378049 14 H 3.057745 2.170720 3.104458 4.378049 4.869270 15 H 3.338132 2.173029 2.778366 4.123223 4.825980 16 H 2.173029 3.338132 4.522978 4.825980 4.123223 17 S 2.550178 2.550178 3.858732 4.814675 4.814675 18 O 3.745997 3.745997 5.071693 6.112308 6.112308 19 O 3.148716 3.148716 4.198806 5.016846 5.016845 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645132 0.000000 9 H 3.913050 4.605557 2.825294 0.000000 10 H 3.416959 5.361921 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361921 4.313243 2.483302 12 H 1.088201 2.825294 4.605557 5.001215 4.313243 13 H 3.104458 1.106919 3.136915 5.166090 5.948570 14 H 4.340278 3.136915 1.106919 3.224899 5.224709 15 H 4.522978 3.626476 1.106251 2.665356 4.850574 16 H 2.778366 1.106251 3.626476 5.445714 5.892866 17 S 3.858732 1.785893 1.785893 4.381114 5.822698 18 O 5.071693 2.666434 2.666434 5.481693 7.120720 19 O 4.198806 2.639382 2.639382 4.682168 5.939531 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224709 3.224899 0.000000 14 H 5.948570 5.166091 3.256913 0.000000 15 H 5.892866 5.445714 4.211696 1.747050 0.000000 16 H 4.850574 2.665356 1.747050 4.211696 4.509239 17 S 5.822698 4.381113 2.441258 2.441258 2.445070 18 O 7.120720 5.481693 2.802150 2.802150 3.234257 19 O 5.939531 4.682167 3.569311 3.569311 2.838761 16 17 18 19 16 H 0.000000 17 S 2.445070 0.000000 18 O 3.234257 1.444319 0.000000 19 O 2.838761 1.445163 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834264 0.7095319 0.6326958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8737949196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951582197570E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 -0.000184189 -0.000001444 0.000903415 2 6 -0.000184188 0.000001450 0.000903416 3 6 -0.000384297 0.000038142 -0.000144356 4 6 -0.000623057 -0.000011827 -0.001341811 5 6 -0.000623058 0.000011819 -0.001341813 6 6 -0.000384298 -0.000038142 -0.000144359 7 6 -0.000196439 0.000132559 0.001396549 8 6 -0.000196440 -0.000132549 0.001396547 9 1 -0.000031763 0.000003234 -0.000013442 10 1 -0.000057126 0.000004133 -0.000197259 11 1 -0.000057126 -0.000004134 -0.000197259 12 1 -0.000031763 -0.000003234 -0.000013442 13 1 -0.000033729 0.000089767 0.000150509 14 1 -0.000033729 -0.000089766 0.000150509 15 1 -0.000025949 0.000041963 0.000180004 16 1 -0.000025949 -0.000041962 0.000180005 17 16 0.000897948 0.000000000 0.000207460 18 8 -0.000807784 -0.000000006 -0.002142759 19 8 0.002982937 -0.000000004 0.000068086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982937 RMS 0.000670778 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124450 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72156 # 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 -0.705585 0.711902 -0.334010 2 6 0 -0.705586 -0.711904 -0.334005 3 6 0 -1.887752 -1.412297 -0.122193 4 6 0 -3.072237 -0.697369 0.116750 5 6 0 -3.072236 0.697372 0.116745 6 6 0 -1.887751 1.412297 -0.122203 7 6 0 0.652680 1.323538 -0.442598 8 6 0 0.652680 -1.323541 -0.442589 9 1 0 -1.894476 -2.500479 -0.118355 10 1 0 -3.995602 -1.241688 0.311980 11 1 0 -3.995601 1.241692 0.311972 12 1 0 -1.894475 2.500479 -0.118371 13 1 0 0.890266 1.637026 -1.477408 14 1 0 0.890265 -1.637037 -1.477396 15 1 0 0.748036 -2.251799 0.151822 16 1 0 0.748037 2.251800 0.151806 17 16 0 1.698852 0.000000 0.142332 18 8 0 2.963333 -0.000003 -0.555894 19 8 0 1.698381 0.000005 1.587487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747165 4.274569 3.818371 8 C 2.449429 1.493578 2.562093 3.818371 4.274569 9 H 3.432108 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415939 2.166472 13 H 2.170243 3.061304 4.341930 4.867460 4.373294 14 H 3.061304 2.170243 3.099107 4.373294 4.867460 15 H 3.336551 2.172630 2.779789 4.124556 4.826315 16 H 2.172630 3.336551 4.521954 4.826316 4.124556 17 S 2.552454 2.552454 3.863713 4.821853 4.821853 18 O 3.743929 3.743929 5.071065 6.112845 6.112845 19 O 3.158798 3.158798 4.216391 5.040654 5.040654 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747165 2.647079 0.000000 9 H 3.912784 4.606110 2.824591 0.000000 10 H 3.416897 5.362490 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362490 4.313207 2.483380 12 H 1.088210 2.824591 4.606110 5.000959 4.313207 13 H 3.099107 1.107047 3.145195 5.169213 5.946478 14 H 4.341930 3.145195 1.107047 3.216724 5.218224 15 H 4.521953 3.625667 1.106381 2.667903 4.852636 16 H 2.779789 1.106381 3.625667 5.444265 5.893405 17 S 3.863713 1.785601 1.785601 4.385471 5.830726 18 O 5.071065 2.665279 2.665279 5.481071 7.121921 19 O 4.216391 2.639408 2.639408 4.697972 5.965749 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218224 3.216724 0.000000 14 H 5.946478 5.169213 3.274062 0.000000 15 H 5.893405 5.444265 4.218717 1.747144 0.000000 16 H 4.852636 2.667903 1.747144 4.218717 4.503599 17 S 5.830726 4.385471 2.440742 2.440742 2.444328 18 O 7.121921 5.481071 2.797616 2.797616 3.237127 19 O 5.965749 4.697971 3.567417 3.567417 2.834592 16 17 18 19 16 H 0.000000 17 S 2.444328 0.000000 18 O 3.237127 1.444449 0.000000 19 O 2.834592 1.445155 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858472 0.7079445 0.6311515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848341428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954977000527E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000178234 -0.000001089 0.000868850 2 6 -0.000178234 0.000001096 0.000868849 3 6 -0.000364424 0.000037325 -0.000143284 4 6 -0.000584050 -0.000011868 -0.001296127 5 6 -0.000584052 0.000011860 -0.001296131 6 6 -0.000364425 -0.000037325 -0.000143287 7 6 -0.000189424 0.000128305 0.001360296 8 6 -0.000189424 -0.000128295 0.001360294 9 1 -0.000030079 0.000003168 -0.000013348 10 1 -0.000052662 0.000004092 -0.000190190 11 1 -0.000052662 -0.000004093 -0.000190191 12 1 -0.000030079 -0.000003168 -0.000013348 13 1 -0.000032199 0.000087338 0.000148229 14 1 -0.000032199 -0.000087337 0.000148229 15 1 -0.000025388 0.000042446 0.000175158 16 1 -0.000025388 -0.000042445 0.000175159 17 16 0.000849702 0.000000000 0.000203373 18 8 -0.000818821 -0.000000005 -0.002062539 19 8 0.002882044 -0.000000004 0.000040009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882044 RMS 0.000647993 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346141 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96586 # 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 -0.706842 0.711815 -0.327191 2 6 0 -0.706843 -0.711817 -0.327186 3 6 0 -1.890550 -1.412160 -0.123351 4 6 0 -3.076862 -0.697382 0.106548 5 6 0 -3.076862 0.697384 0.106544 6 6 0 -1.890549 1.412161 -0.123361 7 6 0 0.651122 1.324509 -0.431822 8 6 0 0.651121 -1.324513 -0.431813 9 1 0 -1.897254 -2.500352 -0.119630 10 1 0 -4.001735 -1.241726 0.294415 11 1 0 -4.001734 1.241730 0.294407 12 1 0 -1.897252 2.500353 -0.119646 13 1 0 0.887499 1.645686 -1.464685 14 1 0 0.887498 -1.645697 -1.464673 15 1 0 0.745688 -2.248870 0.169009 16 1 0 0.745689 2.248871 0.168993 17 16 0 1.701234 0.000000 0.142887 18 8 0 2.958656 -0.000003 -0.568234 19 8 0 1.715426 0.000005 1.587967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 C 1.493455 2.449825 3.747614 4.275015 3.818506 8 C 2.449825 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912521 3.415867 2.166411 13 H 2.169776 3.064905 4.343633 4.865686 4.368545 14 H 3.064905 2.169776 3.093741 4.368545 4.865686 15 H 3.334923 2.172231 2.781242 4.125882 4.826614 16 H 2.172231 3.334924 4.520882 4.826614 4.125882 17 S 2.554698 2.554699 3.868590 4.828857 4.828857 18 O 3.741746 3.741746 5.070198 6.113031 6.113031 19 O 3.168894 3.168894 4.233897 5.064284 5.064284 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649022 0.000000 9 H 3.912521 4.606653 2.823875 0.000000 10 H 3.416834 5.363027 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363027 4.313171 2.483456 12 H 1.088219 2.823875 4.606653 5.000705 4.313171 13 H 3.093741 1.107174 3.153534 5.172393 5.944425 14 H 4.343634 3.153534 1.107174 3.208492 5.211735 15 H 4.520882 3.624774 1.106511 2.670523 4.854698 16 H 2.781242 1.106511 3.624774 5.442754 5.893898 17 S 3.868590 1.785315 1.785315 4.389737 5.838553 18 O 5.070198 2.664143 2.664142 5.480224 7.122716 19 O 4.233896 2.639432 2.639432 4.713717 5.991753 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211735 3.208492 0.000000 14 H 5.944425 5.172394 3.291382 0.000000 15 H 5.893898 5.442754 4.225711 1.747240 0.000000 16 H 4.854698 2.670523 1.747240 4.225711 4.497742 17 S 5.838553 4.389737 2.440232 2.440232 2.443598 18 O 7.122716 5.480224 2.793136 2.793136 3.240087 19 O 5.991753 4.713717 3.565447 3.565447 2.830420 16 17 18 19 16 H 0.000000 17 S 2.443598 0.000000 18 O 3.240087 1.444577 0.000000 19 O 2.830420 1.445149 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881783 0.7063970 0.6296468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979502160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958257930806E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172317 -0.000000614 0.000835228 2 6 -0.000172316 0.000000621 0.000835230 3 6 -0.000345007 0.000036514 -0.000141890 4 6 -0.000546733 -0.000011792 -0.001251259 5 6 -0.000546734 0.000011784 -0.001251260 6 6 -0.000345008 -0.000036515 -0.000141894 7 6 -0.000182467 0.000123996 0.001323974 8 6 -0.000182467 -0.000123986 0.001323973 9 1 -0.000028444 0.000003103 -0.000013213 10 1 -0.000048403 0.000004053 -0.000183281 11 1 -0.000048403 -0.000004055 -0.000183281 12 1 -0.000028444 -0.000003104 -0.000013213 13 1 -0.000030736 0.000084859 0.000145899 14 1 -0.000030737 -0.000084858 0.000145899 15 1 -0.000024810 0.000042894 0.000170254 16 1 -0.000024811 -0.000042893 0.000170255 17 16 0.000803319 -0.000000001 0.000198937 18 8 -0.000827727 -0.000000005 -0.001983532 19 8 0.002782245 -0.000000004 0.000013176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782245 RMS 0.000625612 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583150 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21017 # 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 -0.708096 0.711728 -0.320406 2 6 0 -0.708096 -0.711730 -0.320401 3 6 0 -1.893289 -1.412025 -0.124537 4 6 0 -3.081348 -0.697395 0.096355 5 6 0 -3.081347 0.697397 0.096350 6 6 0 -1.893288 1.412026 -0.124546 7 6 0 0.649566 1.325478 -0.420967 8 6 0 0.649565 -1.325482 -0.420958 9 1 0 -1.899971 -2.500227 -0.120935 10 1 0 -4.007662 -1.241763 0.276892 11 1 0 -4.007661 1.241767 0.276884 12 1 0 -1.899969 2.500227 -0.120951 13 1 0 0.884782 1.654428 -1.451781 14 1 0 0.884781 -1.654439 -1.451770 15 1 0 0.743317 -2.245831 0.186348 16 1 0 0.743319 2.245832 0.186332 17 16 0 1.703557 0.000000 0.143448 18 8 0 2.953768 -0.000003 -0.580526 19 8 0 1.732458 0.000005 1.588306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450219 3.748054 4.275436 3.818614 8 C 2.450219 1.493334 2.561534 3.818614 4.275436 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912260 3.415796 2.166350 13 H 2.169321 3.068547 4.345387 4.863947 4.363806 14 H 3.068547 2.169321 3.088363 4.363806 4.863947 15 H 3.333249 2.171834 2.782727 4.127204 4.826878 16 H 2.171834 3.333250 4.519763 4.826878 4.127204 17 S 2.556910 2.556910 3.873362 4.835690 4.835690 18 O 3.739447 3.739447 5.069092 6.112867 6.112867 19 O 3.178999 3.178999 4.251317 5.087731 5.087731 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748054 2.650960 0.000000 9 H 3.912260 4.607187 2.823149 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823149 4.607187 5.000454 4.313136 13 H 3.088363 1.107299 3.161927 5.175631 5.942410 14 H 4.345387 3.161927 1.107299 3.200206 5.205245 15 H 4.519763 3.623792 1.106640 2.673221 4.856764 16 H 2.782727 1.106640 3.623793 5.441182 5.894348 17 S 3.873362 1.785037 1.785037 4.393910 5.846179 18 O 5.069092 2.663026 2.663026 5.479153 7.123106 19 O 4.251317 2.639453 2.639454 4.729398 6.017539 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205245 3.200207 0.000000 14 H 5.942411 5.175631 3.308866 0.000000 15 H 5.894348 5.441182 4.232670 1.747337 0.000000 16 H 4.856764 2.673221 1.747337 4.232670 4.491663 17 S 5.846179 4.393910 2.439729 2.439729 2.442879 18 O 7.123106 5.479153 2.788714 2.788714 3.243136 19 O 6.017538 4.729397 3.563397 3.563397 2.826246 16 17 18 19 16 H 0.000000 17 S 2.442879 0.000000 18 O 3.243136 1.444702 0.000000 19 O 2.826246 1.445147 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904220 0.7048893 0.6281815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131495937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961426935934E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000166370 -0.000000173 0.000802491 2 6 -0.000166370 0.000000179 0.000802489 3 6 -0.000326222 0.000035714 -0.000140192 4 6 -0.000510971 -0.000011748 -0.001207204 5 6 -0.000510972 0.000011741 -0.001207207 6 6 -0.000326222 -0.000035714 -0.000140194 7 6 -0.000175583 0.000119655 0.001287623 8 6 -0.000175583 -0.000119645 0.001287622 9 1 -0.000026859 0.000003039 -0.000013042 10 1 -0.000044341 0.000004016 -0.000176521 11 1 -0.000044341 -0.000004017 -0.000176522 12 1 -0.000026859 -0.000003039 -0.000013043 13 1 -0.000029337 0.000082331 0.000143521 14 1 -0.000029337 -0.000082330 0.000143521 15 1 -0.000024218 0.000043304 0.000165300 16 1 -0.000024218 -0.000043303 0.000165300 17 16 0.000758746 0.000000000 0.000194225 18 8 -0.000834581 -0.000000005 -0.001905802 19 8 0.002683639 -0.000000004 -0.000012365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683639 RMS 0.000603639 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836032 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45447 # 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 -0.709345 0.711641 -0.313654 2 6 0 -0.709345 -0.711643 -0.313649 3 6 0 -1.895968 -1.411892 -0.125749 4 6 0 -3.085694 -0.697408 0.086170 5 6 0 -3.085694 0.697411 0.086165 6 6 0 -1.895967 1.411892 -0.125758 7 6 0 0.648011 1.326444 -0.410035 8 6 0 0.648011 -1.326447 -0.410026 9 1 0 -1.902625 -2.500103 -0.122268 10 1 0 -4.013384 -1.241800 0.259411 11 1 0 -4.013384 1.241804 0.259403 12 1 0 -1.902624 2.500103 -0.122285 13 1 0 0.882115 1.663248 -1.438697 14 1 0 0.882114 -1.663259 -1.438685 15 1 0 0.740926 -2.242678 0.203834 16 1 0 0.740927 2.242679 0.203818 17 16 0 1.705822 0.000000 0.144013 18 8 0 2.948668 -0.000003 -0.592769 19 8 0 1.749473 0.000005 1.588503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450613 3.748484 4.275834 3.818698 8 C 2.450613 1.493214 2.561238 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880852 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.168876 3.072228 4.347190 4.862245 4.359077 14 H 3.072228 2.168876 3.082974 4.359077 4.862245 15 H 3.331528 2.171438 2.784248 4.128525 4.827109 16 H 2.171438 3.331528 4.518597 4.827110 4.128526 17 S 2.559086 2.559086 3.878028 4.842350 4.842349 18 O 3.737031 3.737031 5.067745 6.112353 6.112353 19 O 3.189108 3.189108 4.268648 5.110991 5.110991 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748484 2.652891 0.000000 9 H 3.912002 4.607713 2.822413 0.000000 10 H 3.416708 5.364014 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364014 4.313101 2.483603 12 H 1.088237 2.822413 4.607713 5.000206 4.313101 13 H 3.082974 1.107424 3.170370 5.178924 5.940436 14 H 4.347191 3.170370 1.107424 3.191870 5.198756 15 H 4.518597 3.622720 1.106768 2.675999 4.858838 16 H 2.784248 1.106768 3.622720 5.439548 5.894757 17 S 3.878028 1.784765 1.784765 4.397989 5.853606 18 O 5.067745 2.661931 2.661931 5.477857 7.123092 19 O 4.268647 2.639472 2.639472 4.745008 6.043103 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198756 3.191870 0.000000 14 H 5.940437 5.178924 3.326507 0.000000 15 H 5.894757 5.439548 4.239588 1.747435 0.000000 16 H 4.858838 2.675999 1.747435 4.239588 4.485357 17 S 5.853606 4.397989 2.439233 2.439233 2.442173 18 O 7.123092 5.477857 2.784357 2.784356 3.246274 19 O 6.043103 4.745007 3.561267 3.561267 2.822074 16 17 18 19 16 H 0.000000 17 S 2.442173 0.000000 18 O 3.246274 1.444824 0.000000 19 O 2.822074 1.445149 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925801 0.7034212 0.6267554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304375036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964485963959E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000160438 0.000000282 0.000770604 2 6 -0.000160437 -0.000000276 0.000770607 3 6 -0.000308017 0.000034922 -0.000138238 4 6 -0.000476750 -0.000011689 -0.001163946 5 6 -0.000476750 0.000011682 -0.001163947 6 6 -0.000308018 -0.000034922 -0.000138241 7 6 -0.000168780 0.000115289 0.001251278 8 6 -0.000168780 -0.000115279 0.001251277 9 1 -0.000025324 0.000002976 -0.000012844 10 1 -0.000040471 0.000003980 -0.000169907 11 1 -0.000040470 -0.000003981 -0.000169907 12 1 -0.000025324 -0.000002976 -0.000012844 13 1 -0.000027997 0.000079758 0.000141099 14 1 -0.000027998 -0.000079757 0.000141099 15 1 -0.000023614 0.000043675 0.000160300 16 1 -0.000023614 -0.000043674 0.000160301 17 16 0.000715939 0.000000000 0.000189298 18 8 -0.000839464 -0.000000005 -0.001829394 19 8 0.002586306 -0.000000003 -0.000036593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586306 RMS 0.000582073 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106058 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69878 # 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 -0.710589 0.711555 -0.306934 2 6 0 -0.710590 -0.711556 -0.306929 3 6 0 -1.898587 -1.411760 -0.126985 4 6 0 -3.089902 -0.697423 0.075994 5 6 0 -3.089901 0.697425 0.075989 6 6 0 -1.898586 1.411760 -0.126995 7 6 0 0.646460 1.327404 -0.399027 8 6 0 0.646459 -1.327407 -0.399018 9 1 0 -1.905217 -2.499980 -0.123628 10 1 0 -4.018904 -1.241835 0.241971 11 1 0 -4.018903 1.241839 0.241963 12 1 0 -1.905216 2.499980 -0.123644 13 1 0 0.879496 1.672144 -1.425432 14 1 0 0.879495 -1.672154 -1.425420 15 1 0 0.738514 -2.239410 0.221463 16 1 0 0.738515 2.239411 0.221447 17 16 0 1.708027 0.000000 0.144583 18 8 0 2.943358 -0.000003 -0.604959 19 8 0 1.766468 0.000005 1.588554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 C 1.493095 2.451005 3.748905 4.276210 3.818758 8 C 2.451005 1.493095 2.560933 3.818758 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911748 3.415659 2.166227 13 H 2.168442 3.075947 4.349042 4.860581 4.354361 14 H 3.075947 2.168442 3.077577 4.354361 4.860581 15 H 3.329759 2.171045 2.785807 4.129849 4.827310 16 H 2.171045 3.329759 4.517385 4.827311 4.129849 17 S 2.561227 2.561227 3.882587 4.848837 4.848837 18 O 3.734497 3.734497 5.066157 6.111491 6.111491 19 O 3.199217 3.199217 4.285882 5.134060 5.134060 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748905 2.654811 0.000000 9 H 3.911748 4.608229 2.821670 0.000000 10 H 3.416643 5.364465 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364465 4.313066 2.483674 12 H 1.088245 2.821670 4.608229 4.999961 4.313066 13 H 3.077577 1.107546 3.178858 5.182272 5.938504 14 H 4.349043 3.178858 1.107546 3.183486 5.192271 15 H 4.517384 3.621552 1.106896 2.678862 4.860926 16 H 2.785807 1.106896 3.621553 5.437851 5.895128 17 S 3.882587 1.784499 1.784499 4.401974 5.860834 18 O 5.066157 2.660857 2.660857 5.476335 7.122677 19 O 4.285882 2.639486 2.639486 4.760543 6.068442 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192271 3.183486 0.000000 14 H 5.938504 5.182272 3.344298 0.000000 15 H 5.895128 5.437851 4.246456 1.747535 0.000000 16 H 4.860926 2.678862 1.747535 4.246456 4.478820 17 S 5.860834 4.401973 2.438744 2.438744 2.441479 18 O 7.122677 5.476335 2.780068 2.780068 3.249501 19 O 6.068441 4.760542 3.559056 3.559056 2.817908 16 17 18 19 16 H 0.000000 17 S 2.441479 0.000000 18 O 3.249501 1.444942 0.000000 19 O 2.817908 1.445154 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946547 0.7019925 0.6253681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498184354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967436962234E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000154528 0.000000742 0.000739547 2 6 -0.000154528 -0.000000736 0.000739544 3 6 -0.000290403 0.000034141 -0.000136062 4 6 -0.000444021 -0.000011623 -0.001121473 5 6 -0.000444022 0.000011616 -0.001121476 6 6 -0.000290403 -0.000034142 -0.000136064 7 6 -0.000162065 0.000110910 0.001214973 8 6 -0.000162065 -0.000110901 0.001214972 9 1 -0.000023841 0.000002914 -0.000012621 10 1 -0.000036786 0.000003945 -0.000163434 11 1 -0.000036786 -0.000003946 -0.000163435 12 1 -0.000023841 -0.000002914 -0.000012622 13 1 -0.000026716 0.000077146 0.000138634 14 1 -0.000026715 -0.000077145 0.000138634 15 1 -0.000023000 0.000044006 0.000155263 16 1 -0.000023000 -0.000044005 0.000155264 17 16 0.000674852 0.000000000 0.000184198 18 8 -0.000842450 -0.000000005 -0.001754348 19 8 0.002490317 -0.000000003 -0.000059494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490317 RMS 0.000560915 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394282 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94308 # 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 -0.711827 0.711469 -0.300246 2 6 0 -0.711828 -0.711471 -0.300241 3 6 0 -1.901144 -1.411630 -0.128247 4 6 0 -3.093971 -0.697438 0.065827 5 6 0 -3.093970 0.697440 0.065822 6 6 0 -1.901143 1.411630 -0.128256 7 6 0 0.644912 1.328359 -0.387944 8 6 0 0.644911 -1.328362 -0.387935 9 1 0 -1.907745 -2.499859 -0.125013 10 1 0 -4.024221 -1.241870 0.224573 11 1 0 -4.024221 1.241874 0.224565 12 1 0 -1.907744 2.499859 -0.125029 13 1 0 0.876925 1.681110 -1.411986 14 1 0 0.876924 -1.681120 -1.411975 15 1 0 0.736083 -2.236023 0.239231 16 1 0 0.736085 2.236024 0.239215 17 16 0 1.710173 0.000000 0.145156 18 8 0 2.937838 -0.000003 -0.617095 19 8 0 1.783440 0.000005 1.588459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823260 2.430777 1.403770 7 C 1.492979 2.451395 3.749317 4.276564 3.818796 8 C 2.451395 1.492979 2.560619 3.818796 4.276564 9 H 3.431262 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431262 3.911496 3.415592 2.166165 13 H 2.168019 3.079701 4.350942 4.858954 4.349659 14 H 3.079701 2.168019 3.072173 4.349659 4.858955 15 H 3.327941 2.170654 2.787406 4.131178 4.827483 16 H 2.170654 3.327941 4.516125 4.827483 4.131178 17 S 2.563329 2.563329 3.887037 4.855153 4.855153 18 O 3.731842 3.731842 5.064328 6.110280 6.110280 19 O 3.209322 3.209322 4.303016 5.156934 5.156934 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656720 0.000000 9 H 3.911496 4.608736 2.820920 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820920 4.608736 4.999719 4.313031 13 H 3.072173 1.107667 3.187386 5.185672 5.936613 14 H 4.350943 3.187387 1.107667 3.175058 5.185794 15 H 4.516125 3.620287 1.107022 2.681812 4.863030 16 H 2.787406 1.107022 3.620287 5.436092 5.895462 17 S 3.887037 1.784241 1.784241 4.405862 5.867864 18 O 5.064328 2.659806 2.659806 5.474587 7.121862 19 O 4.303016 2.639496 2.639496 4.775998 6.093551 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185794 3.175058 0.000000 14 H 5.936613 5.185672 3.362230 0.000000 15 H 5.895462 5.436092 4.253268 1.747636 0.000000 16 H 4.863030 2.681811 1.747636 4.253268 4.472048 17 S 5.867864 4.405862 2.438263 2.438263 2.440799 18 O 7.121862 5.474588 2.775852 2.775852 3.252815 19 O 6.093551 4.775997 3.556762 3.556762 2.813751 16 17 18 19 16 H 0.000000 17 S 2.440799 0.000000 18 O 3.252815 1.445057 0.000000 19 O 2.813751 1.445161 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966475 0.7006032 0.6240194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3712961867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970281874777E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000148657 0.000001207 0.000709289 2 6 -0.000148657 -0.000001202 0.000709292 3 6 -0.000273373 0.000033371 -0.000133690 4 6 -0.000412751 -0.000011546 -0.001079784 5 6 -0.000412751 0.000011539 -0.001079783 6 6 -0.000273374 -0.000033371 -0.000133693 7 6 -0.000155444 0.000106526 0.001178736 8 6 -0.000155444 -0.000106518 0.001178736 9 1 -0.000022409 0.000002852 -0.000012378 10 1 -0.000033282 0.000003911 -0.000157101 11 1 -0.000033282 -0.000003912 -0.000157100 12 1 -0.000022409 -0.000002852 -0.000012379 13 1 -0.000025488 0.000074498 0.000136130 14 1 -0.000025488 -0.000074497 0.000136130 15 1 -0.000022377 0.000044297 0.000150194 16 1 -0.000022378 -0.000044296 0.000150195 17 16 0.000635447 0.000000000 0.000178964 18 8 -0.000843611 -0.000000004 -0.001680697 19 8 0.002395729 -0.000000003 -0.000081062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395729 RMS 0.000540164 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702048 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18739 # 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 -0.713058 0.711384 -0.293589 2 6 0 -0.713059 -0.711386 -0.293584 3 6 0 -1.903639 -1.411502 -0.129531 4 6 0 -3.097901 -0.697453 0.055669 5 6 0 -3.097901 0.697456 0.055665 6 6 0 -1.903638 1.411502 -0.129541 7 6 0 0.643367 1.329306 -0.376788 8 6 0 0.643367 -1.329309 -0.376779 9 1 0 -1.910209 -2.499740 -0.126421 10 1 0 -4.029339 -1.241903 0.207216 11 1 0 -4.029338 1.241907 0.207208 12 1 0 -1.910207 2.499740 -0.126438 13 1 0 0.874402 1.690144 -1.398360 14 1 0 0.874401 -1.690154 -1.398348 15 1 0 0.733635 -2.232516 0.257133 16 1 0 0.733636 2.232518 0.257118 17 16 0 1.712260 0.000000 0.145733 18 8 0 2.932109 -0.000003 -0.629172 19 8 0 1.800384 0.000005 1.588216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403719 7 C 1.492863 2.451783 3.749721 4.276899 3.818814 8 C 2.451783 1.492863 2.560297 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.167607 3.083489 4.352889 4.857367 4.344975 14 H 3.083489 2.167607 3.066765 4.344975 4.857367 15 H 3.326074 2.170265 2.789047 4.132514 4.827628 16 H 2.170265 3.326074 4.514820 4.827628 4.132515 17 S 2.565393 2.565393 3.891379 4.861297 4.861297 18 O 3.729066 3.729066 5.062255 6.108721 6.108721 19 O 3.219417 3.219417 4.320046 5.179609 5.179609 6 7 8 9 10 6 C 0.000000 7 C 2.560297 0.000000 8 C 3.749721 2.658615 0.000000 9 H 3.911249 4.609233 2.820166 0.000000 10 H 3.416514 5.365292 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365292 4.312997 2.483811 12 H 1.088262 2.820166 4.609233 4.999480 4.312997 13 H 3.066765 1.107786 3.195951 5.189125 5.934766 14 H 4.352889 3.195951 1.107786 3.166588 5.179327 15 H 4.514819 3.618920 1.107148 2.684852 4.865154 16 H 2.789047 1.107148 3.618920 5.434269 5.895763 17 S 3.891379 1.783989 1.783989 4.409654 5.874697 18 O 5.062255 2.658778 2.658778 5.472613 7.120647 19 O 4.320045 2.639502 2.639502 4.791368 6.118429 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179327 3.166588 0.000000 14 H 5.934766 5.189125 3.380298 0.000000 15 H 5.895763 5.434269 4.260016 1.747739 0.000000 16 H 4.865154 2.684852 1.747739 4.260016 4.465034 17 S 5.874697 4.409654 2.437789 2.437789 2.440133 18 O 7.120647 5.472613 2.771715 2.771715 3.256216 19 O 6.118428 4.791368 3.554385 3.554385 2.809607 16 17 18 19 16 H 0.000000 17 S 2.440133 0.000000 18 O 3.256216 1.445168 0.000000 19 O 2.809606 1.445172 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985603 0.6992531 0.6227093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948745110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973022640528E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000142845 0.000001697 0.000679820 2 6 -0.000142846 -0.000001691 0.000679817 3 6 -0.000256903 0.000032608 -0.000131148 4 6 -0.000382914 -0.000011434 -0.001038867 5 6 -0.000382915 0.000011428 -0.001038871 6 6 -0.000256903 -0.000032608 -0.000131149 7 6 -0.000148927 0.000102152 0.001142600 8 6 -0.000148928 -0.000102143 0.001142599 9 1 -0.000021026 0.000002792 -0.000012117 10 1 -0.000029958 0.000003877 -0.000150902 11 1 -0.000029958 -0.000003878 -0.000150903 12 1 -0.000021026 -0.000002792 -0.000012117 13 1 -0.000024316 0.000071819 0.000133588 14 1 -0.000024316 -0.000071818 0.000133589 15 1 -0.000021749 0.000044545 0.000145098 16 1 -0.000021749 -0.000044543 0.000145098 17 16 0.000597718 0.000000000 0.000173617 18 8 -0.000843029 -0.000000004 -0.001608462 19 8 0.002302590 -0.000000003 -0.000101290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302590 RMS 0.000519820 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030498 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43169 # 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 -0.714282 0.711300 -0.286963 2 6 0 -0.714282 -0.711301 -0.286958 3 6 0 -1.906070 -1.411376 -0.130839 4 6 0 -3.101694 -0.697469 0.045522 5 6 0 -3.101694 0.697471 0.045517 6 6 0 -1.906069 1.411376 -0.130848 7 6 0 0.641827 1.330245 -0.365560 8 6 0 0.641826 -1.330248 -0.365551 9 1 0 -1.912607 -2.499623 -0.127853 10 1 0 -4.034257 -1.241936 0.189900 11 1 0 -4.034256 1.241940 0.189892 12 1 0 -1.912606 2.499623 -0.127869 13 1 0 0.871925 1.699241 -1.384553 14 1 0 0.871924 -1.699252 -1.384541 15 1 0 0.731169 -2.228887 0.275166 16 1 0 0.731170 2.228889 0.275150 17 16 0 1.714289 0.000000 0.146313 18 8 0 2.926172 -0.000003 -0.641190 19 8 0 1.817298 0.000005 1.587824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452167 3.750115 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881336 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.167207 3.087310 4.354882 4.855820 4.340310 14 H 3.087310 2.167207 3.061355 4.340310 4.855820 15 H 3.324156 2.169880 2.790733 4.133862 4.827748 16 H 2.169880 3.324156 4.513468 4.827748 4.133862 17 S 2.567417 2.567417 3.895612 4.867270 4.867270 18 O 3.726168 3.726168 5.059940 6.106816 6.106816 19 O 3.229499 3.229499 4.336965 5.202082 5.202081 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660494 0.000000 9 H 3.911005 4.609721 2.819409 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819409 4.609721 4.999245 4.312963 13 H 3.061355 1.107903 3.204547 5.192627 5.932963 14 H 4.354882 3.204547 1.107903 3.158081 5.172873 15 H 4.513467 3.617449 1.107272 2.687987 4.867302 16 H 2.790733 1.107272 3.617449 5.432383 5.896032 17 S 3.895612 1.783743 1.783743 4.413349 5.881333 18 O 5.059940 2.657774 2.657774 5.470411 7.119036 19 O 4.336965 2.639504 2.639504 4.806649 6.143070 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172873 3.158081 0.000000 14 H 5.932963 5.192627 3.398493 0.000000 15 H 5.896031 5.432383 4.266693 1.747842 0.000000 16 H 4.867302 2.687987 1.747842 4.266694 4.457776 17 S 5.881333 4.413349 2.437324 2.437324 2.439481 18 O 7.119036 5.470411 2.767661 2.767661 3.259704 19 O 6.143069 4.806649 3.551923 3.551923 2.805478 16 17 18 19 16 H 0.000000 17 S 2.439481 0.000000 18 O 3.259704 1.445276 0.000000 19 O 2.805478 1.445186 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003948 0.6979421 0.6214373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205557258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975661190497E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000137079 0.000002166 0.000651116 2 6 -0.000137078 -0.000002162 0.000651121 3 6 -0.000241048 0.000031861 -0.000128442 4 6 -0.000354445 -0.000011342 -0.000998731 5 6 -0.000354445 0.000011336 -0.000998730 6 6 -0.000241049 -0.000031862 -0.000128444 7 6 -0.000142512 0.000097789 0.001106582 8 6 -0.000142512 -0.000097781 0.001106582 9 1 -0.000019697 0.000002733 -0.000011842 10 1 -0.000026798 0.000003844 -0.000144841 11 1 -0.000026797 -0.000003845 -0.000144840 12 1 -0.000019697 -0.000002733 -0.000011843 13 1 -0.000023193 0.000069113 0.000131011 14 1 -0.000023193 -0.000069111 0.000131011 15 1 -0.000021115 0.000044748 0.000139983 16 1 -0.000021116 -0.000044747 0.000139984 17 16 0.000561557 0.000000000 0.000168200 18 8 -0.000840734 -0.000000004 -0.001537683 19 8 0.002210949 -0.000000003 -0.000120192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210949 RMS 0.000499881 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381959 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67600 # 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 -0.715496 0.711216 -0.280368 2 6 0 -0.715496 -0.711218 -0.280363 3 6 0 -1.908437 -1.411252 -0.132169 4 6 0 -3.105349 -0.697486 0.035385 5 6 0 -3.105349 0.697488 0.035380 6 6 0 -1.908436 1.411252 -0.132178 7 6 0 0.640291 1.331176 -0.354261 8 6 0 0.640290 -1.331178 -0.354252 9 1 0 -1.914939 -2.499507 -0.129306 10 1 0 -4.038977 -1.241968 0.172627 11 1 0 -4.038976 1.241972 0.172619 12 1 0 -1.914938 2.499507 -0.129322 13 1 0 0.869495 1.708398 -1.370565 14 1 0 0.869494 -1.708408 -1.370553 15 1 0 0.728687 -2.225133 0.293324 16 1 0 0.728688 2.225135 0.293308 17 16 0 1.716258 0.000000 0.146895 18 8 0 2.920026 -0.000003 -0.653145 19 8 0 1.834179 0.000005 1.587280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750500 4.277513 3.818796 8 C 2.452548 1.492638 2.559637 3.818796 4.277513 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.166817 3.091162 4.356920 4.854314 4.335667 14 H 3.091162 2.166817 3.055945 4.335667 4.854314 15 H 3.322189 2.169498 2.792467 4.135223 4.827844 16 H 2.169498 3.322189 4.512069 4.827844 4.135224 17 S 2.569399 2.569399 3.899733 4.873070 4.873070 18 O 3.723146 3.723146 5.057380 6.104564 6.104564 19 O 3.239563 3.239563 4.353771 5.224348 5.224347 6 7 8 9 10 6 C 0.000000 7 C 2.559637 0.000000 8 C 3.750500 2.662354 0.000000 9 H 3.910766 4.610199 2.818651 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818651 4.610199 4.999015 4.312929 13 H 3.055945 1.108019 3.213169 5.196178 5.931206 14 H 4.356920 3.213169 1.108019 3.149540 5.166436 15 H 4.512069 3.615870 1.107395 2.691218 4.869477 16 H 2.792466 1.107395 3.615870 5.430434 5.896270 17 S 3.899733 1.783505 1.783505 4.416946 5.887773 18 O 5.057380 2.656795 2.656795 5.467981 7.117029 19 O 4.353771 2.639501 2.639501 4.821837 6.167471 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166436 3.149540 0.000000 14 H 5.931206 5.196178 3.416807 0.000000 15 H 5.896270 5.430434 4.273292 1.747947 0.000000 16 H 4.869477 2.691218 1.747947 4.273292 4.450268 17 S 5.887773 4.416946 2.436867 2.436867 2.438843 18 O 7.117029 5.467981 2.763694 2.763694 3.263277 19 O 6.167471 4.821837 3.549376 3.549376 2.801370 16 17 18 19 16 H 0.000000 17 S 2.438843 0.000000 18 O 3.263277 1.445380 0.000000 19 O 2.801370 1.445203 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021527 0.6966701 0.6202035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483427683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978199445616E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000131381 0.000002636 0.000623178 2 6 -0.000131382 -0.000002631 0.000623172 3 6 -0.000225773 0.000031130 -0.000125596 4 6 -0.000327322 -0.000011245 -0.000959363 5 6 -0.000327323 0.000011239 -0.000959368 6 6 -0.000225773 -0.000031130 -0.000125597 7 6 -0.000136206 0.000093452 0.001070712 8 6 -0.000136206 -0.000093444 0.001070711 9 1 -0.000018419 0.000002674 -0.000011555 10 1 -0.000023801 0.000003812 -0.000138912 11 1 -0.000023801 -0.000003813 -0.000138914 12 1 -0.000018419 -0.000002674 -0.000011555 13 1 -0.000022120 0.000066381 0.000128397 14 1 -0.000022119 -0.000066381 0.000128398 15 1 -0.000020477 0.000044907 0.000134853 16 1 -0.000020477 -0.000044906 0.000134853 17 16 0.000526959 0.000000001 0.000162727 18 8 -0.000836803 -0.000000004 -0.001468370 19 8 0.002120842 -0.000000003 -0.000137771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120842 RMS 0.000480343 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757714 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92030 # 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 -0.716701 0.711134 -0.273803 2 6 0 -0.716701 -0.711135 -0.273798 3 6 0 -1.910739 -1.411130 -0.133520 4 6 0 -3.108867 -0.697503 0.025259 5 6 0 -3.108867 0.697504 0.025254 6 6 0 -1.910738 1.411130 -0.133529 7 6 0 0.638760 1.332095 -0.342893 8 6 0 0.638759 -1.332098 -0.342884 9 1 0 -1.917204 -2.499394 -0.130780 10 1 0 -4.043501 -1.241999 0.155395 11 1 0 -4.043500 1.242003 0.155387 12 1 0 -1.917203 2.499394 -0.130797 13 1 0 0.867110 1.717611 -1.356397 14 1 0 0.867109 -1.717621 -1.356385 15 1 0 0.726190 -2.221253 0.311603 16 1 0 0.726191 2.221255 0.311587 17 16 0 1.718168 0.000000 0.147480 18 8 0 2.913673 -0.000003 -0.665034 19 8 0 1.851022 0.000005 1.586583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492529 2.452925 3.750876 4.277793 3.818762 8 C 2.452925 1.492529 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910530 3.415343 2.165923 13 H 2.166440 3.095042 4.359001 4.852848 4.331047 14 H 3.095042 2.166440 3.050537 4.331047 4.852848 15 H 3.320170 2.169120 2.794249 4.136601 4.827918 16 H 2.169120 3.320170 4.510625 4.827918 4.136601 17 S 2.571338 2.571338 3.903744 4.878700 4.878700 18 O 3.719999 3.719999 5.054576 6.101967 6.101967 19 O 3.249607 3.249607 4.370458 5.246403 5.246403 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750876 2.664193 0.000000 9 H 3.910530 4.610668 2.817893 0.000000 10 H 3.416321 5.366360 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366360 4.312896 2.484002 12 H 1.088287 2.817893 4.610668 4.998788 4.312896 13 H 3.050537 1.108132 3.221813 5.199776 5.929494 14 H 4.359001 3.221813 1.108132 3.140968 5.160018 15 H 4.510625 3.614179 1.107517 2.694549 4.871682 16 H 2.794249 1.107517 3.614179 5.428421 5.896481 17 S 3.903744 1.783274 1.783274 4.420445 5.894018 18 O 5.054576 2.655841 2.655841 5.465323 7.114628 19 O 4.370458 2.639493 2.639493 4.836927 6.191629 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160018 3.140968 0.000000 14 H 5.929495 5.199776 3.435231 0.000000 15 H 5.896480 5.428420 4.279805 1.748052 0.000000 16 H 4.871682 2.694549 1.748052 4.279805 4.442508 17 S 5.894018 4.420444 2.436418 2.436418 2.438221 18 O 7.114628 5.465323 2.759819 2.759819 3.266934 19 O 6.191629 4.836926 3.546743 3.546743 2.797286 16 17 18 19 16 H 0.000000 17 S 2.438221 0.000000 18 O 3.266934 1.445480 0.000000 19 O 2.797286 1.445223 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038359 0.6954369 0.6190075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782378569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980639313574E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 -0.000125763 0.000003109 0.000595970 2 6 -0.000125762 -0.000003104 0.000595977 3 6 -0.000211073 0.000030412 -0.000122620 4 6 -0.000301513 -0.000011137 -0.000920772 5 6 -0.000301513 0.000011132 -0.000920770 6 6 -0.000211074 -0.000030412 -0.000122622 7 6 -0.000130013 0.000089147 0.001035008 8 6 -0.000130013 -0.000089140 0.001035008 9 1 -0.000017191 0.000002617 -0.000011255 10 1 -0.000020963 0.000003781 -0.000133117 11 1 -0.000020963 -0.000003782 -0.000133116 12 1 -0.000017191 -0.000002617 -0.000011256 13 1 -0.000021094 0.000063632 0.000125752 14 1 -0.000021095 -0.000063630 0.000125751 15 1 -0.000019835 0.000045019 0.000129711 16 1 -0.000019836 -0.000045018 0.000129713 17 16 0.000493893 -0.000000001 0.000157214 18 8 -0.000831302 -0.000000004 -0.001400539 19 8 0.002032298 -0.000000002 -0.000154036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032298 RMS 0.000461204 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159755 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16461 # 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 -0.717896 0.711053 -0.267268 2 6 0 -0.717896 -0.711054 -0.267263 3 6 0 -1.912975 -1.411011 -0.134892 4 6 0 -3.112247 -0.697520 0.015144 5 6 0 -3.112247 0.697521 0.015139 6 6 0 -1.912974 1.411011 -0.134901 7 6 0 0.637234 1.333003 -0.331458 8 6 0 0.637234 -1.333006 -0.331448 9 1 0 -1.919402 -2.499283 -0.132274 10 1 0 -4.047829 -1.242029 0.138205 11 1 0 -4.047828 1.242032 0.138197 12 1 0 -1.919401 2.499283 -0.132291 13 1 0 0.864770 1.726874 -1.342049 14 1 0 0.864769 -1.726884 -1.342037 15 1 0 0.723678 -2.217244 0.329997 16 1 0 0.723679 2.217246 0.329982 17 16 0 1.720019 0.000000 0.148066 18 8 0 2.907114 -0.000003 -0.676856 19 8 0 1.867825 0.000005 1.585733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410986 1.403508 0.000000 5 C 2.410986 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751242 4.278057 3.818714 8 C 2.453298 1.492421 2.558962 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.166074 3.098950 4.361126 4.851425 4.326452 14 H 3.098950 2.166074 3.045133 4.326452 4.851425 15 H 3.318099 2.168747 2.796082 4.137997 4.827972 16 H 2.168747 3.318099 4.509135 4.827972 4.137997 17 S 2.573232 2.573232 3.907642 4.884158 4.884158 18 O 3.716726 3.716726 5.051527 6.099025 6.099025 19 O 3.259625 3.259625 4.387023 5.268246 5.268246 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666010 0.000000 9 H 3.910300 4.611126 2.817136 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817136 4.611126 4.998566 4.312864 13 H 3.045133 1.108242 3.230473 5.203419 5.927830 14 H 4.361126 3.230473 1.108242 3.132369 5.153622 15 H 4.509135 3.612375 1.107637 2.697983 4.873921 16 H 2.796082 1.107637 3.612375 5.426343 5.896665 17 S 3.907641 1.783049 1.783049 4.423843 5.900068 18 O 5.051527 2.654912 2.654912 5.462437 7.111834 19 O 4.387022 2.639481 2.639481 4.851915 6.215541 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153622 3.132369 0.000000 14 H 5.927830 5.203419 3.453758 0.000000 15 H 5.896665 5.426343 4.286223 1.748158 0.000000 16 H 4.873921 2.697983 1.748158 4.286224 4.434489 17 S 5.900068 4.423843 2.435978 2.435978 2.437614 18 O 7.111834 5.462438 2.756040 2.756040 3.270673 19 O 6.215541 4.851914 3.544024 3.544024 2.793231 16 17 18 19 16 H 0.000000 17 S 2.437614 0.000000 18 O 3.270673 1.445576 0.000000 19 O 2.793231 1.445245 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054458 0.6942425 0.6178493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102429444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982982686527E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000120227 0.000003575 0.000569506 2 6 -0.000120227 -0.000003571 0.000569499 3 6 -0.000196949 0.000029709 -0.000119527 4 6 -0.000276977 -0.000011029 -0.000882943 5 6 -0.000276978 0.000011023 -0.000882948 6 6 -0.000196949 -0.000029709 -0.000119527 7 6 -0.000123935 0.000084884 0.000999491 8 6 -0.000123935 -0.000084877 0.000999490 9 1 -0.000016013 0.000002561 -0.000010946 10 1 -0.000018279 0.000003750 -0.000127451 11 1 -0.000018279 -0.000003751 -0.000127452 12 1 -0.000016013 -0.000002561 -0.000010946 13 1 -0.000020116 0.000060864 0.000123072 14 1 -0.000020115 -0.000060865 0.000123073 15 1 -0.000019192 0.000045083 0.000124567 16 1 -0.000019191 -0.000045082 0.000124565 17 16 0.000462317 0.000000001 0.000151678 18 8 -0.000824284 -0.000000004 -0.001334199 19 8 0.001945344 -0.000000003 -0.000169002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945344 RMS 0.000442461 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 49 Maximum DWI gradient std dev = 0.008587365 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40891 # 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 -0.719079 0.710973 -0.260762 2 6 0 -0.719079 -0.710974 -0.260757 3 6 0 -1.915145 -1.410894 -0.136284 4 6 0 -3.115491 -0.697537 0.005041 5 6 0 -3.115491 0.697539 0.005036 6 6 0 -1.915144 1.410894 -0.136294 7 6 0 0.635714 1.333899 -0.319955 8 6 0 0.635713 -1.333901 -0.319946 9 1 0 -1.921532 -2.499174 -0.133787 10 1 0 -4.051963 -1.242058 0.121058 11 1 0 -4.051962 1.242061 0.121050 12 1 0 -1.921530 2.499174 -0.133804 13 1 0 0.862474 1.736185 -1.327520 14 1 0 0.862473 -1.736195 -1.327508 15 1 0 0.721153 -2.213104 0.348503 16 1 0 0.721154 2.213106 0.348488 17 16 0 1.721811 0.000000 0.148653 18 8 0 2.900348 -0.000003 -0.688608 19 8 0 1.884584 0.000005 1.584728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453666 3.751600 4.278305 3.818653 8 C 2.453666 1.492315 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 H 2.165720 3.102883 4.363292 4.850044 4.321886 14 H 3.102883 2.165720 3.039736 4.321886 4.850044 15 H 3.315976 2.168378 2.797968 4.139414 4.828006 16 H 2.168378 3.315976 4.507599 4.828006 4.139414 17 S 2.575082 2.575082 3.911426 4.889445 4.889445 18 O 3.713327 3.713327 5.048232 6.095738 6.095738 19 O 3.269614 3.269614 4.403460 5.289871 5.289870 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751600 2.667800 0.000000 9 H 3.910074 4.611574 2.816384 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816384 4.611574 4.998348 4.312832 13 H 3.039736 1.108351 3.239145 5.207106 5.926213 14 H 4.363292 3.239145 1.108351 3.123746 5.147251 15 H 4.507599 3.610452 1.107755 2.701522 4.876197 16 H 2.797968 1.107755 3.610452 5.424201 5.896824 17 S 3.911426 1.782831 1.782831 4.427142 5.905924 18 O 5.048232 2.654010 2.654010 5.459323 7.108649 19 O 4.403460 2.639464 2.639464 4.866797 6.239203 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147251 3.123746 0.000000 14 H 5.926214 5.207106 3.472380 0.000000 15 H 5.896824 5.424201 4.292541 1.748264 0.000000 16 H 4.876197 2.701522 1.748264 4.292541 4.426210 17 S 5.905924 4.427142 2.435546 2.435546 2.437024 18 O 7.108649 5.459323 2.752361 2.752361 3.274493 19 O 6.239203 4.866796 3.541218 3.541218 2.789207 16 17 18 19 16 H 0.000000 17 S 2.437024 0.000000 18 O 3.274493 1.445669 0.000000 19 O 2.789207 1.445270 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069845 0.6930867 0.6167286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443621741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985231438007E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000114783 0.000004029 0.000543753 2 6 -0.000114783 -0.000004026 0.000543759 3 6 -0.000183388 0.000029022 -0.000116329 4 6 -0.000253686 -0.000010910 -0.000845890 5 6 -0.000253685 0.000010905 -0.000845886 6 6 -0.000183389 -0.000029023 -0.000116332 7 6 -0.000117999 0.000080715 0.000964177 8 6 -0.000117999 -0.000080709 0.000964178 9 1 -0.000014887 0.000002504 -0.000010626 10 1 -0.000015745 0.000003719 -0.000121915 11 1 -0.000015745 -0.000003720 -0.000121914 12 1 -0.000014887 -0.000002504 -0.000010627 13 1 -0.000019180 0.000058077 0.000120335 14 1 -0.000019181 -0.000058074 0.000120335 15 1 -0.000018543 0.000045096 0.000119431 16 1 -0.000018544 -0.000045096 0.000119434 17 16 0.000432200 -0.000000001 0.000146117 18 8 -0.000815791 -0.000000004 -0.001269377 19 8 0.001860016 -0.000000001 -0.000182622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860016 RMS 0.000424110 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039881 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65322 # 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 -0.720251 0.710894 -0.254285 2 6 0 -0.720251 -0.710895 -0.254281 3 6 0 -1.917247 -1.410779 -0.137696 4 6 0 -3.118598 -0.697554 -0.005050 5 6 0 -3.118597 0.697556 -0.005054 6 6 0 -1.917246 1.410779 -0.137705 7 6 0 0.634200 1.334780 -0.308389 8 6 0 0.634199 -1.334783 -0.308380 9 1 0 -1.923593 -2.499068 -0.135319 10 1 0 -4.055904 -1.242086 0.103952 11 1 0 -4.055903 1.242089 0.103944 12 1 0 -1.923591 2.499068 -0.135335 13 1 0 0.860222 1.745538 -1.312813 14 1 0 0.860221 -1.745548 -1.312801 15 1 0 0.718616 -2.208832 0.367114 16 1 0 0.718617 2.208834 0.367099 17 16 0 1.723544 0.000000 0.149241 18 8 0 2.893378 -0.000003 -0.700288 19 8 0 1.901297 0.000005 1.583567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430208 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558278 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.165378 3.106839 4.365498 4.848706 4.317349 14 H 3.106839 2.165378 3.034348 4.317349 4.848706 15 H 3.313800 2.168014 2.799910 4.140854 4.828023 16 H 2.168014 3.313800 4.506018 4.828023 4.140854 17 S 2.576884 2.576884 3.915098 4.894560 4.894560 18 O 3.709799 3.709799 5.044692 6.092109 6.092109 19 O 3.279570 3.279570 4.419767 5.311275 5.311275 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751948 2.669563 0.000000 9 H 3.909853 4.612011 2.815636 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815636 4.612011 4.998135 4.312801 13 H 3.034348 1.108457 3.247822 5.210834 5.924645 14 H 4.365498 3.247822 1.108457 3.115104 5.140909 15 H 4.506018 3.608410 1.107872 2.705169 4.878513 16 H 2.799910 1.107872 3.608410 5.421995 5.896961 17 S 3.915098 1.782620 1.782620 4.430340 5.911585 18 O 5.044692 2.653134 2.653134 5.455980 7.105075 19 O 4.419767 2.639443 2.639443 4.881569 6.262611 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140909 3.115104 0.000000 14 H 5.924645 5.210834 3.491086 0.000000 15 H 5.896961 5.421995 4.298750 1.748371 0.000000 16 H 4.878513 2.705169 1.748371 4.298750 4.417666 17 S 5.911585 4.430340 2.435125 2.435125 2.436450 18 O 7.105075 5.455980 2.748786 2.748786 3.278393 19 O 6.262611 4.881569 3.538325 3.538325 2.785221 16 17 18 19 16 H 0.000000 17 S 2.436450 0.000000 18 O 3.278393 1.445757 0.000000 19 O 2.785221 1.445298 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084533 0.6919694 0.6156453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805919214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987387419381E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000109446 0.000004501 0.000518710 2 6 -0.000109447 -0.000004497 0.000518704 3 6 -0.000170392 0.000028353 -0.000113031 4 6 -0.000231601 -0.000010789 -0.000809582 5 6 -0.000231602 0.000010783 -0.000809589 6 6 -0.000170392 -0.000028354 -0.000113031 7 6 -0.000112150 0.000076555 0.000929087 8 6 -0.000112150 -0.000076548 0.000929084 9 1 -0.000013808 0.000002451 -0.000010302 10 1 -0.000013354 0.000003689 -0.000116505 11 1 -0.000013354 -0.000003690 -0.000116507 12 1 -0.000013808 -0.000002451 -0.000010301 13 1 -0.000018291 0.000055288 0.000117591 14 1 -0.000018290 -0.000055289 0.000117592 15 1 -0.000017897 0.000045060 0.000114292 16 1 -0.000017896 -0.000045059 0.000114290 17 16 0.000403495 0.000000002 0.000140581 18 8 -0.000805917 -0.000000003 -0.001206042 19 8 0.001776300 -0.000000004 -0.000195040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776300 RMS 0.000406143 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533383 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89752 # 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 -0.721409 0.710817 -0.247837 2 6 0 -0.721410 -0.710818 -0.247832 3 6 0 -1.919282 -1.410668 -0.139126 4 6 0 -3.121568 -0.697572 -0.015128 5 6 0 -3.121568 0.697573 -0.015133 6 6 0 -1.919281 1.410668 -0.139136 7 6 0 0.632692 1.335647 -0.296759 8 6 0 0.632691 -1.335649 -0.296750 9 1 0 -1.925584 -2.498964 -0.136868 10 1 0 -4.059653 -1.242114 0.086889 11 1 0 -4.059652 1.242117 0.086881 12 1 0 -1.925583 2.498964 -0.136884 13 1 0 0.858012 1.754928 -1.297928 14 1 0 0.858011 -1.754938 -1.297916 15 1 0 0.716067 -2.204426 0.385825 16 1 0 0.716069 2.204429 0.385810 17 16 0 1.725217 0.000000 0.149830 18 8 0 2.886204 -0.000003 -0.711893 19 8 0 1.917960 0.000005 1.582249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752287 4.278757 3.818497 8 C 2.454385 1.492111 2.557936 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909637 3.415120 2.165690 13 H 2.165048 3.110817 4.367743 4.847411 4.312844 14 H 3.110817 2.165048 3.028972 4.312844 4.847411 15 H 3.311572 2.167655 2.801908 4.142321 4.828024 16 H 2.167655 3.311572 4.504392 4.828024 4.142321 17 S 2.578639 2.578639 3.918654 4.899505 4.899505 18 O 3.706142 3.706142 5.040905 6.088137 6.088137 19 O 3.289489 3.289489 4.435939 5.332455 5.332455 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752287 2.671296 0.000000 9 H 3.909637 4.612438 2.814895 0.000000 10 H 3.416069 5.367507 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367507 4.312770 2.484230 12 H 1.088317 2.814895 4.612438 4.997928 4.312770 13 H 3.028972 1.108560 3.256501 5.214602 5.923125 14 H 4.367743 3.256501 1.108560 3.106447 5.134597 15 H 4.504392 3.606244 1.107986 2.708927 4.880872 16 H 2.801908 1.107986 3.606244 5.419725 5.897077 17 S 3.918654 1.782416 1.782416 4.433438 5.917054 18 O 5.040905 2.652285 2.652285 5.452409 7.101113 19 O 4.435939 2.639418 2.639418 4.896227 6.285763 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134597 3.106447 0.000000 14 H 5.923125 5.214602 3.509867 0.000000 15 H 5.897077 5.419725 4.304842 1.748477 0.000000 16 H 4.880872 2.708927 1.748477 4.304842 4.408855 17 S 5.917054 4.433437 2.434712 2.434712 2.435893 18 O 7.101113 5.452409 2.745320 2.745320 3.282371 19 O 6.285763 4.896227 3.535345 3.535345 2.781276 16 17 18 19 16 H 0.000000 17 S 2.435893 0.000000 18 O 3.282371 1.445842 0.000000 19 O 2.781276 1.445328 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098540 0.6908904 0.6145992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189358045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989452449622E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000104213 0.000004958 0.000494343 2 6 -0.000104213 -0.000004955 0.000494350 3 6 -0.000157947 0.000027702 -0.000109641 4 6 -0.000210689 -0.000010665 -0.000774039 5 6 -0.000210689 0.000010660 -0.000774035 6 6 -0.000157947 -0.000027702 -0.000109644 7 6 -0.000106432 0.000072466 0.000894229 8 6 -0.000106432 -0.000072459 0.000894230 9 1 -0.000012777 0.000002399 -0.000009969 10 1 -0.000011102 0.000003660 -0.000111224 11 1 -0.000011101 -0.000003660 -0.000111223 12 1 -0.000012777 -0.000002399 -0.000009970 13 1 -0.000017442 0.000052497 0.000114820 14 1 -0.000017443 -0.000052494 0.000114819 15 1 -0.000017248 0.000044972 0.000109157 16 1 -0.000017249 -0.000044972 0.000109159 17 16 0.000376164 -0.000000002 0.000135062 18 8 -0.000794687 -0.000000003 -0.001144213 19 8 0.001694226 0.000000000 -0.000206210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694226 RMS 0.000388557 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 49 Maximum DWI gradient std dev = 0.010063827 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14183 # 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 -0.722555 0.710741 -0.241416 2 6 0 -0.722555 -0.710742 -0.241411 3 6 0 -1.921247 -1.410559 -0.140575 4 6 0 -3.124403 -0.697589 -0.025194 5 6 0 -3.124403 0.697591 -0.025198 6 6 0 -1.921246 1.410559 -0.140584 7 6 0 0.631191 1.336497 -0.285068 8 6 0 0.631190 -1.336500 -0.285059 9 1 0 -1.927506 -2.498862 -0.138433 10 1 0 -4.063210 -1.242140 0.069868 11 1 0 -4.063209 1.242143 0.069860 12 1 0 -1.927505 2.498863 -0.138450 13 1 0 0.855845 1.764352 -1.282865 14 1 0 0.855844 -1.764361 -1.282853 15 1 0 0.713509 -2.199885 0.404632 16 1 0 0.713510 2.199888 0.404616 17 16 0 1.726832 0.000000 0.150420 18 8 0 2.878826 -0.000003 -0.723422 19 8 0 1.934570 0.000005 1.580773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818405 8 C 2.454735 1.492013 2.557596 3.818405 4.278963 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.164730 3.114813 4.370026 4.846160 4.308372 14 H 3.114813 2.164730 3.023609 4.308372 4.846160 15 H 3.309290 2.167302 2.803966 4.143816 4.828010 16 H 2.167302 3.309290 4.502722 4.828010 4.143816 17 S 2.580345 2.580345 3.922096 4.904279 4.904279 18 O 3.702355 3.702355 5.036872 6.083823 6.083823 19 O 3.299368 3.299368 4.451972 5.353408 5.353408 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752617 2.672997 0.000000 9 H 3.909427 4.612853 2.814163 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484283 12 H 1.088324 2.814163 4.612853 4.997725 4.312741 13 H 3.023609 1.108660 3.265175 5.218406 5.921654 14 H 4.370026 3.265175 1.108660 3.097778 5.128319 15 H 4.502722 3.603951 1.108099 2.712797 4.883276 16 H 2.803966 1.108099 3.603951 5.417391 5.897174 17 S 3.922096 1.782219 1.782219 4.436433 5.922329 18 O 5.036872 2.651463 2.651463 5.448609 7.096765 19 O 4.451972 2.639389 2.639389 4.910768 6.308655 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128319 3.097778 0.000000 14 H 5.921654 5.218406 3.528713 0.000000 15 H 5.897174 5.417391 4.310810 1.748583 0.000000 16 H 4.883276 2.712797 1.748583 4.310810 4.399773 17 S 5.922329 4.436433 2.434309 2.434309 2.435353 18 O 7.096766 5.448609 2.741967 2.741966 3.286424 19 O 6.308655 4.910768 3.532279 3.532279 2.777376 16 17 18 19 16 H 0.000000 17 S 2.435353 0.000000 18 O 3.286424 1.445922 0.000000 19 O 2.777376 1.445360 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111884 0.6898497 0.6135903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593944583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991428337371E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000099095 0.000005412 0.000470663 2 6 -0.000099095 -0.000005408 0.000470658 3 6 -0.000146048 0.000027068 -0.000106173 4 6 -0.000190917 -0.000010536 -0.000739230 5 6 -0.000190917 0.000010530 -0.000739236 6 6 -0.000146048 -0.000027068 -0.000106173 7 6 -0.000100838 0.000068451 0.000859621 8 6 -0.000100838 -0.000068445 0.000859619 9 1 -0.000011793 0.000002349 -0.000009632 10 1 -0.000008983 0.000003631 -0.000106064 11 1 -0.000008984 -0.000003632 -0.000106066 12 1 -0.000011793 -0.000002349 -0.000009631 13 1 -0.000016636 0.000049700 0.000112017 14 1 -0.000016635 -0.000049701 0.000112018 15 1 -0.000016601 0.000044834 0.000104039 16 1 -0.000016600 -0.000044832 0.000104037 17 16 0.000350187 0.000000003 0.000129579 18 8 -0.000782163 -0.000000003 -0.001083885 19 8 0.001613797 -0.000000005 -0.000216161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613797 RMS 0.000371344 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634871 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38613 # 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 -0.723686 0.710667 -0.235022 2 6 0 -0.723686 -0.710668 -0.235018 3 6 0 -1.923143 -1.410453 -0.142041 4 6 0 -3.127102 -0.697607 -0.035246 5 6 0 -3.127101 0.697608 -0.035251 6 6 0 -1.923143 1.410453 -0.142050 7 6 0 0.629696 1.337330 -0.273317 8 6 0 0.629696 -1.337332 -0.273308 9 1 0 -1.929358 -2.498764 -0.140015 10 1 0 -4.066578 -1.242165 0.052889 11 1 0 -4.066577 1.242168 0.052880 12 1 0 -1.929357 2.498764 -0.140032 13 1 0 0.853719 1.773804 -1.267625 14 1 0 0.853718 -1.773813 -1.267613 15 1 0 0.710941 -2.195208 0.423527 16 1 0 0.710942 2.195210 0.423512 17 16 0 1.728387 0.000000 0.151009 18 8 0 2.871246 -0.000003 -0.734871 19 8 0 1.951124 0.000005 1.579139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882187 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.164425 3.118827 4.372344 4.844952 4.303937 14 H 3.118828 2.164425 3.018262 4.303937 4.844952 15 H 3.306954 2.166955 2.806084 4.145341 4.827984 16 H 2.166955 3.306954 4.501007 4.827984 4.145341 17 S 2.582001 2.582001 3.925421 4.908881 4.908881 18 O 3.698437 3.698437 5.032593 6.079170 6.079170 19 O 3.309203 3.309203 4.467863 5.374130 5.374130 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674663 0.000000 9 H 3.909222 4.613258 2.813440 0.000000 10 H 3.415948 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813440 4.613258 4.997528 4.312712 13 H 3.018262 1.108758 3.273839 5.222246 5.920232 14 H 4.372344 3.273839 1.108758 3.089101 5.122078 15 H 4.501007 3.601530 1.108210 2.716782 4.885729 16 H 2.806084 1.108210 3.601530 5.414992 5.897254 17 S 3.925421 1.782029 1.782029 4.439326 5.927413 18 O 5.032593 2.650668 2.650668 5.444581 7.092033 19 O 4.467862 2.639356 2.639356 4.925188 6.331284 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122078 3.089101 0.000000 14 H 5.920232 5.222246 3.547617 0.000000 15 H 5.897254 5.414992 4.316646 1.748689 0.000000 16 H 4.885729 2.716782 1.748689 4.316646 4.390418 17 S 5.927413 4.439326 2.433916 2.433916 2.434831 18 O 7.092033 5.444581 2.738729 2.738729 3.290551 19 O 6.331284 4.925188 3.529125 3.529125 2.773527 16 17 18 19 16 H 0.000000 17 S 2.434831 0.000000 18 O 3.290551 1.445998 0.000000 19 O 2.773527 1.445394 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124580 0.6888471 0.6126183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019680529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316851663E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000094107 0.000005880 0.000447628 2 6 -0.000094106 -0.000005877 0.000447638 3 6 -0.000134667 0.000026453 -0.000102632 4 6 -0.000172260 -0.000010383 -0.000705165 5 6 -0.000172260 0.000010379 -0.000705157 6 6 -0.000134668 -0.000026454 -0.000102635 7 6 -0.000095361 0.000064507 0.000825271 8 6 -0.000095361 -0.000064502 0.000825273 9 1 -0.000010856 0.000002300 -0.000009288 10 1 -0.000006994 0.000003603 -0.000101031 11 1 -0.000006993 -0.000003604 -0.000101028 12 1 -0.000010856 -0.000002300 -0.000009289 13 1 -0.000015868 0.000046910 0.000109188 14 1 -0.000015869 -0.000046906 0.000109187 15 1 -0.000015953 0.000044640 0.000098933 16 1 -0.000015954 -0.000044641 0.000098937 17 16 0.000325529 -0.000000003 0.000124135 18 8 -0.000768412 -0.000000003 -0.001025035 19 8 0.001535016 0.000000001 -0.000224931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535016 RMS 0.000354499 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011252091 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63044 # 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 -0.724802 0.710594 -0.228655 2 6 0 -0.724802 -0.710596 -0.228650 3 6 0 -1.924970 -1.410350 -0.143523 4 6 0 -3.129665 -0.697624 -0.045285 5 6 0 -3.129664 0.697626 -0.045290 6 6 0 -1.924969 1.410350 -0.143533 7 6 0 0.628209 1.338145 -0.261508 8 6 0 0.628208 -1.338147 -0.261498 9 1 0 -1.931139 -2.498668 -0.141611 10 1 0 -4.069757 -1.242189 0.035951 11 1 0 -4.069756 1.242192 0.035943 12 1 0 -1.931138 2.498668 -0.141628 13 1 0 0.851633 1.783279 -1.252210 14 1 0 0.851632 -1.783288 -1.252198 15 1 0 0.708365 -2.190392 0.442506 16 1 0 0.708366 2.190395 0.442491 17 16 0 1.729884 0.000000 0.151598 18 8 0 2.863466 -0.000003 -0.746238 19 8 0 1.967618 0.000005 1.577344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820700 2.429917 1.403182 7 C 1.491824 2.455414 3.753247 4.279337 3.818197 8 C 2.455414 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882281 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.164132 3.122857 4.374697 4.843788 4.299539 14 H 3.122857 2.164132 3.012932 4.299539 4.843788 15 H 3.304565 2.166615 2.808264 4.146899 4.827946 16 H 2.166615 3.304565 4.499248 4.827946 4.146899 17 S 2.583606 2.583606 3.928630 4.913314 4.913314 18 O 3.694388 3.694388 5.028067 6.074177 6.074177 19 O 3.318991 3.318991 4.483606 5.394618 5.394618 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676291 0.000000 9 H 3.909023 4.613650 2.812729 0.000000 10 H 3.415888 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484382 12 H 1.088337 2.812729 4.613650 4.997336 4.312684 13 H 3.012932 1.108853 3.282488 5.226119 5.918860 14 H 4.374697 3.282488 1.108853 3.080420 5.115876 15 H 4.499248 3.598976 1.108318 2.720884 4.888233 16 H 2.808264 1.108318 3.598976 5.412529 5.897319 17 S 3.928630 1.781846 1.781846 4.442117 5.932304 18 O 5.028067 2.649901 2.649901 5.440325 7.086919 19 O 4.483606 2.639320 2.639320 4.939482 6.353648 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115876 3.080420 0.000000 14 H 5.918860 5.226119 3.566567 0.000000 15 H 5.897319 5.412529 4.322343 1.748794 0.000000 16 H 4.888233 2.720884 1.748794 4.322343 4.380787 17 S 5.932304 4.442117 2.433534 2.433534 2.434326 18 O 7.086919 5.440325 2.735612 2.735612 3.294749 19 O 6.353648 4.939482 3.525886 3.525886 2.769732 16 17 18 19 16 H 0.000000 17 S 2.434326 0.000000 18 O 3.294749 1.446070 0.000000 19 O 2.769732 1.445431 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136647 0.6878825 0.6116831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466571837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995119728194E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000089217 0.000006289 0.000425247 2 6 -0.000089218 -0.000006284 0.000425232 3 6 -0.000123873 0.000025860 -0.000099019 4 6 -0.000154647 -0.000010282 -0.000671816 5 6 -0.000154648 0.000010277 -0.000671828 6 6 -0.000123872 -0.000025860 -0.000099015 7 6 -0.000090017 0.000060667 0.000791198 8 6 -0.000090017 -0.000060660 0.000791195 9 1 -0.000009964 0.000002252 -0.000008942 10 1 -0.000005130 0.000003576 -0.000096109 11 1 -0.000005130 -0.000003577 -0.000096112 12 1 -0.000009964 -0.000002252 -0.000008941 13 1 -0.000015138 0.000044116 0.000106325 14 1 -0.000015136 -0.000044120 0.000106327 15 1 -0.000015307 0.000044393 0.000093856 16 1 -0.000015305 -0.000044391 0.000093852 17 16 0.000302180 0.000000004 0.000118717 18 8 -0.000753479 -0.000000002 -0.000967665 19 8 0.001457882 -0.000000006 -0.000232502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457882 RMS 0.000338015 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 49 Maximum DWI gradient std dev = 0.011916645 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87474 # 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 -0.725903 0.710524 -0.222314 2 6 0 -0.725903 -0.710525 -0.222309 3 6 0 -1.926725 -1.410250 -0.145021 4 6 0 -3.132092 -0.697641 -0.055310 5 6 0 -3.132092 0.697643 -0.055315 6 6 0 -1.926724 1.410250 -0.145031 7 6 0 0.626730 1.338939 -0.249642 8 6 0 0.626729 -1.338941 -0.249633 9 1 0 -1.932849 -2.498575 -0.143222 10 1 0 -4.072747 -1.242213 0.019054 11 1 0 -4.072747 1.242215 0.019046 12 1 0 -1.932848 2.498575 -0.143239 13 1 0 0.849588 1.792772 -1.236622 14 1 0 0.849587 -1.792781 -1.236609 15 1 0 0.705783 -2.185438 0.461563 16 1 0 0.705784 2.185441 0.461547 17 16 0 1.731321 0.000000 0.152187 18 8 0 2.855485 -0.000003 -0.757522 19 8 0 1.984051 0.000005 1.575390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 C 1.491733 2.455742 3.753547 4.279506 3.818084 8 C 2.455742 1.491733 2.556591 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165473 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908830 3.414926 2.165473 13 H 2.163851 3.126899 4.377083 4.842668 4.295180 14 H 3.126899 2.163851 3.007624 4.295180 4.842668 15 H 3.302121 2.166281 2.810508 4.148491 4.827898 16 H 2.166281 3.302121 4.497446 4.827898 4.148492 17 S 2.585158 2.585158 3.931722 4.917575 4.917575 18 O 3.690208 3.690208 5.023294 6.068845 6.068845 19 O 3.328727 3.328727 4.499200 5.414870 5.414870 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677880 0.000000 9 H 3.908830 4.614031 2.812030 0.000000 10 H 3.415831 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812030 4.614031 4.997150 4.312656 13 H 3.007624 1.108945 3.291116 5.230023 5.917537 14 H 4.377083 3.291116 1.108945 3.071741 5.109716 15 H 4.497446 3.596289 1.108424 2.725105 4.890791 16 H 2.810508 1.108424 3.596289 5.410003 5.897370 17 S 3.931722 1.781669 1.781669 4.444804 5.937005 18 O 5.023294 2.649162 2.649162 5.435841 7.081423 19 O 4.499200 2.639282 2.639282 4.953648 6.375742 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109716 3.071741 0.000000 14 H 5.917537 5.230023 3.585554 0.000000 15 H 5.897370 5.410003 4.327894 1.748899 0.000000 16 H 4.890791 2.725105 1.748899 4.327894 4.370878 17 S 5.937005 4.444804 2.433161 2.433161 2.433840 18 O 7.081423 5.435841 2.732618 2.732618 3.299016 19 O 6.375742 4.953648 3.522560 3.522560 2.765997 16 17 18 19 16 H 0.000000 17 S 2.433840 0.000000 18 O 3.299016 1.446138 0.000000 19 O 2.765997 1.445469 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148099 0.6869558 0.6107846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934618841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996838666072E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000084451 0.000006685 0.000403452 2 6 -0.000084451 -0.000006683 0.000403463 3 6 -0.000113590 0.000025285 -0.000095342 4 6 -0.000138071 -0.000010178 -0.000639197 5 6 -0.000138069 0.000010174 -0.000639188 6 6 -0.000113591 -0.000025287 -0.000095346 7 6 -0.000084795 0.000056923 0.000757400 8 6 -0.000084795 -0.000056919 0.000757403 9 1 -0.000009118 0.000002206 -0.000008591 10 1 -0.000003387 0.000003550 -0.000091311 11 1 -0.000003386 -0.000003550 -0.000091309 12 1 -0.000009118 -0.000002206 -0.000008593 13 1 -0.000014466 0.000041335 0.000103438 14 1 -0.000014468 -0.000041331 0.000103437 15 1 -0.000014661 0.000044089 0.000088798 16 1 -0.000014662 -0.000044089 0.000088802 17 16 0.000280077 -0.000000004 0.000113326 18 8 -0.000737392 -0.000000002 -0.000911773 19 8 0.001382395 0.000000001 -0.000238868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382395 RMS 0.000321881 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 49 Maximum DWI gradient std dev = 0.012634237 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11904 # 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 -0.726987 0.710455 -0.215998 2 6 0 -0.726988 -0.710456 -0.215993 3 6 0 -1.928409 -1.410153 -0.146535 4 6 0 -3.134385 -0.697659 -0.065322 5 6 0 -3.134385 0.697660 -0.065326 6 6 0 -1.928409 1.410153 -0.146544 7 6 0 0.625258 1.339713 -0.237722 8 6 0 0.625258 -1.339715 -0.237713 9 1 0 -1.934487 -2.498485 -0.144846 10 1 0 -4.075551 -1.242235 0.002199 11 1 0 -4.075551 1.242238 0.002191 12 1 0 -1.934486 2.498485 -0.144863 13 1 0 0.847581 1.802279 -1.220860 14 1 0 0.847580 -1.802288 -1.220848 15 1 0 0.703195 -2.180344 0.480691 16 1 0 0.703196 2.180346 0.480676 17 16 0 1.732699 0.000000 0.152775 18 8 0 2.847305 -0.000003 -0.768720 19 8 0 2.000417 0.000005 1.573275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.163584 3.130953 4.379500 4.841592 4.290862 14 H 3.130953 2.163584 3.002339 4.290862 4.841592 15 H 3.299623 2.165954 2.812818 4.150121 4.827842 16 H 2.165954 3.299623 4.495601 4.827842 4.150121 17 S 2.586657 2.586657 3.934696 4.921667 4.921667 18 O 3.685894 3.685894 5.018275 6.063176 6.063176 19 O 3.338409 3.338409 4.514640 5.434881 5.434881 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753838 2.679428 0.000000 9 H 3.908643 4.614400 2.811346 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811346 4.614400 4.996970 4.312630 13 H 3.002339 1.109033 3.299717 5.233955 5.916264 14 H 4.379500 3.299717 1.109033 3.063065 5.103599 15 H 4.495601 3.593465 1.108528 2.729446 4.893405 16 H 2.812818 1.108528 3.593465 5.407413 5.897409 17 S 3.934696 1.781500 1.781500 4.447388 5.941514 18 O 5.018275 2.648450 2.648450 5.431129 7.075549 19 O 4.514639 2.639241 2.639241 4.967682 6.397565 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103599 3.063066 0.000000 14 H 5.916264 5.233955 3.604567 0.000000 15 H 5.897409 5.407413 4.333290 1.749002 0.000000 16 H 4.893405 2.729446 1.749002 4.333290 4.360690 17 S 5.941514 4.447388 2.432800 2.432800 2.433373 18 O 7.075549 5.431129 2.729752 2.729752 3.303349 19 O 6.397565 4.967682 3.519150 3.519150 2.762326 16 17 18 19 16 H 0.000000 17 S 2.433373 0.000000 18 O 3.303349 1.446202 0.000000 19 O 2.762326 1.445509 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158952 0.6860669 0.6099227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423824144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998475325208E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000079857 0.000007155 0.000382301 2 6 -0.000079857 -0.000007151 0.000382288 3 6 -0.000103753 0.000024732 -0.000091631 4 6 -0.000122541 -0.000010004 -0.000607246 5 6 -0.000122543 0.000009999 -0.000607256 6 6 -0.000103752 -0.000024732 -0.000091626 7 6 -0.000079688 0.000053252 0.000723893 8 6 -0.000079689 -0.000053245 0.000723890 9 1 -0.000008317 0.000002163 -0.000008241 10 1 -0.000001758 0.000003524 -0.000086625 11 1 -0.000001758 -0.000003525 -0.000086627 12 1 -0.000008316 -0.000002163 -0.000008238 13 1 -0.000013810 0.000038567 0.000100520 14 1 -0.000013808 -0.000038571 0.000100523 15 1 -0.000014019 0.000043731 0.000083773 16 1 -0.000014017 -0.000043728 0.000083769 17 16 0.000259133 0.000000004 0.000107987 18 8 -0.000720196 -0.000000003 -0.000857331 19 8 0.001308548 -0.000000004 -0.000244125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308548 RMS 0.000306090 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013415535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36335 # 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 -0.728055 0.710389 -0.209706 2 6 0 -0.728056 -0.710390 -0.209701 3 6 0 -1.930022 -1.410060 -0.148062 4 6 0 -3.136543 -0.697675 -0.075319 5 6 0 -3.136543 0.697677 -0.075324 6 6 0 -1.930021 1.410060 -0.148072 7 6 0 0.623795 1.340465 -0.225750 8 6 0 0.623794 -1.340467 -0.225740 9 1 0 -1.936054 -2.498398 -0.146483 10 1 0 -4.078169 -1.242257 -0.014616 11 1 0 -4.078169 1.242259 -0.014624 12 1 0 -1.936052 2.498398 -0.146500 13 1 0 0.845613 1.811794 -1.204928 14 1 0 0.845612 -1.811803 -1.204915 15 1 0 0.700603 -2.175109 0.499885 16 1 0 0.700604 2.175112 0.499869 17 16 0 1.734018 0.000000 0.153361 18 8 0 2.838927 -0.000004 -0.779830 19 8 0 2.016716 0.000005 1.570999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456371 3.754118 4.279812 3.817846 8 C 2.456372 1.491560 2.555945 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165373 13 H 2.163329 3.135015 4.381946 4.840560 4.286587 14 H 3.135015 2.163329 2.997078 4.286587 4.840560 15 H 3.297071 2.165636 2.815195 4.151790 4.827779 16 H 2.165636 3.297071 4.493714 4.827779 4.151790 17 S 2.588102 2.588102 3.937552 4.925588 4.925588 18 O 3.681448 3.681448 5.013009 6.057172 6.057172 19 O 3.348032 3.348032 4.529922 5.454649 5.454649 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754118 2.680931 0.000000 9 H 3.908463 4.614756 2.810678 0.000000 10 H 3.415719 5.368752 4.707726 2.486753 0.000000 11 H 2.158820 4.707726 5.368752 4.312605 2.484516 12 H 1.088356 2.810678 4.614756 4.996796 4.312605 13 H 2.997078 1.109119 3.308286 5.237912 5.915040 14 H 4.381946 3.308286 1.109119 3.054399 5.097530 15 H 4.493713 3.590501 1.108629 2.733910 4.896078 16 H 2.815195 1.108629 3.590501 5.404760 5.897438 17 S 3.937552 1.781338 1.781338 4.449868 5.945834 18 O 5.013009 2.647767 2.647767 5.426191 7.069298 19 O 4.529922 2.639198 2.639198 4.981580 6.419113 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097530 3.054399 0.000000 14 H 5.915040 5.237912 3.623596 0.000000 15 H 5.897438 5.404760 4.338525 1.749103 0.000000 16 H 4.896079 2.733910 1.749103 4.338526 4.350221 17 S 5.945834 4.449868 2.432449 2.432449 2.432925 18 O 7.069298 5.426191 2.727017 2.727017 3.307746 19 O 6.419113 4.981580 3.515655 3.515655 2.758724 16 17 18 19 16 H 0.000000 17 S 2.432925 0.000000 18 O 3.307746 1.446261 0.000000 19 O 2.758724 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169224 0.6852156 0.6090972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934176885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003132285 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075356 0.000007506 0.000361695 2 6 -0.000075356 -0.000007504 0.000361707 3 6 -0.000094522 0.000024199 -0.000087840 4 6 -0.000107934 -0.000009924 -0.000576003 5 6 -0.000107933 0.000009921 -0.000575992 6 6 -0.000094524 -0.000024200 -0.000087846 7 6 -0.000074718 0.000049718 0.000690666 8 6 -0.000074718 -0.000049715 0.000690669 9 1 -0.000007557 0.000002121 -0.000007883 10 1 -0.000000243 0.000003498 -0.000082059 11 1 -0.000000243 -0.000003499 -0.000082056 12 1 -0.000007557 -0.000002121 -0.000007885 13 1 -0.000013178 0.000035814 0.000097574 14 1 -0.000013180 -0.000035809 0.000097573 15 1 -0.000013377 0.000043313 0.000078775 16 1 -0.000013378 -0.000043314 0.000078780 17 16 0.000239410 -0.000000004 0.000102732 18 8 -0.000701950 -0.000000002 -0.000804338 19 8 0.001236314 0.000000002 -0.000248269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236314 RMS 0.000290634 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014258331 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60765 # 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 -0.729106 0.710324 -0.203437 2 6 0 -0.729106 -0.710325 -0.203432 3 6 0 -1.931562 -1.409970 -0.149604 4 6 0 -3.138567 -0.697692 -0.085302 5 6 0 -3.138567 0.697693 -0.085307 6 6 0 -1.931561 1.409970 -0.149613 7 6 0 0.622340 1.341193 -0.213726 8 6 0 0.622340 -1.341195 -0.213717 9 1 0 -1.937547 -2.498314 -0.148131 10 1 0 -4.080602 -1.242277 -0.031391 11 1 0 -4.080602 1.242279 -0.031400 12 1 0 -1.937546 2.498314 -0.148148 13 1 0 0.843681 1.821311 -1.188827 14 1 0 0.843680 -1.821320 -1.188814 15 1 0 0.698007 -2.169733 0.519137 16 1 0 0.698009 2.169736 0.519123 17 16 0 1.735278 0.000000 0.153947 18 8 0 2.830353 -0.000004 -0.790850 19 8 0 2.032942 0.000005 1.568561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491478 2.456673 3.754388 4.279950 3.817723 8 C 2.456673 1.491478 2.555632 3.817723 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908289 3.414800 2.165326 13 H 2.163087 3.139083 4.384420 4.839571 4.282356 14 H 3.139083 2.163087 2.991845 4.282356 4.839571 15 H 3.294464 2.165325 2.817639 4.153499 4.827710 16 H 2.165325 3.294464 4.491785 4.827710 4.153499 17 S 2.589492 2.589492 3.940288 4.929339 4.929339 18 O 3.676869 3.676869 5.007498 6.050832 6.050832 19 O 3.357594 3.357594 4.545043 5.474171 5.474171 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754388 2.682388 0.000000 9 H 3.908289 4.615100 2.810026 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810026 4.615100 4.996628 4.312580 13 H 2.991845 1.109201 3.316817 5.241893 5.913865 14 H 4.384420 3.316817 1.109201 3.045746 5.091510 15 H 4.491785 3.587397 1.108727 2.738496 4.898813 16 H 2.817639 1.108727 3.587397 5.402044 5.897459 17 S 3.940288 1.781183 1.781183 4.452243 5.949964 18 O 5.007498 2.647112 2.647112 5.421026 7.062671 19 O 4.545043 2.639153 2.639153 4.995340 6.440384 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091510 3.045746 0.000000 14 H 5.913865 5.241893 3.642631 0.000000 15 H 5.897459 5.402044 4.343593 1.749203 0.000000 16 H 4.898813 2.738496 1.749203 4.343593 4.339469 17 S 5.949964 4.452243 2.432110 2.432110 2.432496 18 O 7.062671 5.421026 2.724415 2.724415 3.312203 19 O 6.440383 4.995340 3.512077 3.512077 2.755196 16 17 18 19 16 H 0.000000 17 S 2.432496 0.000000 18 O 3.312203 1.446316 0.000000 19 O 2.755196 1.445593 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178929 0.6844019 0.6083081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465679745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150823160 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 -0.000071016 0.000007920 0.000341688 2 6 -0.000071016 -0.000007918 0.000341685 3 6 -0.000085723 0.000023689 -0.000084038 4 6 -0.000094307 -0.000009782 -0.000545406 5 6 -0.000094308 0.000009778 -0.000545412 6 6 -0.000085722 -0.000023689 -0.000084036 7 6 -0.000069860 0.000046275 0.000657737 8 6 -0.000069861 -0.000046270 0.000657736 9 1 -0.000006841 0.000002080 -0.000007528 10 1 0.000001169 0.000003475 -0.000077589 11 1 0.000001168 -0.000003475 -0.000077590 12 1 -0.000006841 -0.000002080 -0.000007528 13 1 -0.000012584 0.000033076 0.000094599 14 1 -0.000012583 -0.000033077 0.000094599 15 1 -0.000012740 0.000042840 0.000073819 16 1 -0.000012740 -0.000042839 0.000073817 17 16 0.000220760 0.000000005 0.000097532 18 8 -0.000682652 -0.000000003 -0.000752780 19 8 0.001165696 -0.000000004 -0.000251303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165696 RMS 0.000275502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015175448 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85196 # 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 -0.730138 0.710262 -0.197191 2 6 0 -0.730138 -0.710263 -0.197186 3 6 0 -1.933029 -1.409883 -0.151157 4 6 0 -3.140456 -0.697708 -0.095271 5 6 0 -3.140456 0.697709 -0.095276 6 6 0 -1.933028 1.409883 -0.151167 7 6 0 0.620895 1.341898 -0.201654 8 6 0 0.620894 -1.341899 -0.201645 9 1 0 -1.938969 -2.498234 -0.149790 10 1 0 -4.082851 -1.242297 -0.048127 11 1 0 -4.082850 1.242299 -0.048136 12 1 0 -1.938967 2.498234 -0.149807 13 1 0 0.841786 1.830827 -1.172558 14 1 0 0.841785 -1.830835 -1.172546 15 1 0 0.695411 -2.164216 0.538444 16 1 0 0.695412 2.164219 0.538429 17 16 0 1.736479 0.000000 0.154530 18 8 0 2.821584 -0.000004 -0.801778 19 8 0 2.049095 0.000005 1.565961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491400 2.456964 3.754647 4.280078 3.817598 8 C 2.456964 1.491400 2.555327 3.817598 4.280078 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.162857 3.143156 4.386919 4.838625 4.278170 14 H 3.143156 2.162857 2.986642 4.278171 4.838625 15 H 3.291803 2.165022 2.820153 4.155251 4.827638 16 H 2.165022 3.291803 4.489815 4.827638 4.155251 17 S 2.590826 2.590826 3.942906 4.932920 4.932920 18 O 3.672156 3.672156 5.001741 6.044160 6.044160 19 O 3.367091 3.367091 4.559999 5.493445 5.493445 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754647 2.683797 0.000000 9 H 3.908121 4.615430 2.809394 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809394 4.615430 4.996467 4.312557 13 H 2.986642 1.109279 3.325306 5.245895 5.912739 14 H 4.386919 3.325306 1.109279 3.037111 5.085542 15 H 4.489815 3.584149 1.108823 2.743208 4.901610 16 H 2.820153 1.108823 3.584150 5.399266 5.897474 17 S 3.942906 1.781035 1.781035 4.454514 5.953904 18 O 5.001741 2.646484 2.646484 5.415635 7.055671 19 O 4.559999 2.639108 2.639108 5.008957 6.461374 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085542 3.037111 0.000000 14 H 5.912739 5.245895 3.661662 0.000000 15 H 5.897474 5.399266 4.348485 1.749301 0.000000 16 H 4.901610 2.743208 1.749301 4.348485 4.328435 17 S 5.953904 4.454514 2.431782 2.431782 2.432086 18 O 7.055671 5.415635 2.721951 2.721951 3.316718 19 O 6.461374 5.008957 3.508417 3.508417 2.751745 16 17 18 19 16 H 0.000000 17 S 2.432086 0.000000 18 O 3.316718 1.446367 0.000000 19 O 2.751745 1.445636 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188083 0.6836255 0.6075551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018327339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290757620 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 -0.000066807 0.000008300 0.000322210 2 6 -0.000066808 -0.000008298 0.000322214 3 6 -0.000077426 0.000023199 -0.000080194 4 6 -0.000081585 -0.000009659 -0.000515475 5 6 -0.000081584 0.000009656 -0.000515469 6 6 -0.000077427 -0.000023199 -0.000080198 7 6 -0.000065131 0.000042958 0.000625099 8 6 -0.000065130 -0.000042954 0.000625099 9 1 -0.000006166 0.000002041 -0.000007168 10 1 0.000002475 0.000003452 -0.000073225 11 1 0.000002476 -0.000003452 -0.000073223 12 1 -0.000006166 -0.000002041 -0.000007169 13 1 -0.000012016 0.000030362 0.000091595 14 1 -0.000012017 -0.000030360 0.000091595 15 1 -0.000012105 0.000042307 0.000068896 16 1 -0.000012105 -0.000042308 0.000068898 17 16 0.000203212 -0.000000005 0.000092407 18 8 -0.000662355 0.000000000 -0.000702638 19 8 0.001096666 0.000000001 -0.000253254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096666 RMS 0.000260684 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016174667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09626 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731152 0.710202 -0.190967 2 6 0 -0.731152 -0.710203 -0.190962 3 6 0 -1.934423 -1.409800 -0.152723 4 6 0 -3.142212 -0.697724 -0.105226 5 6 0 -3.142211 0.697725 -0.105230 6 6 0 -1.934422 1.409800 -0.152732 7 6 0 0.619458 1.342577 -0.189535 8 6 0 0.619457 -1.342578 -0.189525 9 1 0 -1.940317 -2.498156 -0.151459 10 1 0 -4.084917 -1.242316 -0.064825 11 1 0 -4.084916 1.242317 -0.064833 12 1 0 -1.940316 2.498156 -0.151476 13 1 0 0.839926 1.840334 -1.156125 14 1 0 0.839925 -1.840343 -1.156113 15 1 0 0.692813 -2.158557 0.557797 16 1 0 0.692815 2.158560 0.557782 17 16 0 1.737621 0.000000 0.155112 18 8 0 2.812620 -0.000004 -0.812612 19 8 0 2.065170 0.000005 1.563198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457245 3.754895 4.280198 3.817472 8 C 2.457245 1.491324 2.555030 3.817472 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.162641 3.147232 4.389442 4.837722 4.274033 14 H 3.147232 2.162641 2.981471 4.274033 4.837722 15 H 3.289088 2.164728 2.822738 4.157048 4.827563 16 H 2.164728 3.289088 4.487805 4.827563 4.157048 17 S 2.592103 2.592103 3.945403 4.936331 4.936331 18 O 3.667309 3.667309 4.995738 6.037154 6.037154 19 O 3.376520 3.376520 4.574787 5.512467 5.512467 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685155 0.000000 9 H 3.907961 4.615748 2.808781 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808781 4.615748 4.996313 4.312534 13 H 2.981471 1.109354 3.333745 5.249915 5.911662 14 H 4.389442 3.333745 1.109354 3.028497 5.079627 15 H 4.487805 3.580757 1.108915 2.748044 4.904473 16 H 2.822738 1.108915 3.580757 5.396426 5.897483 17 S 3.945403 1.780894 1.780894 4.456680 5.957656 18 O 4.995738 2.645885 2.645885 5.410019 7.048300 19 O 4.574787 2.639063 2.639063 5.022428 6.482082 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079627 3.028497 0.000000 14 H 5.911662 5.249915 3.680677 0.000000 15 H 5.897483 5.396426 4.353195 1.749396 0.000000 16 H 4.904473 2.748044 1.749396 4.353195 4.317117 17 S 5.957656 4.456680 2.431467 2.431467 2.431696 18 O 7.048300 5.410019 2.719626 2.719626 3.321288 19 O 6.482082 5.022428 3.504676 3.504676 2.748378 16 17 18 19 16 H 0.000000 17 S 2.431696 0.000000 18 O 3.321288 1.446413 0.000000 19 O 2.748378 1.445681 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196701 0.6828865 0.6068383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592106899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423083108 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000062743 0.000008670 0.000303260 2 6 -0.000062743 -0.000008668 0.000303255 3 6 -0.000069605 0.000022731 -0.000076329 4 6 -0.000069747 -0.000009535 -0.000486158 5 6 -0.000069748 0.000009531 -0.000486165 6 6 -0.000069605 -0.000022732 -0.000076325 7 6 -0.000060518 0.000039765 0.000592755 8 6 -0.000060519 -0.000039761 0.000592754 9 1 -0.000005531 0.000002004 -0.000006810 10 1 0.000003683 0.000003430 -0.000068958 11 1 0.000003683 -0.000003430 -0.000068959 12 1 -0.000005531 -0.000002004 -0.000006809 13 1 -0.000011478 0.000027668 0.000088562 14 1 -0.000011477 -0.000027669 0.000088562 15 1 -0.000011474 0.000041718 0.000064019 16 1 -0.000011474 -0.000041717 0.000064017 17 16 0.000186726 0.000000005 0.000087356 18 8 -0.000641100 -0.000000003 -0.000653880 19 8 0.001029201 -0.000000004 -0.000254147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029201 RMS 0.000246171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017269103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34057 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732147 0.710144 -0.184763 2 6 0 -0.732147 -0.710145 -0.184758 3 6 0 -1.935743 -1.409720 -0.154299 4 6 0 -3.143834 -0.697740 -0.115166 5 6 0 -3.143833 0.697741 -0.115171 6 6 0 -1.935743 1.409720 -0.154309 7 6 0 0.618030 1.343229 -0.177371 8 6 0 0.618030 -1.343231 -0.177361 9 1 0 -1.941592 -2.498082 -0.153138 10 1 0 -4.086800 -1.242333 -0.081484 11 1 0 -4.086799 1.242335 -0.081493 12 1 0 -1.941591 2.498082 -0.153155 13 1 0 0.838101 1.849829 -1.139530 14 1 0 0.838100 -1.849838 -1.139517 15 1 0 0.690217 -2.152756 0.577191 16 1 0 0.690219 2.152760 0.577176 17 16 0 1.738704 0.000000 0.155691 18 8 0 2.803464 -0.000004 -0.823349 19 8 0 2.081165 0.000005 1.560272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392472 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392472 2.437909 2.819441 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554743 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398173 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.162438 3.151307 4.391987 4.836862 4.269944 14 H 3.151307 2.162438 2.976334 4.269944 4.836862 15 H 3.286319 2.164443 2.825394 4.158891 4.827488 16 H 2.164443 3.286319 4.485755 4.827488 4.158892 17 S 2.593322 2.593322 3.947780 4.939573 4.939573 18 O 3.662328 3.662328 4.989491 6.029818 6.029819 19 O 3.385878 3.385878 4.589405 5.531234 5.531234 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686460 0.000000 9 H 3.907807 4.616051 2.808190 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158787 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808190 4.616051 4.996165 4.312513 13 H 2.976334 1.109425 3.342130 5.253951 5.910632 14 H 4.391988 3.342130 1.109425 3.019909 5.073769 15 H 4.485755 3.577218 1.109005 2.753008 4.907404 16 H 2.825394 1.109005 3.577218 5.393526 5.897490 17 S 3.947780 1.780760 1.780760 4.458741 5.961220 18 O 4.989491 2.645313 2.645313 5.404178 7.040560 19 O 4.589405 2.639018 2.639018 5.035751 6.502504 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073769 3.019909 0.000000 14 H 5.910632 5.253951 3.699667 0.000000 15 H 5.897490 5.393526 4.357716 1.749490 0.000000 16 H 4.907404 2.753008 1.749490 4.357716 4.305516 17 S 5.961220 4.458741 2.431163 2.431163 2.431326 18 O 7.040560 5.404178 2.717445 2.717445 3.325909 19 O 6.502504 5.035751 3.500856 3.500856 2.745099 16 17 18 19 16 H 0.000000 17 S 2.431326 0.000000 18 O 3.325909 1.446456 0.000000 19 O 2.745099 1.445727 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204796 0.6821847 0.6061575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187009597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547941761 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058832 0.000009052 0.000284795 2 6 -0.000058832 -0.000009050 0.000284804 3 6 -0.000062227 0.000022286 -0.000072434 4 6 -0.000058780 -0.000009390 -0.000457459 5 6 -0.000058779 0.000009388 -0.000457451 6 6 -0.000062227 -0.000022287 -0.000072438 7 6 -0.000056021 0.000036692 0.000560700 8 6 -0.000056021 -0.000036689 0.000560702 9 1 -0.000004935 0.000001968 -0.000006449 10 1 0.000004795 0.000003408 -0.000064791 11 1 0.000004796 -0.000003409 -0.000064790 12 1 -0.000004935 -0.000001969 -0.000006450 13 1 -0.000010965 0.000025005 0.000085501 14 1 -0.000010967 -0.000025002 0.000085500 15 1 -0.000010847 0.000041068 0.000059181 16 1 -0.000010848 -0.000041069 0.000059184 17 16 0.000171270 -0.000000006 0.000082380 18 8 -0.000618920 0.000000000 -0.000606475 19 8 0.000963275 0.000000002 -0.000254011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963275 RMS 0.000231950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018480274 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58487 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733122 0.710089 -0.178579 2 6 0 -0.733123 -0.710090 -0.178574 3 6 0 -1.936989 -1.409644 -0.155886 4 6 0 -3.145322 -0.697755 -0.125091 5 6 0 -3.145322 0.697756 -0.125096 6 6 0 -1.936988 1.409645 -0.155896 7 6 0 0.616613 1.343854 -0.165164 8 6 0 0.616612 -1.343856 -0.165154 9 1 0 -1.942794 -2.498012 -0.154824 10 1 0 -4.088501 -1.242350 -0.098107 11 1 0 -4.088500 1.242352 -0.098115 12 1 0 -1.942792 2.498012 -0.154841 13 1 0 0.836309 1.859306 -1.122774 14 1 0 0.836308 -1.859314 -1.122761 15 1 0 0.687624 -2.146814 0.596618 16 1 0 0.687625 2.146818 0.596604 17 16 0 1.739728 0.000000 0.156269 18 8 0 2.794117 -0.000004 -0.833988 19 8 0 2.097077 0.000005 1.557184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907661 3.414657 2.165152 13 H 2.162248 3.155380 4.394553 4.836044 4.265905 14 H 3.155380 2.162248 2.971233 4.265905 4.836043 15 H 3.283496 2.164168 2.828122 4.160783 4.827413 16 H 2.164168 3.283496 4.483667 4.827413 4.160783 17 S 2.594483 2.594483 3.950037 4.942645 4.942645 18 O 3.657213 3.657213 4.982999 6.022153 6.022153 19 O 3.395162 3.395162 4.603847 5.549745 5.549745 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687710 0.000000 9 H 3.907661 4.616341 2.807622 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807622 4.616341 4.996023 4.312492 13 H 2.971233 1.109493 3.350455 5.258000 5.909650 14 H 4.394553 3.350455 1.109493 3.011352 5.067968 15 H 4.483667 3.573531 1.109091 2.758098 4.910404 16 H 2.828122 1.109091 3.573531 5.390565 5.897496 17 S 3.950037 1.780632 1.780632 4.460696 5.964595 18 O 4.982999 2.644769 2.644769 5.398114 7.032452 19 O 4.603847 2.638975 2.638975 5.048922 6.522638 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067968 3.011352 0.000000 14 H 5.909650 5.258000 3.718621 0.000000 15 H 5.897496 5.390565 4.362043 1.749580 0.000000 16 H 4.910404 2.758098 1.749580 4.362043 4.293632 17 S 5.964595 4.460696 2.430871 2.430871 2.430976 18 O 7.032452 5.398114 2.715409 2.715408 3.330577 19 O 6.522638 5.048922 3.496957 3.496957 2.741911 16 17 18 19 16 H 0.000000 17 S 2.430976 0.000000 18 O 3.330577 1.446494 0.000000 19 O 2.741911 1.445774 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212383 0.6815200 0.6055126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803028651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665470202 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000055041 0.000009368 0.000266823 2 6 -0.000055040 -0.000009365 0.000266809 3 6 -0.000055359 0.000021866 -0.000068528 4 6 -0.000048613 -0.000009301 -0.000429331 5 6 -0.000048613 0.000009297 -0.000429342 6 6 -0.000055358 -0.000021866 -0.000068520 7 6 -0.000051648 0.000033767 0.000528934 8 6 -0.000051648 -0.000033762 0.000528931 9 1 -0.000004379 0.000001935 -0.000006091 10 1 0.000005816 0.000003388 -0.000060713 11 1 0.000005815 -0.000003389 -0.000060715 12 1 -0.000004379 -0.000001935 -0.000006088 13 1 -0.000010479 0.000022362 0.000082406 14 1 -0.000010477 -0.000022367 0.000082409 15 1 -0.000010226 0.000040362 0.000054396 16 1 -0.000010224 -0.000040359 0.000054391 17 16 0.000156814 0.000000007 0.000077491 18 8 -0.000595826 -0.000000003 -0.000560427 19 8 0.000898864 -0.000000006 -0.000252835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898864 RMS 0.000218011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019807218 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82918 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734078 0.710036 -0.172414 2 6 0 -0.734078 -0.710037 -0.172409 3 6 0 -1.938161 -1.409572 -0.157482 4 6 0 -3.146677 -0.697769 -0.135003 5 6 0 -3.146677 0.697770 -0.135007 6 6 0 -1.938160 1.409572 -0.157491 7 6 0 0.615205 1.344451 -0.152916 8 6 0 0.615204 -1.344453 -0.152907 9 1 0 -1.943922 -2.497945 -0.156519 10 1 0 -4.090021 -1.242366 -0.114693 11 1 0 -4.090021 1.242367 -0.114701 12 1 0 -1.943920 2.497945 -0.156535 13 1 0 0.834550 1.868760 -1.105861 14 1 0 0.834549 -1.868768 -1.105848 15 1 0 0.685034 -2.140731 0.616074 16 1 0 0.685036 2.140735 0.616059 17 16 0 1.740694 0.000000 0.156843 18 8 0 2.784580 -0.000004 -0.844527 19 8 0 2.112903 0.000005 1.553932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755575 4.280507 3.817103 8 C 2.458021 1.491116 2.554199 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907521 3.414626 2.165113 13 H 2.162072 3.159449 4.397136 4.835267 4.261917 14 H 3.159449 2.162072 2.966172 4.261917 4.835267 15 H 3.280620 2.163902 2.830924 4.162724 4.827341 16 H 2.163902 3.280620 4.481541 4.827341 4.162724 17 S 2.595584 2.595584 3.952172 4.945549 4.945549 18 O 3.651965 3.651965 4.976263 6.014160 6.014160 19 O 3.404367 3.404367 4.618113 5.567996 5.567996 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688904 0.000000 9 H 3.907521 4.616617 2.807077 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807077 4.616617 4.995889 4.312473 13 H 2.966172 1.109556 3.358715 5.262059 5.908715 14 H 4.397136 3.358715 1.109556 3.002830 5.062229 15 H 4.481540 3.569694 1.109174 2.763315 4.913475 16 H 2.830924 1.109174 3.569694 5.387545 5.897503 17 S 3.952172 1.780512 1.780512 4.462546 5.967784 18 O 4.976263 2.644253 2.644253 5.391827 7.023978 19 O 4.618113 2.638933 2.638933 5.061939 6.542482 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062229 3.002830 0.000000 14 H 5.908715 5.262059 3.737528 0.000000 15 H 5.897503 5.387545 4.366169 1.749667 0.000000 16 H 4.913475 2.763315 1.749667 4.366169 4.281466 17 S 5.967784 4.462546 2.430593 2.430593 2.430646 18 O 7.023978 5.391827 2.713520 2.713520 3.335290 19 O 6.542482 5.061939 3.492983 3.492983 2.738820 16 17 18 19 16 H 0.000000 17 S 2.430646 0.000000 18 O 3.335290 1.446527 0.000000 19 O 2.738821 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219475 0.6808923 0.6049035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440144869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775799286 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000051398 0.000009680 0.000249274 2 6 -0.000051398 -0.000009680 0.000249292 3 6 -0.000048926 0.000021463 -0.000064596 4 6 -0.000039258 -0.000009195 -0.000401779 5 6 -0.000039257 0.000009193 -0.000401770 6 6 -0.000048927 -0.000021463 -0.000064607 7 6 -0.000047386 0.000030975 0.000497446 8 6 -0.000047386 -0.000030973 0.000497450 9 1 -0.000003860 0.000001903 -0.000005729 10 1 0.000006746 0.000003370 -0.000056728 11 1 0.000006746 -0.000003370 -0.000056726 12 1 -0.000003860 -0.000001903 -0.000005735 13 1 -0.000010012 0.000019763 0.000079285 14 1 -0.000010015 -0.000019754 0.000079282 15 1 -0.000009605 0.000039591 0.000049649 16 1 -0.000009608 -0.000039596 0.000049658 17 16 0.000143320 -0.000000008 0.000072674 18 8 -0.000571851 0.000000001 -0.000515681 19 8 0.000835936 0.000000003 -0.000250660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835936 RMS 0.000204342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021280351 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07348 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735013 0.709987 -0.166266 2 6 0 -0.735013 -0.709987 -0.166261 3 6 0 -1.939257 -1.409504 -0.159086 4 6 0 -3.147900 -0.697783 -0.144899 5 6 0 -3.147899 0.697784 -0.144904 6 6 0 -1.939256 1.409504 -0.159096 7 6 0 0.613808 1.345019 -0.140629 8 6 0 0.613807 -1.345020 -0.140620 9 1 0 -1.944976 -2.497881 -0.158219 10 1 0 -4.091362 -1.242381 -0.131244 11 1 0 -4.091361 1.242382 -0.131252 12 1 0 -1.944974 2.497881 -0.158236 13 1 0 0.832822 1.878185 -1.088793 14 1 0 0.832821 -1.878192 -1.088780 15 1 0 0.682450 -2.134507 0.635551 16 1 0 0.682451 2.134511 0.635537 17 16 0 1.741600 0.000000 0.157415 18 8 0 2.774855 -0.000004 -0.854964 19 8 0 2.128641 0.000005 1.550517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458256 3.755779 4.280595 3.816984 8 C 2.458256 1.491053 2.553945 3.816984 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.161909 3.163512 4.399736 4.834531 4.257983 14 H 3.163512 2.161909 2.961151 4.257983 4.834531 15 H 3.277691 2.163646 2.833800 4.164716 4.827272 16 H 2.163646 3.277691 4.479377 4.827272 4.164716 17 S 2.596625 2.596625 3.954185 4.948283 4.948283 18 O 3.646582 3.646582 4.969285 6.005840 6.005840 19 O 3.413493 3.413493 4.632197 5.585985 5.585985 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690039 0.000000 9 H 3.907390 4.616878 2.806558 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806558 4.616878 4.995762 4.312455 13 H 2.961151 1.109616 3.366905 5.266126 5.907827 14 H 4.399736 3.366905 1.109616 2.994347 5.056551 15 H 4.479378 3.565707 1.109253 2.768660 4.916619 16 H 2.833800 1.109253 3.565707 5.384466 5.897511 17 S 3.954185 1.780399 1.780399 4.464289 5.970785 18 O 4.969284 2.643764 2.643763 5.385318 7.015141 19 O 4.632197 2.638894 2.638894 5.074797 6.562033 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056551 2.994347 0.000000 14 H 5.907827 5.266126 3.756377 0.000000 15 H 5.897511 5.384467 4.370088 1.749750 0.000000 16 H 4.916619 2.768660 1.749750 4.370088 4.269018 17 S 5.970785 4.464289 2.430327 2.430327 2.430336 18 O 7.015141 5.385318 2.711782 2.711781 3.340044 19 O 6.562033 5.074798 3.488935 3.488935 2.735831 16 17 18 19 16 H 0.000000 17 S 2.430336 0.000000 18 O 3.340044 1.446557 0.000000 19 O 2.735831 1.445868 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226085 0.6803014 0.6043302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098346229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879053864 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000047909 0.000009998 0.000232174 2 6 -0.000047908 -0.000009995 0.000232165 3 6 -0.000042916 0.000021088 -0.000060668 4 6 -0.000030689 -0.000009082 -0.000374753 5 6 -0.000030690 0.000009078 -0.000374754 6 6 -0.000042914 -0.000021088 -0.000060652 7 6 -0.000043235 0.000028319 0.000466236 8 6 -0.000043235 -0.000028312 0.000466234 9 1 -0.000003377 0.000001873 -0.000005378 10 1 0.000007593 0.000003350 -0.000052825 11 1 0.000007593 -0.000003351 -0.000052823 12 1 -0.000003377 -0.000001873 -0.000005371 13 1 -0.000009572 0.000017181 0.000076129 14 1 -0.000009569 -0.000017190 0.000076132 15 1 -0.000008997 0.000038769 0.000044968 16 1 -0.000008994 -0.000038765 0.000044958 17 16 0.000130773 0.000000009 0.000067937 18 8 -0.000547029 -0.000000006 -0.000472213 19 8 0.000774453 -0.000000003 -0.000247497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774453 RMS 0.000190931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022926908 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31779 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735927 0.709939 -0.160135 2 6 0 -0.735928 -0.709940 -0.160130 3 6 0 -1.940278 -1.409440 -0.160698 4 6 0 -3.148989 -0.697796 -0.154782 5 6 0 -3.148989 0.697797 -0.154786 6 6 0 -1.940277 1.409440 -0.160707 7 6 0 0.612421 1.345556 -0.128306 8 6 0 0.612420 -1.345557 -0.128297 9 1 0 -1.945956 -2.497821 -0.159926 10 1 0 -4.092522 -1.242395 -0.147760 11 1 0 -4.092521 1.242396 -0.147768 12 1 0 -1.945954 2.497821 -0.159942 13 1 0 0.831126 1.887575 -1.071574 14 1 0 0.831125 -1.887584 -1.071561 15 1 0 0.679873 -2.128143 0.655043 16 1 0 0.679874 2.128148 0.655028 17 16 0 1.742448 0.000000 0.157984 18 8 0 2.764943 -0.000004 -0.865296 19 8 0 2.144287 0.000005 1.546940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490994 2.458479 3.755971 4.280677 3.816869 8 C 2.458479 1.490994 2.553702 3.816869 4.280676 9 H 3.428396 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 H 2.161759 3.167566 4.402350 4.833836 4.254102 14 H 3.167566 2.161759 2.956174 4.254102 4.833836 15 H 3.274709 2.163400 2.836751 4.166761 4.827209 16 H 2.163400 3.274709 4.477179 4.827209 4.166761 17 S 2.597606 2.597606 3.956077 4.950848 4.950848 18 O 3.641067 3.641067 4.962063 5.997194 5.997194 19 O 3.422535 3.422535 4.646098 5.603709 5.603709 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755971 2.691114 0.000000 9 H 3.907265 4.617125 2.806065 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806065 4.617125 4.995642 4.312437 13 H 2.956174 1.109672 3.375019 5.270198 5.906983 14 H 4.402350 3.375019 1.109672 2.985908 5.050938 15 H 4.477179 3.561569 1.109329 2.774133 4.919837 16 H 2.836751 1.109329 3.561569 5.381331 5.897524 17 S 3.956077 1.780293 1.780293 4.465926 5.973600 18 O 4.962064 2.643301 2.643301 5.378588 7.005942 19 O 4.646098 2.638858 2.638858 5.087496 6.581288 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050938 2.985908 0.000000 14 H 5.906984 5.270199 3.775159 0.000000 15 H 5.897524 5.381331 4.373795 1.749831 0.000000 16 H 4.919837 2.774133 1.749831 4.373795 4.256291 17 S 5.973600 4.465926 2.430075 2.430075 2.430046 18 O 7.005942 5.378588 2.710195 2.710195 3.344836 19 O 6.581288 5.087495 3.484814 3.484814 2.732947 16 17 18 19 16 H 0.000000 17 S 2.430047 0.000000 18 O 3.344836 1.446582 0.000000 19 O 2.732948 1.445916 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232225 0.6797474 0.6037925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777630509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975352629 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000044525 0.000010233 0.000215461 2 6 -0.000044526 -0.000010235 0.000215459 3 6 -0.000037412 0.000020734 -0.000056715 4 6 -0.000022835 -0.000009036 -0.000348236 5 6 -0.000022835 0.000009035 -0.000348243 6 6 -0.000037414 -0.000020736 -0.000056728 7 6 -0.000039193 0.000025810 0.000435288 8 6 -0.000039193 -0.000025812 0.000435288 9 1 -0.000002931 0.000001845 -0.000005014 10 1 0.000008356 0.000003334 -0.000049000 11 1 0.000008355 -0.000003333 -0.000049004 12 1 -0.000002931 -0.000001845 -0.000005022 13 1 -0.000009146 0.000014654 0.000072947 14 1 -0.000009149 -0.000014642 0.000072945 15 1 -0.000008389 0.000037880 0.000040318 16 1 -0.000008390 -0.000037883 0.000040328 17 16 0.000119100 -0.000000008 0.000063315 18 8 -0.000521330 0.000000007 -0.000430029 19 8 0.000714387 -0.000000003 -0.000243360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714387 RMS 0.000177766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024777260 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56209 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736821 0.709895 -0.154020 2 6 0 -0.736821 -0.709895 -0.154015 3 6 0 -1.941223 -1.409379 -0.162315 4 6 0 -3.149946 -0.697809 -0.164649 5 6 0 -3.149946 0.697809 -0.164654 6 6 0 -1.941222 1.409379 -0.162325 7 6 0 0.611044 1.346062 -0.115948 8 6 0 0.611043 -1.346064 -0.115940 9 1 0 -1.946862 -2.497765 -0.161637 10 1 0 -4.093504 -1.242408 -0.164243 11 1 0 -4.093503 1.242409 -0.164252 12 1 0 -1.946860 2.497765 -0.161654 13 1 0 0.829459 1.896928 -1.054206 14 1 0 0.829458 -1.896935 -1.054194 15 1 0 0.677305 -2.121641 0.674543 16 1 0 0.677306 2.121644 0.674529 17 16 0 1.743236 0.000000 0.158550 18 8 0 2.754846 -0.000004 -0.875523 19 8 0 2.159839 0.000005 1.543199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402622 7 C 1.490939 2.458689 3.756152 4.280751 3.816759 8 C 2.458689 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.161623 3.171609 4.404976 4.833180 4.250276 14 H 3.171609 2.161623 2.951242 4.250276 4.833180 15 H 3.271675 2.163165 2.839777 4.168860 4.827152 16 H 2.163165 3.271675 4.474945 4.827152 4.168859 17 S 2.598525 2.598525 3.957846 4.953244 4.953244 18 O 3.635418 3.635418 4.954601 5.988226 5.988225 19 O 3.431491 3.431491 4.659812 5.621166 5.621166 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692126 0.000000 9 H 3.907148 4.617356 2.805598 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484816 12 H 1.088400 2.805598 4.617356 4.995530 4.312421 13 H 2.951242 1.109723 3.383052 5.274274 5.906185 14 H 4.404976 3.383052 1.109723 2.977516 5.045391 15 H 4.474945 3.557279 1.109402 2.779733 4.923132 16 H 2.839777 1.109402 3.557278 5.378138 5.897543 17 S 3.957846 1.780195 1.780195 4.467457 5.976229 18 O 4.954601 2.642865 2.642865 5.371639 6.996384 19 O 4.659813 2.638827 2.638827 5.100030 6.600246 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045391 2.977516 0.000000 14 H 5.906185 5.274273 3.793863 0.000000 15 H 5.897543 5.378139 4.377284 1.749907 0.000000 16 H 4.923132 2.779733 1.749907 4.377284 4.243285 17 S 5.976229 4.467457 2.429836 2.429836 2.429777 18 O 6.996384 5.371638 2.708762 2.708762 3.349661 19 O 6.600246 5.100030 3.480624 3.480624 2.730174 16 17 18 19 16 H 0.000000 17 S 2.429777 0.000000 18 O 3.349661 1.446604 0.000000 19 O 2.730174 1.445963 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237907 0.6792300 0.6032903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477961798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064807867 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000041307 0.000010492 0.000199125 2 6 -0.000041306 -0.000010488 0.000199131 3 6 -0.000032296 0.000020404 -0.000052782 4 6 -0.000015734 -0.000008964 -0.000322217 5 6 -0.000015734 0.000008960 -0.000322203 6 6 -0.000032293 -0.000020403 -0.000052776 7 6 -0.000035243 0.000023442 0.000404594 8 6 -0.000035243 -0.000023435 0.000404594 9 1 -0.000002518 0.000001818 -0.000004669 10 1 0.000009040 0.000003316 -0.000045259 11 1 0.000009041 -0.000003318 -0.000045254 12 1 -0.000002518 -0.000001819 -0.000004661 13 1 -0.000008746 0.000012144 0.000069731 14 1 -0.000008744 -0.000012154 0.000069731 15 1 -0.000007792 0.000036940 0.000035740 16 1 -0.000007792 -0.000036937 0.000035732 17 16 0.000108350 0.000000008 0.000058796 18 8 -0.000494844 -0.000000008 -0.000389027 19 8 0.000655679 0.000000001 -0.000238326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655679 RMS 0.000164836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026885218 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80640 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737693 0.709853 -0.147919 2 6 0 -0.737693 -0.709854 -0.147914 3 6 0 -1.942092 -1.409323 -0.163939 4 6 0 -3.150771 -0.697820 -0.174503 5 6 0 -3.150770 0.697821 -0.174508 6 6 0 -1.942092 1.409323 -0.163948 7 6 0 0.609679 1.346537 -0.103559 8 6 0 0.609678 -1.346538 -0.103549 9 1 0 -1.947693 -2.497712 -0.163353 10 1 0 -4.094307 -1.242420 -0.180694 11 1 0 -4.094306 1.242421 -0.180702 12 1 0 -1.947692 2.497712 -0.163369 13 1 0 0.827821 1.906235 -1.036694 14 1 0 0.827820 -1.906243 -1.036681 15 1 0 0.674746 -2.114999 0.694046 16 1 0 0.674747 2.115004 0.694031 17 16 0 1.743966 0.000000 0.159112 18 8 0 2.744566 -0.000004 -0.885643 19 8 0 2.175294 0.000005 1.539295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458886 3.756321 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164979 13 H 2.161501 3.175640 4.407612 4.832564 4.246507 14 H 3.175640 2.161501 2.946357 4.246507 4.832564 15 H 3.268590 2.162941 2.842879 4.171013 4.827103 16 H 2.162941 3.268590 4.472677 4.827103 4.171013 17 S 2.599383 2.599383 3.959493 4.955472 4.955472 18 O 3.629636 3.629636 4.946898 5.978935 5.978935 19 O 3.440359 3.440359 4.673337 5.638354 5.638353 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693075 0.000000 9 H 3.907039 4.617573 2.805161 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805161 4.617573 4.995425 4.312406 13 H 2.946357 1.109770 3.391000 5.278348 5.905430 14 H 4.407613 3.391000 1.109770 2.969176 5.039912 15 H 4.472677 3.552835 1.109471 2.785460 4.926503 16 H 2.842879 1.109471 3.552835 5.374891 5.897569 17 S 3.959493 1.780103 1.780103 4.468881 5.978672 18 O 4.946898 2.642455 2.642455 5.364470 6.986468 19 O 4.673337 2.638800 2.638800 5.112399 6.618903 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039912 2.969177 0.000000 14 H 5.905431 5.278349 3.812479 0.000000 15 H 5.897569 5.374891 4.380550 1.749979 0.000000 16 H 4.926503 2.785460 1.749979 4.380551 4.230003 17 S 5.978672 4.468881 2.429611 2.429611 2.429529 18 O 6.986468 5.364470 2.707485 2.707485 3.354516 19 O 6.618903 5.112399 3.476366 3.476366 2.727514 16 17 18 19 16 H 0.000000 17 S 2.429529 0.000000 18 O 3.354516 1.446621 0.000000 19 O 2.727514 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243142 0.6787493 0.6028237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199338698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147525312 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000038217 0.000010705 0.000183145 2 6 -0.000038219 -0.000010707 0.000183137 3 6 -0.000027606 0.000020095 -0.000048847 4 6 -0.000009336 -0.000008912 -0.000296625 5 6 -0.000009335 0.000008912 -0.000296645 6 6 -0.000027609 -0.000020096 -0.000048849 7 6 -0.000031409 0.000021225 0.000374156 8 6 -0.000031409 -0.000021226 0.000374156 9 1 -0.000002139 0.000001794 -0.000004305 10 1 0.000009646 0.000003303 -0.000041579 11 1 0.000009645 -0.000003302 -0.000041586 12 1 -0.000002139 -0.000001794 -0.000004312 13 1 -0.000008360 0.000009690 0.000066479 14 1 -0.000008362 -0.000009681 0.000066479 15 1 -0.000007196 0.000035933 0.000031197 16 1 -0.000007196 -0.000035935 0.000031206 17 16 0.000098505 -0.000000007 0.000054310 18 8 -0.000467574 0.000000005 -0.000349193 19 8 0.000598310 -0.000000003 -0.000232322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598310 RMS 0.000152131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029298347 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05070 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738543 0.709814 -0.141831 2 6 0 -0.738543 -0.709815 -0.141826 3 6 0 -1.942886 -1.409270 -0.165567 4 6 0 -3.151463 -0.697831 -0.184342 5 6 0 -3.151463 0.697832 -0.184347 6 6 0 -1.942885 1.409270 -0.165577 7 6 0 0.608325 1.346978 -0.091138 8 6 0 0.608324 -1.346979 -0.091129 9 1 0 -1.948450 -2.497664 -0.165071 10 1 0 -4.094933 -1.242431 -0.197113 11 1 0 -4.094932 1.242432 -0.197122 12 1 0 -1.948448 2.497664 -0.165089 13 1 0 0.826211 1.915495 -1.019040 14 1 0 0.826210 -1.915502 -1.019027 15 1 0 0.672199 -2.108222 0.713543 16 1 0 0.672200 2.108226 0.713530 17 16 0 1.744638 0.000000 0.159671 18 8 0 2.734103 -0.000004 -0.895653 19 8 0 2.190650 0.000004 1.535228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161392 3.179656 4.410258 4.831986 4.242794 14 H 3.179655 2.161392 2.941522 4.242794 4.831986 15 H 3.265454 2.162728 2.846056 4.173224 4.827063 16 H 2.162728 3.265454 4.470377 4.827063 4.173224 17 S 2.600178 2.600178 3.961016 4.957532 4.957532 18 O 3.623722 3.623722 4.938955 5.969323 5.969323 19 O 3.449134 3.449134 4.686670 5.655269 5.655269 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756477 2.693958 0.000000 9 H 3.906938 4.617774 2.804752 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804752 4.617774 4.995327 4.312392 13 H 2.941522 1.109814 3.398857 5.282421 5.904719 14 H 4.410257 3.398857 1.109814 2.960893 5.034502 15 H 4.470377 3.548239 1.109535 2.791313 4.929953 16 H 2.846057 1.109535 3.548239 5.371589 5.897604 17 S 3.961016 1.780018 1.780018 4.470199 5.980929 18 O 4.938955 2.642071 2.642071 5.357085 6.976196 19 O 4.686670 2.638780 2.638780 5.124599 6.637258 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034502 2.960893 0.000000 14 H 5.904719 5.282420 3.830996 0.000000 15 H 5.897604 5.371589 4.383590 1.750046 0.000000 16 H 4.929953 2.791314 1.750046 4.383590 4.216448 17 S 5.980929 4.470199 2.429400 2.429400 2.429300 18 O 6.976196 5.357085 2.706365 2.706365 3.359397 19 O 6.637258 5.124599 3.472043 3.472043 2.724973 16 17 18 19 16 H 0.000000 17 S 2.429300 0.000000 18 O 3.359397 1.446634 0.000000 19 O 2.724973 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247940 0.6783052 0.6023925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941743273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223603959 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000035309 0.000010973 0.000167469 2 6 -0.000035308 -0.000010969 0.000167479 3 6 -0.000023256 0.000019811 -0.000044913 4 6 -0.000003664 -0.000008803 -0.000271502 5 6 -0.000003664 0.000008800 -0.000271479 6 6 -0.000023254 -0.000019811 -0.000044914 7 6 -0.000027661 0.000019154 0.000343949 8 6 -0.000027661 -0.000019148 0.000343949 9 1 -0.000001795 0.000001771 -0.000003958 10 1 0.000010176 0.000003286 -0.000037982 11 1 0.000010178 -0.000003288 -0.000037975 12 1 -0.000001795 -0.000001771 -0.000003952 13 1 -0.000007994 0.000007261 0.000063194 14 1 -0.000007993 -0.000007270 0.000063194 15 1 -0.000006609 0.000034872 0.000026725 16 1 -0.000006609 -0.000034869 0.000026718 17 16 0.000089488 0.000000006 0.000049904 18 8 -0.000439503 -0.000000006 -0.000310505 19 8 0.000542233 0.000000001 -0.000225400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542233 RMS 0.000139637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032092606 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29501 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739371 0.709779 -0.135756 2 6 0 -0.739372 -0.709779 -0.135751 3 6 0 -1.943602 -1.409222 -0.167200 4 6 0 -3.152024 -0.697842 -0.194168 5 6 0 -3.152024 0.697842 -0.194172 6 6 0 -1.943602 1.409222 -0.167209 7 6 0 0.606982 1.347387 -0.078691 8 6 0 0.606981 -1.347388 -0.078681 9 1 0 -1.949132 -2.497619 -0.166793 10 1 0 -4.095381 -1.242441 -0.213502 11 1 0 -4.095380 1.242442 -0.213510 12 1 0 -1.949131 2.497619 -0.166809 13 1 0 0.824628 1.924699 -1.001249 14 1 0 0.824627 -1.924706 -1.001235 15 1 0 0.669665 -2.101309 0.733032 16 1 0 0.669667 2.101314 0.733017 17 16 0 1.745250 0.000000 0.160226 18 8 0 2.723460 -0.000004 -0.905552 19 8 0 2.205904 0.000005 1.530998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183654 4.412909 4.831445 4.239140 14 H 3.183654 2.161297 2.936739 4.239140 4.831445 15 H 3.262267 2.162527 2.849310 4.175491 4.827034 16 H 2.162527 3.262267 4.468045 4.827034 4.175491 17 S 2.600910 2.600910 3.962417 4.959423 4.959423 18 O 3.617676 3.617676 4.930774 5.959393 5.959393 19 O 3.457816 3.457816 4.699808 5.671911 5.671911 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694774 0.000000 9 H 3.906845 4.617959 2.804374 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312379 13 H 2.936739 1.109852 3.406618 5.286488 5.904050 14 H 4.412909 3.406619 1.109852 2.952670 5.029163 15 H 4.468045 3.543490 1.109596 2.797293 4.933482 16 H 2.849310 1.109596 3.543490 5.368235 5.897650 17 S 3.962417 1.779940 1.779940 4.471409 5.983001 18 O 4.930774 2.641712 2.641712 5.349483 6.965571 19 O 4.699808 2.638766 2.638766 5.136627 6.655309 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029163 2.952671 0.000000 14 H 5.904050 5.286488 3.849405 0.000000 15 H 5.897649 5.368234 4.386397 1.750109 0.000000 16 H 4.933482 2.797292 1.750109 4.386397 4.202622 17 S 5.983001 4.471409 2.429204 2.429204 2.429092 18 O 6.965571 5.349483 2.705402 2.705402 3.364300 19 O 6.655309 5.136627 3.467657 3.467657 2.722553 16 17 18 19 16 H 0.000000 17 S 2.429092 0.000000 18 O 3.364300 1.446644 0.000000 19 O 2.722554 1.446104 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252311 0.6778974 0.6019967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705146283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293135912 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 -0.000032523 0.000011191 0.000152120 2 6 -0.000032523 -0.000011193 0.000152113 3 6 -0.000019329 0.000019548 -0.000041004 4 6 0.000001346 -0.000008724 -0.000246741 5 6 0.000001347 0.000008722 -0.000246763 6 6 -0.000019331 -0.000019548 -0.000041002 7 6 -0.000024009 0.000017230 0.000313959 8 6 -0.000024009 -0.000017231 0.000313958 9 1 -0.000001482 0.000001751 -0.000003597 10 1 0.000010637 0.000003275 -0.000034428 11 1 0.000010635 -0.000003274 -0.000034434 12 1 -0.000001482 -0.000001751 -0.000003603 13 1 -0.000007641 0.000004890 0.000059874 14 1 -0.000007643 -0.000004881 0.000059875 15 1 -0.000006027 0.000033749 0.000022292 16 1 -0.000006027 -0.000033750 0.000022299 17 16 0.000081348 -0.000000004 0.000045636 18 8 -0.000410666 0.000000003 -0.000272913 19 8 0.000487379 -0.000000004 -0.000217640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487379 RMS 0.000127348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035373596 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53931 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740177 0.709746 -0.129691 2 6 0 -0.740178 -0.709746 -0.129686 3 6 0 -1.944243 -1.409178 -0.168834 4 6 0 -3.152453 -0.697851 -0.203978 5 6 0 -3.152453 0.697852 -0.203983 6 6 0 -1.944242 1.409178 -0.168844 7 6 0 0.605651 1.347761 -0.066216 8 6 0 0.605651 -1.347762 -0.066208 9 1 0 -1.949740 -2.497577 -0.168515 10 1 0 -4.095652 -1.242451 -0.229862 11 1 0 -4.095651 1.242451 -0.229871 12 1 0 -1.949738 2.497577 -0.168533 13 1 0 0.823071 1.933844 -0.983322 14 1 0 0.823070 -1.933851 -0.983310 15 1 0 0.667146 -2.094262 0.752502 16 1 0 0.667147 2.094267 0.752488 17 16 0 1.745804 0.000000 0.160777 18 8 0 2.712639 -0.000004 -0.915338 19 8 0 2.221052 0.000004 1.526607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816373 8 C 2.459394 1.490754 2.552697 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187635 4.415565 4.830941 4.235544 14 H 3.187634 2.161215 2.932008 4.235544 4.830941 15 H 3.259032 2.162337 2.852640 4.177817 4.827018 16 H 2.162337 3.259031 4.465682 4.827018 4.177817 17 S 2.601579 2.601579 3.963694 4.961146 4.961146 18 O 3.611499 3.611499 4.922356 5.949145 5.949145 19 O 3.466401 3.466401 4.712748 5.688276 5.688276 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695523 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 H 2.932008 1.109887 3.414280 5.290547 5.903422 14 H 4.415565 3.414280 1.109887 2.944512 5.023898 15 H 4.465682 3.538588 1.109653 2.803396 4.937091 16 H 2.852640 1.109653 3.538588 5.364828 5.897707 17 S 3.963694 1.779869 1.779869 4.472513 5.984889 18 O 4.922356 2.641377 2.641377 5.341666 6.954594 19 O 4.712748 2.638760 2.638760 5.148481 6.673053 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023897 2.944512 0.000000 14 H 5.903422 5.290547 3.867696 0.000000 15 H 5.897708 5.364828 4.388968 1.750167 0.000000 16 H 4.937091 2.803396 1.750167 4.388968 4.188529 17 S 5.984889 4.472513 2.429023 2.429023 2.428904 18 O 6.954594 5.341666 2.704599 2.704599 3.369221 19 O 6.673053 5.148482 3.463211 3.463211 2.720260 16 17 18 19 16 H 0.000000 17 S 2.428904 0.000000 18 O 3.369221 1.446649 0.000000 19 O 2.720260 1.446150 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256264 0.6775261 0.6016361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489570315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356206291 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000029882 0.000011406 0.000137027 2 6 -0.000029882 -0.000011403 0.000137030 3 6 -0.000015781 0.000019307 -0.000037092 4 6 0.000005693 -0.000008640 -0.000222393 5 6 0.000005693 0.000008638 -0.000222374 6 6 -0.000015780 -0.000019307 -0.000037092 7 6 -0.000020454 0.000015472 0.000284167 8 6 -0.000020454 -0.000015468 0.000284168 9 1 -0.000001202 0.000001731 -0.000003258 10 1 0.000011024 0.000003260 -0.000030948 11 1 0.000011025 -0.000003262 -0.000030942 12 1 -0.000001202 -0.000001732 -0.000003253 13 1 -0.000007304 0.000002547 0.000056518 14 1 -0.000007303 -0.000002556 0.000056518 15 1 -0.000005455 0.000032569 0.000017928 16 1 -0.000005454 -0.000032567 0.000017921 17 16 0.000073940 0.000000002 0.000041450 18 8 -0.000380980 -0.000000004 -0.000236472 19 8 0.000433755 0.000000004 -0.000208902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433755 RMS 0.000115250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039261766 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78362 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740961 0.709716 -0.123636 2 6 0 -0.740962 -0.709716 -0.123631 3 6 0 -1.944806 -1.409138 -0.170471 4 6 0 -3.152750 -0.697860 -0.213776 5 6 0 -3.152750 0.697860 -0.213780 6 6 0 -1.944805 1.409138 -0.170480 7 6 0 0.604332 1.348100 -0.053719 8 6 0 0.604332 -1.348101 -0.053710 9 1 0 -1.950273 -2.497540 -0.170240 10 1 0 -4.095747 -1.242459 -0.246194 11 1 0 -4.095746 1.242460 -0.246202 12 1 0 -1.950271 2.497540 -0.170256 13 1 0 0.821540 1.942925 -0.965267 14 1 0 0.821539 -1.942933 -0.965253 15 1 0 0.664644 -2.087084 0.771951 16 1 0 0.664645 2.087089 0.771936 17 16 0 1.746299 0.000000 0.161324 18 8 0 2.701641 -0.000004 -0.925010 19 8 0 2.236094 0.000005 1.522053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 H 2.161147 3.191594 4.418223 4.830473 4.232009 14 H 3.191594 2.161147 2.927333 4.232009 4.830473 15 H 3.255747 2.162159 2.856046 4.180203 4.827015 16 H 2.162160 3.255747 4.463291 4.827015 4.180203 17 S 2.602184 2.602184 3.964848 4.962700 4.962700 18 O 3.605192 3.605192 4.913701 5.938582 5.938582 19 O 3.474887 3.474887 4.725489 5.704363 5.704363 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696202 0.000000 9 H 3.906682 4.618283 2.803711 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618283 4.995080 4.312357 13 H 2.927333 1.109917 3.421838 5.294596 5.902834 14 H 4.418224 3.421838 1.109917 2.936422 5.018706 15 H 4.463291 3.533533 1.109706 2.809624 4.940782 16 H 2.856046 1.109706 3.533533 5.361372 5.897780 17 S 3.964847 1.779805 1.779805 4.473509 5.986591 18 O 4.913701 2.641067 2.641067 5.333635 6.943268 19 O 4.725489 2.638762 2.638762 5.160160 6.690487 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018706 2.936422 0.000000 14 H 5.902834 5.294596 3.885858 0.000000 15 H 5.897780 5.361372 4.391300 1.750221 0.000000 16 H 4.940782 2.809623 1.750221 4.391300 4.174172 17 S 5.986591 4.473509 2.428857 2.428857 2.428737 18 O 6.943268 5.333635 2.703956 2.703956 3.374157 19 O 6.690487 5.160160 3.458708 3.458708 2.718096 16 17 18 19 16 H 0.000000 17 S 2.428737 0.000000 18 O 3.374157 1.446651 0.000000 19 O 2.718096 1.446195 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259808 0.6771911 0.6013109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294984365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412892999 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000027373 0.000011606 0.000122177 2 6 -0.000027374 -0.000011608 0.000122176 3 6 -0.000012612 0.000019092 -0.000033193 4 6 0.000009398 -0.000008565 -0.000198355 5 6 0.000009397 0.000008564 -0.000198373 6 6 -0.000012613 -0.000019093 -0.000033193 7 6 -0.000016990 0.000013865 0.000254565 8 6 -0.000016991 -0.000013866 0.000254567 9 1 -0.000000953 0.000001715 -0.000002902 10 1 0.000011344 0.000003251 -0.000027510 11 1 0.000011342 -0.000003251 -0.000027514 12 1 -0.000000953 -0.000001714 -0.000002906 13 1 -0.000006978 0.000000267 0.000053123 14 1 -0.000006980 -0.000000258 0.000053124 15 1 -0.000004887 0.000031329 0.000013605 16 1 -0.000004888 -0.000031330 0.000013613 17 16 0.000067304 0.000000000 0.000037333 18 8 -0.000350496 0.000000001 -0.000201090 19 8 0.000381303 -0.000000006 -0.000199247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381303 RMS 0.000103339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043971954 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02793 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741722 0.709689 -0.117590 2 6 0 -0.741723 -0.709690 -0.117585 3 6 0 -1.945292 -1.409102 -0.172109 4 6 0 -3.152916 -0.697868 -0.223559 5 6 0 -3.152916 0.697868 -0.223564 6 6 0 -1.945292 1.409102 -0.172118 7 6 0 0.603026 1.348405 -0.041200 8 6 0 0.603025 -1.348405 -0.041191 9 1 0 -1.950731 -2.497507 -0.171963 10 1 0 -4.095665 -1.242467 -0.262498 11 1 0 -4.095664 1.242467 -0.262507 12 1 0 -1.950729 2.497507 -0.171980 13 1 0 0.820033 1.951939 -0.947084 14 1 0 0.820032 -1.951945 -0.947072 15 1 0 0.662160 -2.079775 0.791369 16 1 0 0.662161 2.079780 0.791355 17 16 0 1.746736 0.000000 0.161867 18 8 0 2.690468 -0.000004 -0.934565 19 8 0 2.251026 0.000004 1.517337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195530 4.420883 4.830040 4.228533 14 H 3.195530 2.161093 2.922715 4.228533 4.830040 15 H 3.252415 2.161994 2.859527 4.182649 4.827027 16 H 2.161994 3.252415 4.460871 4.827027 4.182648 17 S 2.602725 2.602725 3.965877 4.964087 4.964087 18 O 3.598756 3.598756 4.904811 5.927704 5.927704 19 O 3.483272 3.483272 4.738027 5.720169 5.720169 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696810 0.000000 9 H 3.906612 4.618420 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618420 4.995014 4.312348 13 H 2.922715 1.109942 3.429286 5.298633 5.902285 14 H 4.420882 3.429286 1.109942 2.928405 5.013589 15 H 4.460871 3.528326 1.109755 2.815973 4.944554 16 H 2.859528 1.109755 3.528326 5.357867 5.897867 17 S 3.965877 1.779748 1.779748 4.474399 5.988110 18 O 4.904811 2.640780 2.640780 5.325393 6.931594 19 O 4.738027 2.638774 2.638774 5.171659 6.707610 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013589 2.928405 0.000000 14 H 5.902285 5.298632 3.903884 0.000000 15 H 5.897867 5.357867 4.393389 1.750269 0.000000 16 H 4.944554 2.815973 1.750269 4.393388 4.159556 17 S 5.988110 4.474399 2.428707 2.428707 2.428589 18 O 6.931594 5.325393 2.703472 2.703472 3.379102 19 O 6.707611 5.171659 3.454152 3.454152 2.716065 16 17 18 19 16 H 0.000000 17 S 2.428589 0.000000 18 O 3.379103 1.446649 0.000000 19 O 2.716065 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262950 0.6768923 0.6010208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121372729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463266682 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 -0.000024998 0.000011784 0.000107551 2 6 -0.000024996 -0.000011780 0.000107550 3 6 -0.000009828 0.000018896 -0.000029315 4 6 0.000012475 -0.000008492 -0.000174665 5 6 0.000012475 0.000008492 -0.000174650 6 6 -0.000009826 -0.000018897 -0.000029312 7 6 -0.000013612 0.000012417 0.000225133 8 6 -0.000013611 -0.000012413 0.000225129 9 1 -0.000000735 0.000001699 -0.000002560 10 1 0.000011595 0.000003240 -0.000024128 11 1 0.000011596 -0.000003241 -0.000024126 12 1 -0.000000734 -0.000001699 -0.000002557 13 1 -0.000006666 -0.000001984 0.000049692 14 1 -0.000006664 0.000001977 0.000049691 15 1 -0.000004333 0.000030029 0.000009350 16 1 -0.000004331 -0.000030029 0.000009344 17 16 0.000061443 -0.000000003 0.000033300 18 8 -0.000319220 0.000000000 -0.000166733 19 8 0.000329969 0.000000005 -0.000188693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329969 RMS 0.000091613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049797100 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27223 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742461 0.709666 -0.111551 2 6 0 -0.742461 -0.709666 -0.111546 3 6 0 -1.945702 -1.409070 -0.173746 4 6 0 -3.152950 -0.697875 -0.233329 5 6 0 -3.152950 0.697875 -0.233334 6 6 0 -1.945701 1.409070 -0.173755 7 6 0 0.601732 1.348673 -0.028663 8 6 0 0.601731 -1.348674 -0.028653 9 1 0 -1.951114 -2.497477 -0.173685 10 1 0 -4.095408 -1.242473 -0.278778 11 1 0 -4.095407 1.242474 -0.278785 12 1 0 -1.951113 2.497477 -0.173702 13 1 0 0.818549 1.960878 -0.928781 14 1 0 0.818548 -1.960885 -0.928768 15 1 0 0.659695 -2.072339 0.810753 16 1 0 0.659696 2.072345 0.810739 17 16 0 1.747114 0.000000 0.162406 18 8 0 2.679122 -0.000004 -0.944003 19 8 0 2.265846 0.000005 1.512461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199442 4.423540 4.829640 4.225119 14 H 3.199442 2.161053 2.918156 4.225119 4.829641 15 H 3.249036 2.161841 2.863085 4.185155 4.827056 16 H 2.161841 3.249036 4.458425 4.827056 4.185155 17 S 2.603202 2.603202 3.966783 4.965306 4.965306 18 O 3.592191 3.592191 4.895687 5.916514 5.916515 19 O 3.491552 3.491553 4.750360 5.735692 5.735692 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697347 0.000000 9 H 3.906551 4.618542 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618542 4.994955 4.312340 13 H 2.918156 1.109963 3.436622 5.302653 5.901774 14 H 4.423541 3.436622 1.109963 2.920464 5.008549 15 H 4.458425 3.522968 1.109799 2.822443 4.948409 16 H 2.863085 1.109799 3.522968 5.354315 5.897972 17 S 3.966783 1.779699 1.779699 4.475181 5.989444 18 O 4.895687 2.640517 2.640517 5.316939 6.919574 19 O 4.750359 2.638796 2.638796 5.182977 6.724420 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008549 2.920464 0.000000 14 H 5.901774 5.302654 3.921762 0.000000 15 H 5.897972 5.354315 4.395231 1.750311 0.000000 16 H 4.948409 2.822443 1.750311 4.395231 4.144684 17 S 5.989444 4.475181 2.428572 2.428572 2.428461 18 O 6.919574 5.316940 2.703150 2.703150 3.384055 19 O 6.724420 5.182977 3.449544 3.449544 2.714171 16 17 18 19 16 H 0.000000 17 S 2.428461 0.000000 18 O 3.384055 1.446644 0.000000 19 O 2.714171 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265698 0.6766298 0.6007659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968753257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507390649 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022761 0.000011960 0.000093127 2 6 -0.000022762 -0.000011962 0.000093129 3 6 -0.000007395 0.000018725 -0.000025450 4 6 0.000014924 -0.000008416 -0.000151233 5 6 0.000014925 0.000008415 -0.000151245 6 6 -0.000007398 -0.000018725 -0.000025455 7 6 -0.000010327 0.000011145 0.000195839 8 6 -0.000010328 -0.000011146 0.000195840 9 1 -0.000000545 0.000001686 -0.000002223 10 1 0.000011785 0.000003233 -0.000020779 11 1 0.000011784 -0.000003232 -0.000020781 12 1 -0.000000545 -0.000001686 -0.000002226 13 1 -0.000006356 -0.000004172 0.000046220 14 1 -0.000006357 0.000004179 0.000046219 15 1 -0.000003786 0.000028672 0.000005138 16 1 -0.000003787 -0.000028673 0.000005145 17 16 0.000056264 0.000000007 0.000029256 18 8 -0.000287100 -0.000000001 -0.000133414 19 8 0.000279766 -0.000000009 -0.000177106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287100 RMS 0.000080071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057190436 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51654 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743176 0.709645 -0.105518 2 6 0 -0.743177 -0.709646 -0.105513 3 6 0 -1.946034 -1.409043 -0.175383 4 6 0 -3.152853 -0.697881 -0.243085 5 6 0 -3.152853 0.697881 -0.243090 6 6 0 -1.946033 1.409043 -0.175392 7 6 0 0.600450 1.348905 -0.016108 8 6 0 0.600449 -1.348906 -0.016099 9 1 0 -1.951423 -2.497452 -0.175406 10 1 0 -4.094975 -1.242479 -0.295031 11 1 0 -4.094974 1.242479 -0.295040 12 1 0 -1.951421 2.497452 -0.175423 13 1 0 0.817088 1.969740 -0.910360 14 1 0 0.817087 -1.969746 -0.910347 15 1 0 0.657252 -2.064778 0.830095 16 1 0 0.657253 2.064783 0.830082 17 16 0 1.747434 0.000000 0.162940 18 8 0 2.667604 -0.000004 -0.953322 19 8 0 2.280551 0.000004 1.507423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203328 4.426195 4.829275 4.221766 14 H 3.203328 2.161026 2.913657 4.221766 4.829274 15 H 3.245612 2.161700 2.866718 4.187723 4.827102 16 H 2.161700 3.245612 4.455954 4.827102 4.187723 17 S 2.603614 2.603614 3.967564 4.966358 4.966358 18 O 3.585498 3.585498 4.886331 5.905014 5.905014 19 O 3.499728 3.499728 4.762485 5.750931 5.750931 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697811 0.000000 9 H 3.906498 4.618646 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618646 4.994904 4.312332 13 H 2.913657 1.109980 3.443841 5.306657 5.901300 14 H 4.426195 3.443841 1.109980 2.912604 5.003587 15 H 4.455954 3.517459 1.109839 2.829032 4.952347 16 H 2.866718 1.109839 3.517459 5.350718 5.898095 17 S 3.967564 1.779656 1.779656 4.475855 5.990595 18 O 4.886331 2.640275 2.640275 5.308277 6.907211 19 O 4.762485 2.638829 2.638829 5.194112 6.740915 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003587 2.912603 0.000000 14 H 5.901300 5.306657 3.939485 0.000000 15 H 5.898096 5.350718 4.396824 1.750348 0.000000 16 H 4.952347 2.829032 1.750348 4.396824 4.129561 17 S 5.990595 4.475855 2.428454 2.428454 2.428354 18 O 6.907211 5.308277 2.702988 2.702988 3.389009 19 O 6.740915 5.194112 3.444888 3.444888 2.712416 16 17 18 19 16 H 0.000000 17 S 2.428354 0.000000 18 O 3.389009 1.446635 0.000000 19 O 2.712416 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268056 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837062919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545320640 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020640 0.000012093 0.000078864 2 6 -0.000020639 -0.000012089 0.000078863 3 6 -0.000005360 0.000018576 -0.000021615 4 6 0.000016783 -0.000008369 -0.000128082 5 6 0.000016782 0.000008368 -0.000128070 6 6 -0.000005357 -0.000018577 -0.000021605 7 6 -0.000007113 0.000010024 0.000166686 8 6 -0.000007111 -0.000010022 0.000166684 9 1 -0.000000386 0.000001674 -0.000001888 10 1 0.000011905 0.000003224 -0.000017476 11 1 0.000011907 -0.000003225 -0.000017474 12 1 -0.000000385 -0.000001674 -0.000001886 13 1 -0.000006063 -0.000006326 0.000042706 14 1 -0.000006062 0.000006317 0.000042707 15 1 -0.000003249 0.000027260 0.000000991 16 1 -0.000003249 -0.000027258 0.000000984 17 16 0.000051866 -0.000000010 0.000025371 18 8 -0.000254185 0.000000003 -0.000101041 19 8 0.000230556 0.000000009 -0.000164721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254185 RMS 0.000068739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066938886 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76085 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 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 -0.697454 0.732719 -0.667271 2 6 0 -0.697455 -0.732724 -0.667267 3 6 0 -1.846405 -1.414259 -0.077527 4 6 0 -2.895985 -0.725176 0.426635 5 6 0 -2.895984 0.725180 0.426631 6 6 0 -1.846403 1.414259 -0.077534 7 6 0 0.429300 1.421894 -1.023575 8 6 0 0.429298 -1.421902 -1.023567 9 1 0 -1.828388 -2.504138 -0.077832 10 1 0 -3.763581 -1.231416 0.848713 11 1 0 -3.763578 1.231424 0.848707 12 1 0 -1.828384 2.504138 -0.077845 13 1 0 1.142248 1.089294 -1.772470 14 1 0 1.142247 -1.089307 -1.772462 15 1 0 0.543802 -2.475909 -0.798367 16 1 0 0.543805 2.475902 -0.798381 17 16 0 1.775481 0.000000 0.359265 18 8 0 3.084205 -0.000002 -0.202267 19 8 0 1.377225 0.000010 1.724210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465443 0.000000 3 C 2.505474 1.460263 0.000000 4 C 2.855806 2.455649 1.353009 0.000000 5 C 2.455649 2.855805 2.435773 1.450355 0.000000 6 C 1.460263 2.505474 2.828517 2.435773 1.353009 7 C 1.368023 2.457419 3.757340 4.215511 3.694052 8 C 2.457419 1.368024 2.464523 3.694052 4.215511 9 H 3.479037 2.182739 1.090028 2.135171 3.438421 10 H 3.944258 3.456591 2.137035 1.089566 2.181547 11 H 3.456590 3.944257 3.396042 2.181547 1.089565 12 H 2.182739 3.479036 3.918438 3.438421 2.135172 13 H 2.175572 2.815267 4.251195 4.943247 4.612585 14 H 2.815267 2.175571 3.451150 4.612584 4.943246 15 H 3.442847 2.143969 2.712895 4.049423 4.855895 16 H 2.143968 3.442847 4.622346 4.855895 4.049423 17 S 2.775979 2.775979 3.912668 4.727897 4.727896 18 O 3.879955 3.879955 5.130944 6.056737 6.056736 19 O 3.249667 3.249671 3.954517 4.524369 4.524367 6 7 8 9 10 6 C 0.000000 7 C 2.464523 0.000000 8 C 3.757339 2.843796 0.000000 9 H 3.918438 4.626587 2.676340 0.000000 10 H 3.396042 5.303374 4.595863 2.494651 0.000000 11 H 2.137034 4.595862 5.303373 4.307884 2.462840 12 H 1.090028 2.676340 4.626587 5.008276 4.307884 13 H 3.451151 1.086168 2.715743 4.960769 6.026895 14 H 4.251194 2.715742 1.086167 3.701106 5.563983 15 H 4.622346 3.905982 1.083862 2.479365 4.776524 16 H 2.712895 1.083862 3.905982 5.563028 5.916984 17 S 3.912666 2.397130 2.397131 4.410173 5.695362 18 O 5.130943 3.121675 3.121676 5.515410 7.036555 19 O 3.954511 3.235837 3.235843 4.449053 5.358246 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.563983 3.701106 0.000000 14 H 6.026893 4.960768 2.178602 0.000000 15 H 5.916984 5.563028 3.744020 1.797126 0.000000 16 H 4.776523 2.479365 1.797126 3.744019 4.951811 17 S 5.695361 4.410171 2.476255 2.476254 2.997877 18 O 7.036554 5.515408 2.724573 2.724572 3.597095 19 O 5.358241 4.449044 3.669949 3.669951 3.631551 16 17 18 19 16 H 0.000000 17 S 2.997876 0.000000 18 O 3.597093 1.424106 0.000000 19 O 3.631542 1.421859 2.573926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899157 0.6992487 0.6531736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177906374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= 0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002401 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376838421806E-02 A.U. after 19 cycles NFock= 18 Conv=0.63D-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=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-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 -0.000160643 0.000133993 -0.000144367 2 6 -0.000160580 -0.000134386 -0.000144423 3 6 0.000012092 -0.000135290 0.000079117 4 6 -0.000060705 0.000026664 0.000116405 5 6 -0.000060535 -0.000026741 0.000116565 6 6 0.000012281 0.000135479 0.000078898 7 6 -0.001477018 0.001538637 -0.002360833 8 6 -0.001477324 -0.001538661 -0.002360464 9 1 -0.000014251 -0.000010634 0.000024947 10 1 -0.000000692 0.000009274 0.000013725 11 1 -0.000000985 -0.000009228 0.000013801 12 1 -0.000014321 0.000010641 0.000025009 13 1 -0.000086199 0.000108192 0.000234650 14 1 -0.000085952 -0.000108093 0.000234328 15 1 -0.000258949 -0.000145832 -0.000377991 16 1 -0.000258860 0.000145938 -0.000377985 17 16 0.003907393 0.000000111 0.004247180 18 8 0.000432268 -0.000000020 -0.000401213 19 8 -0.000247022 -0.000000042 0.000982651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247180 RMS 0.000988998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004101 at pt 20 Maximum DWI gradient std dev = 0.054533594 at pt 27 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696140 0.734873 -0.668848 2 6 0 -0.696141 -0.734878 -0.668844 3 6 0 -1.847402 -1.414800 -0.076500 4 6 0 -2.895804 -0.725957 0.427087 5 6 0 -2.895803 0.725960 0.427083 6 6 0 -1.847400 1.414800 -0.076507 7 6 0 0.417806 1.430183 -1.036613 8 6 0 0.417804 -1.430191 -1.036605 9 1 0 -1.829247 -2.504774 -0.076418 10 1 0 -3.763816 -1.231069 0.849694 11 1 0 -3.763814 1.231076 0.849688 12 1 0 -1.829244 2.504774 -0.076431 13 1 0 1.147619 1.088661 -1.764284 14 1 0 1.147618 -1.088674 -1.764277 15 1 0 0.527333 -2.486691 -0.821506 16 1 0 0.527336 2.486683 -0.821520 17 16 0 1.783979 0.000000 0.368530 18 8 0 3.086229 -0.000002 -0.203970 19 8 0 1.376249 0.000010 1.728688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469751 0.000000 3 C 2.509457 1.462384 0.000000 4 C 2.858954 2.457572 1.351759 0.000000 5 C 2.457572 2.858954 2.436308 1.451917 0.000000 6 C 1.462384 2.509457 2.829600 2.436308 1.351759 7 C 1.363665 2.462442 3.761238 4.215610 3.690303 8 C 2.462442 1.363665 2.460325 3.690303 4.215609 9 H 3.482847 2.183445 1.090125 2.134304 3.439288 10 H 3.947345 3.458727 2.136407 1.089578 2.182203 11 H 3.458727 3.947345 3.395750 2.182203 1.089578 12 H 2.183445 3.482847 3.919616 3.439288 2.134304 13 H 2.173612 2.815090 4.252773 4.944108 4.613339 14 H 2.815090 2.173612 3.453273 4.613339 4.944108 15 H 3.449444 2.142205 2.709861 4.046855 4.857773 16 H 2.142205 3.449444 4.627743 4.857773 4.046855 17 S 2.786967 2.786967 3.922581 4.736118 4.736117 18 O 3.881039 3.881040 5.134064 6.058874 6.058873 19 O 3.253152 3.253155 3.956300 4.524558 4.524555 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761238 2.860374 0.000000 9 H 3.919616 4.631966 2.669444 0.000000 10 H 3.395750 5.303431 4.591701 2.494507 0.000000 11 H 2.136407 4.591702 5.303431 4.307760 2.462144 12 H 1.090125 2.669444 4.631966 5.009548 4.307760 13 H 3.453273 1.085711 2.721536 4.962197 6.027953 14 H 4.252773 2.721536 1.085711 3.703503 5.565546 15 H 4.627743 3.924305 1.083723 2.471630 4.773202 16 H 2.709862 1.083723 3.924305 5.569858 5.918498 17 S 3.922580 2.426166 2.426167 4.418968 5.703076 18 O 5.134063 3.139936 3.139938 5.518338 7.039094 19 O 3.956295 3.257437 3.257443 4.450568 5.358026 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565546 3.703503 0.000000 14 H 6.027953 4.962197 2.177334 0.000000 15 H 5.918498 5.569857 3.749230 1.796670 0.000000 16 H 4.773202 2.471630 1.796670 3.749229 4.973374 17 S 5.703076 4.418966 2.477707 2.477707 3.029683 18 O 7.039093 5.518337 2.716242 2.716242 3.621176 19 O 5.358023 4.450559 3.665827 3.665830 3.661669 16 17 18 19 16 H 0.000000 17 S 3.029681 0.000000 18 O 3.621174 1.422536 0.000000 19 O 3.661660 1.419955 2.580542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745213 0.6972195 0.6516935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098316042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318123939979E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.09D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052645 0.000357828 -0.000336981 2 6 0.000052642 -0.000357846 -0.000336966 3 6 -0.000141425 -0.000160145 0.000195518 4 6 -0.000024318 -0.000083745 0.000164053 5 6 -0.000024321 0.000083760 0.000164055 6 6 -0.000141426 0.000160143 0.000195519 7 6 -0.002754938 0.002283647 -0.003676063 8 6 -0.002754916 -0.002283675 -0.003676037 9 1 -0.000020849 -0.000013889 0.000035847 10 1 -0.000002403 0.000010721 0.000024785 11 1 -0.000002398 -0.000010719 0.000024785 12 1 -0.000020848 0.000013892 0.000035844 13 1 -0.000011524 0.000082096 0.000244951 14 1 -0.000011526 -0.000082100 0.000244947 15 1 -0.000408077 -0.000217201 -0.000587559 16 1 -0.000408078 0.000217201 -0.000587556 17 16 0.006247377 0.000000078 0.006827006 18 8 0.000712379 -0.000000016 -0.000608499 19 8 -0.000337996 -0.000000029 0.001652348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827006 RMS 0.001589320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030181752 at pt 12 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695174 0.736691 -0.670349 2 6 0 -0.695175 -0.736696 -0.670345 3 6 0 -1.848322 -1.415247 -0.075614 4 6 0 -2.895702 -0.726583 0.427622 5 6 0 -2.895701 0.726587 0.427619 6 6 0 -1.848320 1.415247 -0.075621 7 6 0 0.406653 1.438089 -1.049823 8 6 0 0.406651 -1.438097 -1.049815 9 1 0 -1.830047 -2.505299 -0.074960 10 1 0 -3.763951 -1.230753 0.850879 11 1 0 -3.763949 1.230761 0.850873 12 1 0 -1.830044 2.505298 -0.074973 13 1 0 1.151671 1.088947 -1.757616 14 1 0 1.151670 -1.088960 -1.757609 15 1 0 0.509908 -2.497325 -0.846059 16 1 0 0.509912 2.497318 -0.846073 17 16 0 1.792555 0.000000 0.377939 18 8 0 3.088248 -0.000002 -0.205606 19 8 0 1.375404 0.000010 1.733375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473387 0.000000 3 C 2.512826 1.464200 0.000000 4 C 2.861649 2.459258 1.350744 0.000000 5 C 2.459258 2.861649 2.436739 1.453170 0.000000 6 C 1.464200 2.512826 2.830494 2.436740 1.350744 7 C 1.360141 2.467330 3.765039 4.215946 3.687087 8 C 2.467330 1.360141 2.456521 3.687087 4.215946 9 H 3.486104 2.184118 1.090205 2.133550 3.439955 10 H 3.949983 3.460578 2.135899 1.089583 2.182702 11 H 3.460578 3.949983 3.395491 2.182702 1.089583 12 H 2.184118 3.486104 3.920588 3.439955 2.133550 13 H 2.171882 2.815311 4.254418 4.944962 4.613868 14 H 2.815311 2.171882 3.454783 4.613868 4.944962 15 H 3.455714 2.140775 2.706608 4.044252 4.859428 16 H 2.140775 3.455714 4.632821 4.859428 4.044252 17 S 2.798289 2.798289 3.932508 4.744486 4.744486 18 O 3.882395 3.882395 5.137075 6.061069 6.061068 19 O 3.256975 3.256978 3.958257 4.524962 4.524959 6 7 8 9 10 6 C 0.000000 7 C 2.456521 0.000000 8 C 3.765039 2.876186 0.000000 9 H 3.920588 4.637186 2.663096 0.000000 10 H 3.395492 5.303709 4.587979 2.494319 0.000000 11 H 2.135899 4.587980 5.303709 4.307584 2.461514 12 H 1.090205 2.663096 4.637185 5.010597 4.307584 13 H 3.454783 1.085321 2.728001 4.963928 6.028980 14 H 4.254418 2.728001 1.085321 3.705126 5.566655 15 H 4.632821 3.942038 1.083578 2.463747 4.769662 16 H 2.706608 1.083578 3.942038 5.576396 5.919803 17 S 3.932507 2.455061 2.455063 4.427741 5.710796 18 O 5.137074 3.157809 3.157810 5.521160 7.041558 19 O 3.958252 3.279137 3.279143 4.452142 5.357850 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566655 3.705126 0.000000 14 H 6.028980 4.963928 2.177907 0.000000 15 H 5.919802 5.576396 3.755548 1.796183 0.000000 16 H 4.769663 2.463747 1.796183 3.755548 4.994643 17 S 5.710795 4.427739 2.481358 2.481358 3.062677 18 O 7.041558 5.521158 2.710144 2.710144 3.646181 19 O 5.357846 4.452133 3.663723 3.663726 3.693135 16 17 18 19 16 H 0.000000 17 S 3.062675 0.000000 18 O 3.646179 1.421036 0.000000 19 O 3.693126 1.418176 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592978 0.6951109 0.6502219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978608681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238062855840E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081064 0.000411706 -0.000429426 2 6 0.000081066 -0.000411720 -0.000429420 3 6 -0.000208516 -0.000147287 0.000221226 4 6 -0.000027844 -0.000103854 0.000216518 5 6 -0.000027842 0.000103865 0.000216519 6 6 -0.000208513 0.000147288 0.000221221 7 6 -0.003402442 0.002601212 -0.004500137 8 6 -0.003402431 -0.002601239 -0.004500110 9 1 -0.000022962 -0.000012952 0.000043100 10 1 -0.000000784 0.000010509 0.000036466 11 1 -0.000000784 -0.000010508 0.000036466 12 1 -0.000022962 0.000012953 0.000043099 13 1 -0.000007618 0.000089764 0.000217898 14 1 -0.000007617 -0.000089764 0.000217899 15 1 -0.000514678 -0.000252992 -0.000739440 16 1 -0.000514678 0.000252989 -0.000739441 17 16 0.007668140 0.000000060 0.008437390 18 8 0.000876210 -0.000000013 -0.000698030 19 8 -0.000336808 -0.000000016 0.002128202 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437390 RMS 0.001946713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379787 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694543 0.738194 -0.671805 2 6 0 -0.694544 -0.738198 -0.671801 3 6 0 -1.849186 -1.415583 -0.074866 4 6 0 -2.895680 -0.727072 0.428253 5 6 0 -2.895678 0.727076 0.428250 6 6 0 -1.849184 1.415583 -0.074873 7 6 0 0.395812 1.445486 -1.063238 8 6 0 0.395810 -1.445494 -1.063230 9 1 0 -1.830786 -2.505696 -0.073487 10 1 0 -3.763983 -1.230484 0.852292 11 1 0 -3.763981 1.230491 0.852286 12 1 0 -1.830783 2.505696 -0.073500 13 1 0 1.154318 1.089958 -1.752677 14 1 0 1.154318 -1.089971 -1.752670 15 1 0 0.491709 -2.507590 -0.871904 16 1 0 0.491713 2.507582 -0.871918 17 16 0 1.801196 0.000000 0.387493 18 8 0 3.090267 -0.000002 -0.207123 19 8 0 1.374753 0.000010 1.738311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515610 1.465736 0.000000 4 C 2.863937 2.460740 1.349935 0.000000 5 C 2.460740 2.863937 2.437059 1.454148 0.000000 6 C 1.465736 2.515609 2.831166 2.437059 1.349935 7 C 1.357334 2.471958 3.768635 4.216452 3.684367 8 C 2.471958 1.357334 2.453114 3.684367 4.216452 9 H 3.488818 2.184737 1.090269 2.132896 3.440428 10 H 3.952218 3.462176 2.135493 1.089580 2.183072 11 H 3.462176 3.952218 3.395255 2.183072 1.089580 12 H 2.184737 3.488818 3.921322 3.440428 2.132896 13 H 2.170325 2.815802 4.256034 4.945760 4.614174 14 H 2.815802 2.170325 3.455732 4.614174 4.945760 15 H 3.461552 2.139622 2.703246 4.041665 4.860849 16 H 2.139622 3.461552 4.637491 4.860850 4.041665 17 S 2.809938 2.809939 3.942453 4.752992 4.752991 18 O 3.884025 3.884025 5.139997 6.063324 6.063323 19 O 3.261220 3.261223 3.960467 4.525649 4.525646 6 7 8 9 10 6 C 0.000000 7 C 2.453114 0.000000 8 C 3.768635 2.890980 0.000000 9 H 3.921322 4.642110 2.657320 0.000000 10 H 3.395255 5.304146 4.584685 2.494089 0.000000 11 H 2.135493 4.584685 5.304146 4.307365 2.460975 12 H 1.090269 2.657321 4.642110 5.011392 4.307365 13 H 3.455732 1.084923 2.734811 4.965809 6.029926 14 H 4.256034 2.734811 1.084923 3.706046 5.567338 15 H 4.637491 3.958865 1.083443 2.455903 4.766001 16 H 2.703247 1.083443 3.958865 5.582513 5.920894 17 S 3.942452 2.483778 2.483779 4.436475 5.718509 18 O 5.139996 3.175288 3.175290 5.523869 7.043948 19 O 3.960462 3.300970 3.300976 4.453836 5.357775 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567338 3.706046 0.000000 14 H 6.029926 4.965809 2.179929 0.000000 15 H 5.920894 5.582513 3.762601 1.795673 0.000000 16 H 4.766002 2.455903 1.795673 3.762600 5.015172 17 S 5.718508 4.436473 2.487325 2.487325 3.096586 18 O 7.043947 5.523868 2.706409 2.706409 3.671843 19 O 5.357772 4.453828 3.663820 3.663823 3.725727 16 17 18 19 16 H 0.000000 17 S 3.096584 0.000000 18 O 3.671841 1.419604 0.000000 19 O 3.725718 1.416531 2.593782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442867 0.6929157 0.6487669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831487738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146257752510E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 0.000048702 0.000396865 -0.000487287 2 6 0.000048705 -0.000396877 -0.000487279 3 6 -0.000241517 -0.000113937 0.000211563 4 6 -0.000040121 -0.000096480 0.000264024 5 6 -0.000040120 0.000096487 0.000264023 6 6 -0.000241513 0.000113939 0.000211560 7 6 -0.003696803 0.002621149 -0.004948633 8 6 -0.003696795 -0.002621177 -0.004948608 9 1 -0.000022649 -0.000010057 0.000046225 10 1 0.000001735 0.000009264 0.000046637 11 1 0.000001736 -0.000009262 0.000046638 12 1 -0.000022648 0.000010057 0.000046224 13 1 -0.000020965 0.000096668 0.000166468 14 1 -0.000020966 -0.000096668 0.000166469 15 1 -0.000577210 -0.000255151 -0.000832193 16 1 -0.000577211 0.000255147 -0.000832195 17 16 0.008398848 0.000000050 0.009317442 18 8 0.000956258 -0.000000008 -0.000692334 19 8 -0.000257465 -0.000000007 0.002441255 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317442 RMS 0.002128673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093798 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694214 0.739430 -0.673279 2 6 0 -0.694215 -0.739434 -0.673275 3 6 0 -1.850017 -1.415811 -0.074235 4 6 0 -2.895721 -0.727453 0.428986 5 6 0 -2.895720 0.727457 0.428982 6 6 0 -1.850015 1.415811 -0.074242 7 6 0 0.385221 1.452298 -1.076862 8 6 0 0.385219 -1.452307 -1.076853 9 1 0 -1.831469 -2.505973 -0.072026 10 1 0 -3.763917 -1.230263 0.853934 11 1 0 -3.763915 1.230270 0.853928 12 1 0 -1.831465 2.505972 -0.072038 13 1 0 1.155704 1.091408 -1.749409 14 1 0 1.155703 -1.091421 -1.749402 15 1 0 0.473002 -2.517271 -0.898754 16 1 0 0.473006 2.517264 -0.898768 17 16 0 1.809875 0.000000 0.397178 18 8 0 3.092283 -0.000002 -0.208481 19 8 0 1.374357 0.000010 1.743498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517895 1.467042 0.000000 4 C 2.865896 2.462062 1.349283 0.000000 5 C 2.462062 2.865896 2.437277 1.454909 0.000000 6 C 1.467042 2.517895 2.831622 2.437277 1.349283 7 C 1.355080 2.476238 3.771949 4.217045 3.682055 8 C 2.476238 1.355080 2.450072 3.682055 4.217045 9 H 3.491058 2.185292 1.090322 2.132318 3.440742 10 H 3.954130 3.463574 2.135167 1.089570 2.183350 11 H 3.463574 3.954130 3.395031 2.183350 1.089570 12 H 2.185292 3.491058 3.921828 3.440742 2.132318 13 H 2.168904 2.816425 4.257548 4.946484 4.614313 14 H 2.816425 2.168904 3.456265 4.614313 4.946484 15 H 3.466891 2.138678 2.699901 4.039138 4.862040 16 H 2.138678 3.466891 4.641699 4.862040 4.039139 17 S 2.821896 2.821897 3.952412 4.761600 4.761599 18 O 3.885918 3.885919 5.142846 6.065619 6.065619 19 O 3.265967 3.265970 3.962990 4.526666 4.526664 6 7 8 9 10 6 C 0.000000 7 C 2.450073 0.000000 8 C 3.771949 2.904605 0.000000 9 H 3.921828 4.646646 2.652092 0.000000 10 H 3.395031 5.304663 4.581765 2.493831 0.000000 11 H 2.135167 4.581765 5.304663 4.307116 2.460533 12 H 1.090322 2.652092 4.646646 5.011945 4.307116 13 H 3.456265 1.084530 2.741617 4.967692 6.030773 14 H 4.257548 2.741617 1.084530 3.706446 5.567701 15 H 4.641699 3.974533 1.083317 2.448304 4.762330 16 H 2.699901 1.083317 3.974533 5.588113 5.921776 17 S 3.952411 2.512290 2.512292 4.445159 5.726197 18 O 5.142845 3.192405 3.192406 5.526467 7.046257 19 O 3.962985 3.322945 3.322950 4.455714 5.357869 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567701 3.706446 0.000000 14 H 6.030773 4.967692 2.182829 0.000000 15 H 5.921776 5.588113 3.769915 1.795197 0.000000 16 H 4.762331 2.448304 1.795197 3.769915 5.034535 17 S 5.726196 4.445157 2.495385 2.495385 3.131026 18 O 7.046257 5.526465 2.704806 2.704806 3.697803 19 O 5.357865 4.455706 3.665973 3.665976 3.759074 16 17 18 19 16 H 0.000000 17 S 3.131024 0.000000 18 O 3.697802 1.418236 0.000000 19 O 3.759065 1.415010 2.600286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295233 0.6906364 0.6473348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674471452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493620096563E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016930 0.000349910 -0.000533076 2 6 -0.000016928 -0.000349922 -0.000533069 3 6 -0.000255221 -0.000074686 0.000185840 4 6 -0.000053367 -0.000078817 0.000306048 5 6 -0.000053366 0.000078825 0.000306048 6 6 -0.000255219 0.000074687 0.000185837 7 6 -0.003762044 0.002451496 -0.005135825 8 6 -0.003762037 -0.002451525 -0.005135802 9 1 -0.000021152 -0.000006564 0.000046268 10 1 0.000004503 0.000007574 0.000055058 11 1 0.000004504 -0.000007573 0.000055058 12 1 -0.000021151 0.000006565 0.000046267 13 1 -0.000042386 0.000097599 0.000107350 14 1 -0.000042386 -0.000097599 0.000107351 15 1 -0.000601927 -0.000234625 -0.000875650 16 1 -0.000601928 0.000234621 -0.000875651 17 16 0.008638780 0.000000044 0.009674480 18 8 0.000979512 -0.000000006 -0.000618231 19 8 -0.000121255 -0.000000003 0.002631697 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674480 RMS 0.002189450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585434 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694184 0.740441 -0.674837 2 6 0 -0.694185 -0.740446 -0.674833 3 6 0 -1.850832 -1.415942 -0.073705 4 6 0 -2.895812 -0.727749 0.429830 5 6 0 -2.895811 0.727753 0.429826 6 6 0 -1.850830 1.415942 -0.073712 7 6 0 0.374834 1.458464 -1.090702 8 6 0 0.374832 -1.458472 -1.090694 9 1 0 -1.832101 -2.506141 -0.070594 10 1 0 -3.763755 -1.230088 0.855813 11 1 0 -3.763753 1.230096 0.855807 12 1 0 -1.832097 2.506141 -0.070607 13 1 0 1.155930 1.093027 -1.747761 14 1 0 1.155930 -1.093040 -1.747754 15 1 0 0.454065 -2.526190 -0.926334 16 1 0 0.454068 2.526182 -0.926349 17 16 0 1.818571 0.000000 0.406982 18 8 0 3.094295 -0.000002 -0.209632 19 8 0 1.374280 0.000010 1.748947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867583 2.463250 1.348755 0.000000 5 C 2.463250 2.867583 2.437407 1.455502 0.000000 6 C 1.468156 2.519759 2.831885 2.437407 1.348755 7 C 1.353255 2.480112 3.774928 4.217661 3.680089 8 C 2.480112 1.353255 2.447377 3.680089 4.217661 9 H 3.492887 2.185780 1.090364 2.131803 3.440926 10 H 3.955773 3.464806 2.134905 1.089556 2.183560 11 H 3.464806 3.955773 3.394816 2.183560 1.089556 12 H 2.185780 3.492887 3.922130 3.440926 2.131803 13 H 2.167581 2.817042 4.258874 4.947094 4.614316 14 H 2.817042 2.167581 3.456490 4.614316 4.947094 15 H 3.471686 2.137899 2.696697 4.036737 4.863022 16 H 2.137899 3.471686 4.645418 4.863022 4.036737 17 S 2.834171 2.834171 3.962382 4.770277 4.770276 18 O 3.888090 3.888091 5.145643 6.067940 6.067940 19 O 3.271316 3.271319 3.965895 4.528067 4.528064 6 7 8 9 10 6 C 0.000000 7 C 2.447377 0.000000 8 C 3.774928 2.916936 0.000000 9 H 3.922130 4.650728 2.647407 0.000000 10 H 3.394816 5.305201 4.579187 2.493558 0.000000 11 H 2.134905 4.579187 5.305200 4.306851 2.460184 12 H 1.090364 2.647407 4.650728 5.012283 4.306851 13 H 3.456490 1.084151 2.748090 4.969430 6.031481 14 H 4.258874 2.748090 1.084151 3.706487 5.567822 15 H 4.645418 3.988829 1.083195 2.441157 4.758774 16 H 2.696697 1.083195 3.988829 5.593135 5.922474 17 S 3.962380 2.540581 2.540582 4.453788 5.733840 18 O 5.145642 3.209186 3.209187 5.528964 7.048484 19 O 3.965890 3.345084 3.345090 4.457847 5.358193 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567822 3.706487 0.000000 14 H 6.031482 4.969430 2.186067 0.000000 15 H 5.922474 5.593135 3.777047 1.794788 0.000000 16 H 4.758774 2.441157 1.794788 3.777047 5.052372 17 S 5.733840 4.453786 2.505338 2.505338 3.165635 18 O 7.048484 5.528962 2.705145 2.705145 3.723721 19 O 5.358190 4.457839 3.670058 3.670061 3.792836 16 17 18 19 16 H 0.000000 17 S 3.165633 0.000000 18 O 3.723719 1.416928 0.000000 19 O 3.792828 1.413599 2.606623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150240 0.6882729 0.6459292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518670969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480815337994E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 -0.000099381 0.000293298 -0.000579317 2 6 -0.000099380 -0.000293308 -0.000579312 3 6 -0.000259121 -0.000038559 0.000154550 4 6 -0.000063089 -0.000059802 0.000342656 5 6 -0.000063088 0.000059808 0.000342656 6 6 -0.000259118 0.000038560 0.000154547 7 6 -0.003681524 0.002168904 -0.005139641 8 6 -0.003681518 -0.002168933 -0.005139618 9 1 -0.000019188 -0.000003306 0.000044240 10 1 0.000007260 0.000005828 0.000061913 11 1 0.000007260 -0.000005827 0.000061913 12 1 -0.000019187 0.000003306 0.000044240 13 1 -0.000065119 0.000090640 0.000048643 14 1 -0.000065119 -0.000090640 0.000048644 15 1 -0.000596279 -0.000200421 -0.000879601 16 1 -0.000596279 0.000200416 -0.000879602 17 16 0.008533598 0.000000036 0.009660229 18 8 0.000965918 -0.000000003 -0.000497844 19 8 0.000053354 0.000000002 0.002730704 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660229 RMS 0.002167580 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= -0.0001838431 Current lowest Hessian eigenvalue = 0.0000546970 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307065 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46555 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694465 0.741265 -0.676548 2 6 0 -0.694466 -0.741270 -0.676543 3 6 0 -1.851647 -1.415993 -0.073263 4 6 0 -2.895938 -0.727980 0.430797 5 6 0 -2.895937 0.727984 0.430794 6 6 0 -1.851645 1.415993 -0.073270 7 6 0 0.364621 1.463929 -1.104768 8 6 0 0.364619 -1.463938 -1.104759 9 1 0 -1.832692 -2.506220 -0.069206 10 1 0 -3.763494 -1.229956 0.857950 11 1 0 -3.763492 1.229964 0.857944 12 1 0 -1.832689 2.506220 -0.069219 13 1 0 1.155078 1.094565 -1.747689 14 1 0 1.155077 -1.094578 -1.747682 15 1 0 0.435171 -2.534200 -0.954378 16 1 0 0.435174 2.534193 -0.954392 17 16 0 1.827259 0.000000 0.416894 18 8 0 3.096307 -0.000002 -0.210534 19 8 0 1.374590 0.000010 1.754673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521267 1.469104 0.000000 4 C 2.869038 2.464317 1.348325 0.000000 5 C 2.464317 2.869038 2.437468 1.455964 0.000000 6 C 1.469104 2.521267 2.831986 2.437468 1.348325 7 C 1.351769 2.483535 3.777539 4.218255 3.678424 8 C 2.483535 1.351769 2.445019 3.678424 4.218254 9 H 3.494365 2.186199 1.090399 2.131345 3.441012 10 H 3.957188 3.465893 2.134695 1.089538 2.183724 11 H 3.465893 3.957188 3.394611 2.183724 1.089538 12 H 2.186199 3.494365 3.922261 3.441012 2.131345 13 H 2.166327 2.817526 4.259929 4.947545 4.614205 14 H 2.817526 2.166327 3.456498 4.614205 4.947545 15 H 3.475909 2.137257 2.693750 4.034529 4.863828 16 H 2.137257 3.475909 4.648646 4.863828 4.034529 17 S 2.846784 2.846784 3.972359 4.778989 4.778988 18 O 3.890578 3.890579 5.148410 6.070277 6.070276 19 O 3.277390 3.277393 3.969260 4.529904 4.529902 6 7 8 9 10 6 C 0.000000 7 C 2.445020 0.000000 8 C 3.777539 2.927867 0.000000 9 H 3.922261 4.654316 2.643274 0.000000 10 H 3.394611 5.305715 4.576930 2.493283 0.000000 11 H 2.134695 4.576930 5.305715 4.306584 2.459920 12 H 1.090399 2.643275 4.654316 5.012440 4.306584 13 H 3.456498 1.083790 2.753928 4.970888 6.032006 14 H 4.259929 2.753928 1.083790 3.706316 5.567763 15 H 4.648646 4.001579 1.083076 2.434649 4.755456 16 H 2.693750 1.083076 4.001579 5.597547 5.923024 17 S 3.972358 2.568628 2.568630 4.462362 5.741414 18 O 5.148409 3.225656 3.225658 5.531377 7.050625 19 O 3.969255 3.367418 3.367423 4.460312 5.358809 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567763 3.706316 0.000000 14 H 6.032006 4.970888 2.189142 0.000000 15 H 5.923024 5.597547 3.783589 1.794467 0.000000 16 H 4.755456 2.434649 1.794467 3.783589 5.068393 17 S 5.741413 4.462360 2.517006 2.517006 3.200073 18 O 7.050624 5.531376 2.707267 2.707267 3.749281 19 O 5.358806 4.460304 3.675973 3.675976 3.826707 16 17 18 19 16 H 0.000000 17 S 3.200071 0.000000 18 O 3.749280 1.415680 0.000000 19 O 3.826698 1.412290 2.612728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007930 0.6858237 0.6445518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370645509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143021204559E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000190109 0.000238120 -0.000631131 2 6 -0.000190108 -0.000238129 -0.000631127 3 6 -0.000258547 -0.000010421 0.000122228 4 6 -0.000067233 -0.000043111 0.000374420 5 6 -0.000067232 0.000043116 0.000374420 6 6 -0.000258544 0.000010421 0.000122226 7 6 -0.003508809 0.001828152 -0.005014985 8 6 -0.003508804 -0.001828181 -0.005014966 9 1 -0.000017160 -0.000000720 0.000040931 10 1 0.000009961 0.000004270 0.000067576 11 1 0.000009962 -0.000004269 0.000067576 12 1 -0.000017159 0.000000720 0.000040931 13 1 -0.000085835 0.000076576 -0.000005322 14 1 -0.000085834 -0.000076577 -0.000005321 15 1 -0.000567721 -0.000159817 -0.000853437 16 1 -0.000567721 0.000159813 -0.000853438 17 16 0.008190196 0.000000030 0.009385733 18 8 0.000930101 0.000000000 -0.000349072 19 8 0.000250597 0.000000006 0.002762757 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385733 RMS 0.002090468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531719 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70982 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695082 0.741932 -0.678484 2 6 0 -0.695083 -0.741937 -0.678480 3 6 0 -1.852480 -1.415983 -0.072903 4 6 0 -2.896084 -0.728161 0.431905 5 6 0 -2.896083 0.728165 0.431901 6 6 0 -1.852478 1.415983 -0.072911 7 6 0 0.354565 1.468649 -1.119059 8 6 0 0.354563 -1.468658 -1.119050 9 1 0 -1.833253 -2.506229 -0.067870 10 1 0 -3.763123 -1.229861 0.860375 11 1 0 -3.763121 1.229868 0.860369 12 1 0 -1.833249 2.506229 -0.067883 13 1 0 1.153206 1.095796 -1.749157 14 1 0 1.153205 -1.095809 -1.749150 15 1 0 0.416585 -2.541194 -0.982624 16 1 0 0.416588 2.541186 -0.982638 17 16 0 1.835911 0.000000 0.426899 18 8 0 3.098327 -0.000002 -0.211139 19 8 0 1.375360 0.000010 1.760699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870287 2.465269 1.347976 0.000000 5 C 2.465269 2.870287 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831965 2.437479 1.347976 7 C 1.350549 2.486476 3.779761 4.218790 3.677025 8 C 2.486476 1.350549 2.442998 3.677024 4.218789 9 H 3.495545 2.186550 1.090427 2.130941 3.441029 10 H 3.958400 3.466845 2.134527 1.089516 2.183852 11 H 3.466845 3.958400 3.394418 2.183852 1.089516 12 H 2.186550 3.495545 3.922262 3.441029 2.130941 13 H 2.165116 2.817762 4.260635 4.947788 4.613991 14 H 2.817762 2.165116 3.456365 4.613991 4.947788 15 H 3.479543 2.136735 2.691161 4.032587 4.864500 16 H 2.136735 3.479543 4.651395 4.864500 4.032587 17 S 2.859766 2.859767 3.982341 4.787695 4.787695 18 O 3.893434 3.893435 5.151175 6.072618 6.072617 19 O 3.284325 3.284328 3.973170 4.532236 4.532233 6 7 8 9 10 6 C 0.000000 7 C 2.442998 0.000000 8 C 3.779761 2.937308 0.000000 9 H 3.922262 4.657382 2.639711 0.000000 10 H 3.394418 5.306173 4.574985 2.493021 0.000000 11 H 2.134527 4.574985 5.306173 4.306325 2.459729 12 H 1.090427 2.639711 4.657381 5.012457 4.306325 13 H 3.456365 1.083453 2.758857 4.971946 6.032299 14 H 4.260635 2.758857 1.083453 3.706065 5.567573 15 H 4.651395 4.012644 1.082955 2.428944 4.752494 16 H 2.691161 1.082955 4.012643 5.601338 5.923468 17 S 3.982340 2.596401 2.596403 4.470878 5.748882 18 O 5.151174 3.241834 3.241835 5.533731 7.052672 19 O 3.973165 3.389975 3.389980 4.463193 5.359773 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567573 3.706065 0.000000 14 H 6.032299 4.971946 2.191605 0.000000 15 H 5.923468 5.601338 3.789180 1.794244 0.000000 16 H 4.752494 2.428944 1.794244 3.789180 5.082381 17 S 5.748881 4.470876 2.530232 2.530232 3.234024 18 O 7.052672 5.533729 2.711046 2.711046 3.774200 19 O 5.359769 4.463185 3.683638 3.683641 3.860413 16 17 18 19 16 H 0.000000 17 S 3.234022 0.000000 18 O 3.774198 1.414491 0.000000 19 O 3.860404 1.411074 2.618541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868272 0.6832872 0.6432033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233651446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233479778217E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-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 -0.000283566 0.000189217 -0.000689087 2 6 -0.000283566 -0.000189226 -0.000689084 3 6 -0.000256531 0.000007960 0.000090140 4 6 -0.000065078 -0.000029923 0.000402064 5 6 -0.000065076 0.000029929 0.000402065 6 6 -0.000256528 -0.000007960 0.000090138 7 6 -0.003279805 0.001468638 -0.004801219 8 6 -0.003279800 -0.001468665 -0.004801204 9 1 -0.000015335 0.000001042 0.000036844 10 1 0.000012682 0.000003034 0.000072437 11 1 0.000012682 -0.000003033 0.000072437 12 1 -0.000015334 -0.000001042 0.000036844 13 1 -0.000102900 0.000057344 -0.000052312 14 1 -0.000102900 -0.000057345 -0.000052311 15 1 -0.000523248 -0.000118339 -0.000805624 16 1 -0.000523248 0.000118335 -0.000805625 17 16 0.007687775 0.000000026 0.008933017 18 8 0.000882511 0.000000002 -0.000186154 19 8 0.000457266 0.000000008 0.002746637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933017 RMS 0.001977874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030347 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696070 0.742467 -0.680723 2 6 0 -0.696071 -0.742472 -0.680719 3 6 0 -1.853348 -1.415933 -0.072628 4 6 0 -2.896233 -0.728303 0.433171 5 6 0 -2.896232 0.728307 0.433168 6 6 0 -1.853345 1.415933 -0.072635 7 6 0 0.344663 1.472590 -1.133564 8 6 0 0.344661 -1.472598 -1.133556 9 1 0 -1.833797 -2.506189 -0.066600 10 1 0 -3.762624 -1.229793 0.863136 11 1 0 -3.762622 1.229801 0.863130 12 1 0 -1.833793 2.506189 -0.066613 13 1 0 1.150366 1.096526 -1.752130 14 1 0 1.150365 -1.096540 -1.752123 15 1 0 0.398556 -2.547100 -1.010820 16 1 0 0.398559 2.547092 -1.010835 17 16 0 1.844496 0.000000 0.436976 18 8 0 3.100365 -0.000002 -0.211400 19 8 0 1.376663 0.000010 1.767047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 C 1.349544 2.488914 3.781587 4.219240 3.675867 8 C 2.488914 1.349544 2.441315 3.675867 4.219240 9 H 3.496475 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959427 3.394242 2.183956 1.089493 12 H 2.186838 3.496475 3.922176 3.441003 2.130592 13 H 2.163930 2.817652 4.260924 4.947777 4.613682 14 H 2.817652 2.163930 3.456154 4.613682 4.947777 15 H 3.482588 2.136318 2.689017 4.030976 4.865081 16 H 2.136319 3.482588 4.653696 4.865081 4.030976 17 S 2.873148 2.873149 3.992319 4.796347 4.796346 18 O 3.896722 3.896722 5.153968 6.074955 6.074954 19 O 3.292270 3.292273 3.977721 4.535119 4.535116 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781587 2.945188 0.000000 9 H 3.922176 4.659912 2.636737 0.000000 10 H 3.394242 5.306551 4.573349 2.492784 0.000000 11 H 2.134394 4.573349 5.306551 4.306087 2.459594 12 H 1.090448 2.636737 4.659912 5.012378 4.306087 13 H 3.456154 1.083146 2.762643 4.972504 6.032316 14 H 4.260924 2.762643 1.083146 3.705849 5.567296 15 H 4.653696 4.021924 1.082831 2.424175 4.749992 16 H 2.689017 1.082831 4.021924 5.604520 5.923856 17 S 3.992317 2.623855 2.623856 4.479331 5.756196 18 O 5.153967 3.257730 3.257731 5.536053 7.054617 19 O 3.977716 3.412779 3.412785 4.466581 5.361132 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567296 3.705849 0.000000 14 H 6.032316 4.972504 2.193066 0.000000 15 H 5.923856 5.604519 3.793517 1.794121 0.000000 16 H 4.749992 2.424175 1.794121 3.793516 5.094191 17 S 5.756195 4.479329 2.544871 2.544872 3.267197 18 O 7.054616 5.536052 2.716380 2.716380 3.798230 19 O 5.361129 4.466573 3.692989 3.692991 3.893714 16 17 18 19 16 H 0.000000 17 S 3.267195 0.000000 18 O 3.798228 1.413364 0.000000 19 O 3.893705 1.409949 2.624004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731184 0.6806625 0.6418835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108715585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318271189695E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375069 0.000148175 -0.000750909 2 6 -0.000375069 -0.000148183 -0.000750906 3 6 -0.000254806 0.000017004 0.000057867 4 6 -0.000056676 -0.000020277 0.000426296 5 6 -0.000056675 0.000020282 0.000426295 6 6 -0.000254803 -0.000017004 0.000057866 7 6 -0.003019700 0.001118768 -0.004527555 8 6 -0.003019697 -0.001118794 -0.004527542 9 1 -0.000013886 0.000002001 0.000032193 10 1 0.000015517 0.000002157 0.000076800 11 1 0.000015517 -0.000002156 0.000076800 12 1 -0.000013886 -0.000002001 0.000032193 13 1 -0.000115672 0.000035395 -0.000091165 14 1 -0.000115672 -0.000035396 -0.000091164 15 1 -0.000469123 -0.000079897 -0.000743550 16 1 -0.000469123 0.000079893 -0.000743551 17 16 0.007086020 0.000000023 0.008363966 18 8 0.000830352 0.000000002 -0.000020344 19 8 0.000662451 0.000000010 0.002696411 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363966 RMS 0.001844313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660238 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697465 0.742892 -0.683338 2 6 0 -0.697466 -0.742897 -0.683333 3 6 0 -1.854268 -1.415866 -0.072448 4 6 0 -2.896363 -0.728416 0.434619 5 6 0 -2.896362 0.728420 0.434616 6 6 0 -1.854265 1.415866 -0.072455 7 6 0 0.334919 1.475731 -1.148259 8 6 0 0.334917 -1.475739 -1.148250 9 1 0 -1.834341 -2.506123 -0.065420 10 1 0 -3.761970 -1.229745 0.866288 11 1 0 -3.761968 1.229753 0.866282 12 1 0 -1.834337 2.506123 -0.065433 13 1 0 1.146607 1.096601 -1.756560 14 1 0 1.146607 -1.096615 -1.756553 15 1 0 0.381306 -2.551885 -1.038723 16 1 0 0.381310 2.551877 -1.038738 17 16 0 1.852971 0.000000 0.447098 18 8 0 3.102433 -0.000002 -0.211271 19 8 0 1.378577 0.000010 1.773742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872233 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 C 1.348711 2.490839 3.783019 4.219590 3.674934 8 C 2.490839 1.348711 2.439972 3.674934 4.219590 9 H 3.497200 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184039 1.089470 12 H 2.187069 3.497200 3.922046 3.440958 2.130299 13 H 2.162758 2.817122 4.260748 4.947480 4.613286 14 H 2.817122 2.162758 3.455919 4.613286 4.947481 15 H 3.485054 2.135999 2.687381 4.029751 4.865618 16 H 2.135999 3.485054 4.655589 4.865618 4.029751 17 S 2.886953 2.886954 4.002277 4.804885 4.804884 18 O 3.900508 3.900509 5.156823 6.077278 6.077278 19 O 3.301373 3.301376 3.983015 4.538608 4.538606 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783019 2.951470 0.000000 9 H 3.922046 4.661908 2.634367 0.000000 10 H 3.394088 5.306834 4.572019 2.492584 0.000000 11 H 2.134290 4.572019 5.306834 4.305878 2.459498 12 H 1.090462 2.634367 4.661908 5.012247 4.305878 13 H 3.455919 1.082870 2.765108 4.972488 6.032027 14 H 4.260748 2.765108 1.082870 3.705765 5.566968 15 H 4.655588 4.029372 1.082700 2.420435 4.748037 16 H 2.687381 1.082700 4.029372 5.607122 5.924234 17 S 4.002276 2.650930 2.650931 4.487717 5.763294 18 O 5.156822 3.273357 3.273358 5.538379 7.056445 19 O 3.983009 3.435850 3.435855 4.470577 5.362927 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566968 3.705765 0.000000 14 H 6.032027 4.972488 2.193216 0.000000 15 H 5.924234 5.607122 3.796371 1.794095 0.000000 16 H 4.748037 2.420435 1.794095 3.796371 5.103762 17 S 5.763293 4.487714 2.560780 2.560780 3.299331 18 O 7.056445 5.538378 2.723181 2.723180 3.821166 19 O 5.362924 4.470569 3.703965 3.703968 3.926408 16 17 18 19 16 H 0.000000 17 S 3.299329 0.000000 18 O 3.821165 1.412305 0.000000 19 O 3.926399 1.408912 2.629060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596560 0.6779503 0.6405916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995444372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396795602052E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-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 -0.000460126 0.000114923 -0.000812735 2 6 -0.000460126 -0.000114932 -0.000812733 3 6 -0.000254309 0.000018510 0.000024397 4 6 -0.000042553 -0.000013771 0.000447637 5 6 -0.000042551 0.000013776 0.000447638 6 6 -0.000254306 -0.000018511 0.000024397 7 6 -0.002746948 0.000798914 -0.004216302 8 6 -0.002746946 -0.000798940 -0.004216293 9 1 -0.000012955 0.000002306 0.000026991 10 1 0.000018546 0.000001619 0.000080834 11 1 0.000018546 -0.000001618 0.000080834 12 1 -0.000012954 -0.000002306 0.000026991 13 1 -0.000124045 0.000013173 -0.000121420 14 1 -0.000124046 -0.000013174 -0.000121420 15 1 -0.000410774 -0.000046958 -0.000673540 16 1 -0.000410775 0.000046954 -0.000673541 17 16 0.006430856 0.000000019 0.007726245 18 8 0.000778153 0.000000003 0.000139663 19 8 0.000857313 0.000000011 0.002622358 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726245 RMS 0.001700579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331771 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699301 0.743225 -0.686396 2 6 0 -0.699302 -0.743230 -0.686392 3 6 0 -1.855259 -1.415800 -0.072385 4 6 0 -2.896451 -0.728507 0.436274 5 6 0 -2.896450 0.728512 0.436270 6 6 0 -1.855257 1.415800 -0.072392 7 6 0 0.325345 1.478076 -1.163100 8 6 0 0.325343 -1.478085 -1.163092 9 1 0 -1.834910 -2.506051 -0.064369 10 1 0 -3.761126 -1.229709 0.869896 11 1 0 -3.761124 1.229716 0.869890 12 1 0 -1.834906 2.506051 -0.064382 13 1 0 1.141992 1.095921 -1.762376 14 1 0 1.141991 -1.095934 -1.762369 15 1 0 0.365017 -2.555564 -1.066101 16 1 0 0.365020 2.555555 -1.066116 17 16 0 1.861291 0.000000 0.457229 18 8 0 3.104544 -0.000002 -0.210707 19 8 0 1.381175 0.000010 1.780806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437392 1.347288 7 C 1.348018 2.492258 3.784074 4.219832 3.674207 8 C 2.492258 1.348018 2.438964 3.674207 4.219831 9 H 3.497759 2.187249 1.090470 2.130064 3.440915 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393959 2.184107 1.089447 12 H 2.187249 3.497759 3.921912 3.440915 2.130064 13 H 2.161593 2.816128 4.260085 4.946880 4.612813 14 H 2.816128 2.161593 3.455701 4.612813 4.946880 15 H 3.486969 2.135769 2.686291 4.028950 4.866152 16 H 2.135769 3.486969 4.657124 4.866152 4.028950 17 S 2.901187 2.901188 4.012197 4.813239 4.813238 18 O 3.904856 3.904857 5.159774 6.079577 6.079576 19 O 3.311772 3.311775 3.989153 4.542752 4.542749 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784074 2.956162 0.000000 9 H 3.921912 4.663387 2.632603 0.000000 10 H 3.393960 5.307016 4.570991 2.492431 0.000000 11 H 2.134210 4.570991 5.307016 4.305705 2.459425 12 H 1.090470 2.632603 4.663387 5.012101 4.305705 13 H 3.455701 1.082630 2.766146 4.971858 6.031416 14 H 4.260085 2.766146 1.082630 3.705883 5.566621 15 H 4.657124 4.035001 1.082562 2.417767 4.746687 16 H 2.686291 1.082562 4.035001 5.609193 5.924648 17 S 4.012196 2.677556 2.677557 4.496027 5.770100 18 O 5.159773 3.288726 3.288727 5.540749 7.058138 19 O 3.989148 3.459197 3.459202 4.475290 5.365187 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566621 3.705883 0.000000 14 H 6.031416 4.971858 2.191855 0.000000 15 H 5.924647 5.609193 3.797608 1.794156 0.000000 16 H 4.746687 2.417767 1.794156 3.797608 5.111119 17 S 5.770099 4.496025 2.577805 2.577805 3.330207 18 O 7.058137 5.540748 2.731361 2.731361 3.842864 19 O 5.365183 4.475281 3.716499 3.716502 3.958335 16 17 18 19 16 H 0.000000 17 S 3.330205 0.000000 18 O 3.842862 1.411318 0.000000 19 O 3.958326 1.407965 2.633652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464268 0.6751545 0.6393261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892659417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468883851119E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534622 0.000088671 -0.000870021 2 6 -0.000534622 -0.000088679 -0.000870019 3 6 -0.000255325 0.000014956 -0.000011263 4 6 -0.000023645 -0.000009707 0.000466367 5 6 -0.000023644 0.000009711 0.000466367 6 6 -0.000255321 -0.000014957 -0.000011263 7 6 -0.002475311 0.000522837 -0.003885136 8 6 -0.002475309 -0.000522861 -0.003885129 9 1 -0.000012646 0.000002144 0.000021151 10 1 0.000021795 0.000001359 0.000084571 11 1 0.000021795 -0.000001358 0.000084571 12 1 -0.000012646 -0.000002144 0.000021152 13 1 -0.000128255 -0.000007136 -0.000143125 14 1 -0.000128255 0.000007135 -0.000143125 15 1 -0.000352682 -0.000020752 -0.000600754 16 1 -0.000352683 0.000020748 -0.000600754 17 16 0.005757910 0.000000014 0.007057251 18 8 0.000728673 0.000000006 0.000287099 19 8 0.001034793 0.000000012 0.002532060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057251 RMS 0.001554698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994995 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68684 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701598 0.743482 -0.689955 2 6 0 -0.701599 -0.743487 -0.689951 3 6 0 -1.856342 -1.415752 -0.072469 4 6 0 -2.896472 -0.728584 0.438160 5 6 0 -2.896471 0.728588 0.438157 6 6 0 -1.856340 1.415752 -0.072477 7 6 0 0.315955 1.479661 -1.178031 8 6 0 0.315953 -1.479670 -1.178022 9 1 0 -1.835539 -2.505987 -0.063509 10 1 0 -3.760053 -1.229676 0.874028 11 1 0 -3.760051 1.229684 0.874022 12 1 0 -1.835535 2.505987 -0.063522 13 1 0 1.136597 1.094449 -1.769471 14 1 0 1.136596 -1.094462 -1.769464 15 1 0 0.349812 -2.558193 -1.092747 16 1 0 0.349815 2.558184 -1.092761 17 16 0 1.869402 0.000000 0.467323 18 8 0 3.106713 -0.000002 -0.209672 19 8 0 1.384525 0.000010 1.788254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347439 2.493195 3.784779 4.219965 3.673670 8 C 2.493195 1.347439 2.438278 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469374 2.134150 1.089425 2.184161 11 H 3.469374 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 H 2.160438 2.814664 4.258944 4.945981 4.612278 14 H 2.814664 2.160438 3.455531 4.612278 4.945981 15 H 3.488375 2.135619 2.685750 4.028586 4.866718 16 H 2.135619 3.488375 4.658357 4.866718 4.028586 17 S 2.915836 2.915836 4.022051 4.821332 4.821331 18 O 3.909818 3.909818 5.162857 6.081838 6.081837 19 O 3.323579 3.323582 3.996234 4.547585 4.547583 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784779 2.959331 0.000000 9 H 3.921804 4.664384 2.631423 0.000000 10 H 3.393860 5.307099 4.570256 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631423 4.664384 5.011974 4.305572 13 H 3.455531 1.082424 2.765747 4.970617 6.030491 14 H 4.258944 2.765746 1.082424 3.706248 5.566283 15 H 4.658357 4.038896 1.082418 2.416157 4.745962 16 H 2.685750 1.082418 4.038896 5.610790 5.925130 17 S 4.022050 2.703661 2.703662 4.504259 5.776528 18 O 5.162856 3.303854 3.303855 5.543210 7.059673 19 O 3.996229 3.482823 3.482828 4.480832 5.367925 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566283 3.706248 0.000000 14 H 6.030491 4.970617 2.188911 0.000000 15 H 5.925130 5.610790 3.797206 1.794291 0.000000 16 H 4.745962 2.416157 1.794291 3.797206 5.116377 17 S 5.776527 4.504256 2.595780 2.595780 3.359661 18 O 7.059672 5.543209 2.740832 2.740832 3.863245 19 O 5.367922 4.480824 3.730506 3.730509 3.989385 16 17 18 19 16 H 0.000000 17 S 3.359659 0.000000 18 O 3.863243 1.410412 0.000000 19 O 3.989377 1.407112 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334149 0.6722817 0.6380848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798539681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534671280951E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595120 0.000068296 -0.000918436 2 6 -0.000595122 -0.000068304 -0.000918435 3 6 -0.000257706 0.000008917 -0.000049494 4 6 -0.000001149 -0.000007433 0.000482391 5 6 -0.000001147 0.000007437 0.000482391 6 6 -0.000257703 -0.000008918 -0.000049495 7 6 -0.002214983 0.000298342 -0.003548211 8 6 -0.002214981 -0.000298364 -0.003548207 9 1 -0.000013017 0.000001713 0.000014605 10 1 0.000025229 0.000001300 0.000087903 11 1 0.000025229 -0.000001300 0.000087903 12 1 -0.000013017 -0.000001713 0.000014605 13 1 -0.000128825 -0.000023824 -0.000156761 14 1 -0.000128825 0.000023823 -0.000156761 15 1 -0.000298246 -0.000001483 -0.000529193 16 1 -0.000298247 0.000001480 -0.000529194 17 16 0.005094821 0.000000010 0.006386404 18 8 0.000683188 0.000000008 0.000417020 19 8 0.001189623 0.000000013 0.002430966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386404 RMS 0.001412512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632001 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93108 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704363 0.743677 -0.694054 2 6 0 -0.704364 -0.743682 -0.694050 3 6 0 -1.857535 -1.415731 -0.072742 4 6 0 -2.896398 -0.728650 0.440303 5 6 0 -2.896397 0.728654 0.440299 6 6 0 -1.857533 1.415730 -0.072749 7 6 0 0.306762 1.480551 -1.192980 8 6 0 0.306760 -1.480560 -1.192971 9 1 0 -1.836270 -2.505944 -0.062921 10 1 0 -3.758709 -1.229643 0.878742 11 1 0 -3.758707 1.229651 0.878736 12 1 0 -1.836266 2.505944 -0.062934 13 1 0 1.130516 1.092225 -1.777705 14 1 0 1.130516 -1.092238 -1.777698 15 1 0 0.335747 -2.559876 -1.118482 16 1 0 0.335751 2.559867 -1.118497 17 16 0 1.877252 0.000001 0.477334 18 8 0 3.108951 -0.000002 -0.208135 19 8 0 1.388679 0.000010 1.796095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346953 2.493696 3.785177 4.220002 3.673306 8 C 2.493696 1.346953 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440890 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 H 2.159298 2.812765 4.257369 4.944814 4.611698 14 H 2.812765 2.159298 3.455426 4.611698 4.944814 15 H 3.489331 2.135540 2.685727 4.028642 4.867338 16 H 2.135540 3.489331 4.659343 4.867338 4.028642 17 S 2.930859 2.930860 4.031812 4.829082 4.829081 18 O 3.915423 3.915423 5.166101 6.084046 6.084045 19 O 3.336870 3.336873 4.004344 4.553131 4.553128 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785177 2.961112 0.000000 9 H 3.921745 4.664951 2.630780 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090465 2.630780 4.664951 5.011889 4.305480 13 H 3.455426 1.082253 2.764003 4.968815 6.029287 14 H 4.257369 2.764003 1.082253 3.706864 5.565974 15 H 4.659343 4.041217 1.082271 2.415528 4.745840 16 H 2.685727 1.082271 4.041217 5.611983 5.925702 17 S 4.031811 2.729179 2.729180 4.512414 5.782491 18 O 5.166100 3.318768 3.318769 5.545813 7.061025 19 O 4.004339 3.506724 3.506729 4.487320 5.371143 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565974 3.706864 0.000000 14 H 6.029288 4.968815 2.184463 0.000000 15 H 5.925702 5.611983 3.795269 1.794486 0.000000 16 H 4.745840 2.415528 1.794486 3.795269 5.119742 17 S 5.782490 4.512412 2.614530 2.614530 3.387599 18 O 7.061024 5.545811 2.751493 2.751493 3.882311 19 O 5.371140 4.487312 3.745881 3.745884 4.019507 16 17 18 19 16 H 0.000000 17 S 3.387597 0.000000 18 O 3.882310 1.409593 0.000000 19 O 4.019499 1.406355 2.641264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206008 0.6693422 0.6368647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710737398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594493042297E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639403 0.000052674 -0.000954595 2 6 -0.000639404 -0.000052682 -0.000954595 3 6 -0.000261012 0.000002604 -0.000089737 4 6 0.000023556 -0.000006368 0.000495225 5 6 0.000023557 0.000006372 0.000495225 6 6 -0.000261009 -0.000002605 -0.000089736 7 6 -0.001973112 0.000127680 -0.003216727 8 6 -0.001973112 -0.000127700 -0.003216724 9 1 -0.000014048 0.000001181 0.000007401 10 1 0.000028755 0.000001370 0.000090629 11 1 0.000028755 -0.000001369 0.000090629 12 1 -0.000014048 -0.000001181 0.000007401 13 1 -0.000126359 -0.000035870 -0.000163258 14 1 -0.000126358 0.000035868 -0.000163258 15 1 -0.000249731 0.000011401 -0.000461713 16 1 -0.000249731 -0.000011403 -0.000461713 17 16 0.004462530 0.000000006 0.005736474 18 8 0.000641888 0.000000009 0.000526115 19 8 0.001318288 0.000000014 0.002322956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736474 RMS 0.001278055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245285 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17532 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707582 0.743824 -0.698710 2 6 0 -0.707583 -0.743829 -0.698706 3 6 0 -1.858855 -1.415740 -0.073245 4 6 0 -2.896202 -0.728708 0.442720 5 6 0 -2.896201 0.728712 0.442716 6 6 0 -1.858852 1.415740 -0.073252 7 6 0 0.297771 1.480847 -1.207871 8 6 0 0.297769 -1.480856 -1.207863 9 1 0 -1.837152 -2.505928 -0.062701 10 1 0 -3.757053 -1.229607 0.884086 11 1 0 -3.757051 1.229614 0.884080 12 1 0 -1.837148 2.505928 -0.062714 13 1 0 1.123862 1.089358 -1.786906 14 1 0 1.123861 -1.089372 -1.786899 15 1 0 0.322804 -2.560752 -1.143171 16 1 0 0.322807 2.560743 -1.143186 17 16 0 1.884791 0.000001 0.487213 18 8 0 3.111267 -0.000002 -0.206084 19 8 0 1.393674 0.000010 1.804327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437412 1.457421 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346544 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.158182 2.810506 4.255438 4.943431 4.611094 14 H 2.810506 2.158182 3.455390 4.611094 4.943431 15 H 3.489908 2.135522 2.686155 4.029074 4.868019 16 H 2.135522 3.489908 4.660133 4.868019 4.029074 17 S 2.946198 2.946199 4.041450 4.836413 4.836412 18 O 3.921678 3.921679 5.169532 6.086185 6.086184 19 O 3.351676 3.351679 4.013548 4.559391 4.559388 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 4.569568 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 3.455390 1.082114 2.761109 4.966545 6.027862 14 H 4.255438 2.761109 1.082114 3.707706 5.565711 15 H 4.660133 4.042194 1.082122 2.415746 4.746256 16 H 2.686155 1.082122 4.042194 5.612845 5.926368 17 S 4.041448 2.754060 2.754062 4.520502 5.787905 18 O 5.169531 3.333504 3.333505 5.548610 7.062167 19 O 4.013542 3.530895 3.530900 4.494859 5.374829 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565711 3.707706 0.000000 14 H 6.027862 4.966545 2.178730 0.000000 15 H 5.926368 5.612845 3.792017 1.794725 0.000000 16 H 4.746256 2.415746 1.794725 3.792017 5.121495 17 S 5.787904 4.520500 2.633882 2.633882 3.414002 18 O 7.062166 5.548608 2.763238 2.763238 3.900140 19 O 5.374825 4.494850 3.762504 3.762506 4.048704 16 17 18 19 16 H 0.000000 17 S 3.414000 0.000000 18 O 3.900139 1.408866 0.000000 19 O 4.048696 1.405697 2.644216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079617 0.6663485 0.6356618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626481609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648799380861E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-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 -0.000666773 0.000040794 -0.000976502 2 6 -0.000666774 -0.000040802 -0.000976501 3 6 -0.000264603 -0.000002436 -0.000130498 4 6 0.000048995 -0.000006093 0.000504050 5 6 0.000048998 0.000006096 0.000504051 6 6 -0.000264600 0.000002434 -0.000130498 7 6 -0.001753992 0.000008101 -0.002899244 8 6 -0.001753992 -0.000008120 -0.002899243 9 1 -0.000015623 0.000000676 -0.000000224 10 1 0.000032236 0.000001506 0.000092518 11 1 0.000032236 -0.000001505 0.000092518 12 1 -0.000015623 -0.000000676 -0.000000224 13 1 -0.000121592 -0.000042990 -0.000163861 14 1 -0.000121592 0.000042988 -0.000163862 15 1 -0.000208298 0.000018917 -0.000400094 16 1 -0.000208298 -0.000018919 -0.000400095 17 16 0.003876098 0.000000002 0.005124362 18 8 0.000604195 0.000000011 0.000612595 19 8 0.001419000 0.000000015 0.002210751 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124362 RMS 0.001153864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854645 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41956 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711226 0.743933 -0.703922 2 6 0 -0.711227 -0.743938 -0.703918 3 6 0 -1.860314 -1.415779 -0.074021 4 6 0 -2.895862 -0.728760 0.445421 5 6 0 -2.895861 0.728765 0.445418 6 6 0 -1.860312 1.415779 -0.074028 7 6 0 0.288979 1.480669 -1.222631 8 6 0 0.288977 -1.480679 -1.222622 9 1 0 -1.838234 -2.505940 -0.062946 10 1 0 -3.755051 -1.229566 0.890082 11 1 0 -3.755049 1.229574 0.890076 12 1 0 -1.838230 2.505940 -0.062959 13 1 0 1.116748 1.086015 -1.796889 14 1 0 1.116748 -1.086029 -1.796882 15 1 0 0.310897 -2.560985 -1.166722 16 1 0 0.310901 2.560976 -1.166737 17 16 0 1.891980 0.000001 0.496919 18 8 0 3.113665 -0.000002 -0.203520 19 8 0 1.399525 0.000010 1.812938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219857 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219856 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157101 2.807990 4.253251 4.941904 4.610488 14 H 2.807990 2.157101 3.455413 4.610488 4.941904 15 H 3.490186 2.135553 2.686941 4.029809 4.868752 16 H 2.135553 3.490186 4.660770 4.868752 4.029809 17 S 2.961779 2.961780 4.050940 4.843261 4.843261 18 O 3.928565 3.928566 5.173167 6.088237 6.088236 19 O 3.367978 3.367981 4.023882 4.566351 4.566348 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961348 0.000000 9 H 3.921797 4.665079 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665079 5.011881 4.305403 13 H 3.455413 1.082002 2.757336 4.963932 6.026289 14 H 4.253251 2.757336 1.082002 3.708719 5.565501 15 H 4.660770 4.042100 1.081974 2.416633 4.747110 16 H 2.686941 1.081974 4.042100 5.613446 5.927114 17 S 4.050939 2.778281 2.778282 4.528541 5.792700 18 O 5.173166 3.348108 3.348109 5.551647 7.063077 19 O 4.023876 3.555326 3.555331 4.503533 5.378957 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565501 3.708720 0.000000 14 H 6.026289 4.963932 2.172043 0.000000 15 H 5.927114 5.613445 3.787758 1.794991 0.000000 16 H 4.747111 2.416633 1.794991 3.787758 5.121960 17 S 5.792699 4.528539 2.653671 2.653671 3.438920 18 O 7.063076 5.551645 2.775956 2.775956 3.916873 19 O 5.378953 4.503525 3.780241 3.780244 4.077031 16 17 18 19 16 H 0.000000 17 S 3.438918 0.000000 18 O 3.916871 1.408236 0.000000 19 O 4.077022 1.405140 2.646579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954740 0.6633148 0.6344717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542942110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698091575845E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-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 -0.000678101 0.000031786 -0.000983627 2 6 -0.000678102 -0.000031794 -0.000983627 3 6 -0.000267751 -0.000005422 -0.000169576 4 6 0.000073695 -0.000006319 0.000507908 5 6 0.000073696 0.000006323 0.000507908 6 6 -0.000267748 0.000005420 -0.000169576 7 6 -0.001559437 -0.000067072 -0.002601929 8 6 -0.001559438 0.000067055 -0.002601929 9 1 -0.000017547 0.000000281 -0.000007869 10 1 0.000035508 0.000001667 0.000093351 11 1 0.000035508 -0.000001667 0.000093351 12 1 -0.000017546 -0.000000281 -0.000007868 13 1 -0.000115228 -0.000045594 -0.000160009 14 1 -0.000115228 0.000045592 -0.000160009 15 1 -0.000174132 0.000022280 -0.000345216 16 1 -0.000174131 -0.000022282 -0.000345216 17 16 0.003345331 -0.000000001 0.004561606 18 8 0.000569118 0.000000012 0.000676003 19 8 0.001491532 0.000000015 0.002096324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561606 RMS 0.001041250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483602 at pt 47 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66381 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715250 0.744012 -0.709663 2 6 0 -0.715251 -0.744018 -0.709659 3 6 0 -1.861921 -1.415840 -0.075102 4 6 0 -2.895360 -0.728808 0.448407 5 6 0 -2.895358 0.728812 0.448403 6 6 0 -1.861919 1.415840 -0.075109 7 6 0 0.280375 1.480151 -1.237191 8 6 0 0.280374 -1.480160 -1.237183 9 1 0 -1.839560 -2.505977 -0.063738 10 1 0 -3.752683 -1.229522 0.896727 11 1 0 -3.752681 1.229530 0.896721 12 1 0 -1.839556 2.505977 -0.063751 13 1 0 1.109291 1.082388 -1.807471 14 1 0 1.109290 -1.082402 -1.807463 15 1 0 0.299898 -2.560744 -1.189087 16 1 0 0.299901 2.560735 -1.189102 17 16 0 1.898794 0.000001 0.506421 18 8 0 3.116144 -0.000002 -0.200464 19 8 0 1.406224 0.000010 1.821909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 C 1.345903 2.493288 3.785056 4.219719 3.673013 8 C 2.493288 1.345903 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.156067 2.805334 4.250923 4.940307 4.609902 14 H 2.805334 2.156067 3.455481 4.609902 4.940307 15 H 3.490242 2.135620 2.687978 4.030762 4.869519 16 H 2.135620 3.490242 4.661289 4.869519 4.030763 17 S 2.977522 2.977523 4.060265 4.849581 4.849580 18 O 3.936041 3.936041 5.177011 6.090186 6.090185 19 O 3.385712 3.385715 4.035351 4.573982 4.573979 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664797 2.631234 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631234 4.664797 5.011955 4.305408 13 H 3.455481 1.081912 2.752995 4.961117 6.024649 14 H 4.250923 2.752995 1.081912 3.709833 5.565346 15 H 4.661289 4.041228 1.081830 2.417992 4.748282 16 H 2.687978 1.081830 4.041228 5.613850 5.927914 17 S 4.060264 2.801840 2.801841 4.536551 5.796832 18 O 5.177010 3.362624 3.362625 5.554962 7.063733 19 O 4.035345 3.580007 3.580012 4.513397 5.383497 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565346 3.709833 0.000000 14 H 6.024650 4.961117 2.164789 0.000000 15 H 5.927914 5.613850 3.782846 1.795272 0.000000 16 H 4.748282 2.417992 1.795272 3.782846 5.121478 17 S 5.796831 4.536549 2.673756 2.673756 3.462460 18 O 7.063733 5.554960 2.789534 2.789534 3.932686 19 O 5.383493 4.513388 3.798961 3.798964 4.104573 16 17 18 19 16 H 0.000000 17 S 3.462458 0.000000 18 O 3.932684 1.407702 0.000000 19 O 4.104565 1.404683 2.648361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831159 0.6602553 0.6332894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457795499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742877558253E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675495 0.000024936 -0.000976709 2 6 -0.000675497 -0.000024944 -0.000976710 3 6 -0.000269751 -0.000006247 -0.000204525 4 6 0.000096285 -0.000006876 0.000505925 5 6 0.000096287 0.000006880 0.000505925 6 6 -0.000269748 0.000006245 -0.000204525 7 6 -0.001389250 -0.000106952 -0.002328794 8 6 -0.001389251 0.000106936 -0.002328795 9 1 -0.000019573 0.000000040 -0.000015042 10 1 0.000038398 0.000001829 0.000092979 11 1 0.000038398 -0.000001829 0.000092978 12 1 -0.000019573 -0.000000040 -0.000015042 13 1 -0.000107915 -0.000044583 -0.000153138 14 1 -0.000107916 0.000044582 -0.000153139 15 1 -0.000146690 0.000022698 -0.000297277 16 1 -0.000146690 -0.000022700 -0.000297277 17 16 0.002875475 -0.000000003 0.004054971 18 8 0.000535526 0.000000012 0.000717012 19 8 0.001536979 0.000000016 0.001981182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054971 RMS 0.000940576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157226 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90806 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719602 0.744071 -0.715892 2 6 0 -0.719603 -0.744076 -0.715888 3 6 0 -1.863676 -1.415917 -0.076505 4 6 0 -2.894686 -0.728850 0.451660 5 6 0 -2.894684 0.728855 0.451656 6 6 0 -1.863674 1.415917 -0.076513 7 6 0 0.271945 1.479418 -1.251501 8 6 0 0.271943 -1.479427 -1.251492 9 1 0 -1.841159 -2.506035 -0.065130 10 1 0 -3.749942 -1.229478 0.903984 11 1 0 -3.749940 1.229486 0.903978 12 1 0 -1.841155 2.506034 -0.065143 13 1 0 1.101589 1.078670 -1.818485 14 1 0 1.101588 -1.078684 -1.818478 15 1 0 0.289651 -2.560189 -1.210263 16 1 0 0.289654 2.560179 -1.210278 17 16 0 1.905223 0.000000 0.515700 18 8 0 3.118696 -0.000002 -0.196953 19 8 0 1.413742 0.000010 1.831210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219568 3.673095 8 C 2.492784 1.345651 2.438339 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.155088 2.802653 4.248559 4.938714 4.609350 14 H 2.802653 2.155088 3.455573 4.609350 4.938714 15 H 3.490147 2.135712 2.689160 4.031846 4.870295 16 H 2.135712 3.490147 4.661718 4.870295 4.031847 17 S 2.993354 2.993355 4.069414 4.855353 4.855352 18 O 3.944043 3.944044 5.181057 6.092018 6.092017 19 O 3.404777 3.404780 4.047924 4.582242 4.582239 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958845 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 H 3.455573 1.081841 2.748392 4.958238 6.023017 14 H 4.248559 2.748392 1.081841 3.710973 5.565239 15 H 4.661718 4.039856 1.081692 2.419631 4.749647 16 H 2.689160 1.081692 4.039856 5.614112 5.928739 17 S 4.069413 2.824761 2.824762 4.544552 5.800283 18 O 5.181056 3.377092 3.377093 5.558574 7.064125 19 O 4.047919 3.604921 3.604926 4.524460 5.388415 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565239 3.710973 0.000000 14 H 6.023017 4.958238 2.157354 0.000000 15 H 5.928739 5.614112 3.777628 1.795556 0.000000 16 H 4.749647 2.419631 1.795556 3.777627 5.120368 17 S 5.800282 4.544550 2.694026 2.694026 3.484766 18 O 7.064124 5.558571 2.803858 2.803858 3.947765 19 O 5.388411 4.524452 3.818536 3.818539 4.131435 16 17 18 19 16 H 0.000000 17 S 3.484764 0.000000 18 O 3.947763 1.407264 0.000000 19 O 4.131426 1.404322 2.649588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708711 0.6571833 0.6321102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369801307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783643642137E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-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 -0.000661751 0.000019701 -0.000957369 2 6 -0.000661752 -0.000019709 -0.000957370 3 6 -0.000270001 -0.000005276 -0.000233182 4 6 0.000115617 -0.000007654 0.000497557 5 6 0.000115619 0.000007657 0.000497557 6 6 -0.000269999 0.000005274 -0.000233182 7 6 -0.001241848 -0.000121391 -0.002081982 8 6 -0.001241849 0.000121376 -0.002081984 9 1 -0.000021456 -0.000000034 -0.000021274 10 1 0.000040749 0.000001979 0.000091344 11 1 0.000040749 -0.000001979 0.000091344 12 1 -0.000021456 0.000000033 -0.000021274 13 1 -0.000100221 -0.000041103 -0.000144525 14 1 -0.000100221 0.000041102 -0.000144525 15 1 -0.000125006 0.000021241 -0.000256027 16 1 -0.000125005 -0.000021243 -0.000256027 17 16 0.002467963 -0.000000005 0.003607141 18 8 0.000502398 0.000000012 0.000737181 19 8 0.001557469 0.000000016 0.001866595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607141 RMS 0.000851498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901685 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724229 0.744114 -0.722553 2 6 0 -0.724230 -0.744119 -0.722549 3 6 0 -1.865573 -1.416001 -0.078230 4 6 0 -2.893840 -0.728888 0.455151 5 6 0 -2.893839 0.728893 0.455147 6 6 0 -1.865571 1.416001 -0.078238 7 6 0 0.263666 1.478579 -1.265525 8 6 0 0.263665 -1.478588 -1.265516 9 1 0 -1.843045 -2.506105 -0.067133 10 1 0 -3.746839 -1.229434 0.911789 11 1 0 -3.746837 1.229442 0.911783 12 1 0 -1.843041 2.506105 -0.067146 13 1 0 1.093724 1.075027 -1.829797 14 1 0 1.093723 -1.075041 -1.829790 15 1 0 0.280005 -2.559454 -1.230282 16 1 0 0.280008 2.559444 -1.230297 17 16 0 1.911277 0.000000 0.524754 18 8 0 3.121307 -0.000002 -0.193044 19 8 0 1.422026 0.000010 1.840806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219417 3.673225 8 C 2.492218 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.154170 2.800044 4.246251 4.937182 4.608843 14 H 2.800044 2.154170 3.455669 4.608843 4.937182 15 H 3.489962 2.135819 2.690392 4.032982 4.871055 16 H 2.135819 3.489962 4.662075 4.871055 4.032982 17 S 3.009215 3.009215 4.078388 4.860583 4.860582 18 O 3.952498 3.952499 5.185288 6.093720 6.093720 19 O 3.425042 3.425045 4.061539 4.591082 4.591079 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957167 0.000000 9 H 3.922187 4.663912 2.632515 0.000000 10 H 3.393767 5.306429 4.570216 2.492511 0.000000 11 H 2.134036 4.570216 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663912 5.012210 4.305464 13 H 3.455669 1.081782 2.743786 4.955411 6.021453 14 H 4.246251 2.743786 1.081782 3.712076 5.565172 15 H 4.662075 4.038219 1.081563 2.421384 4.751094 16 H 2.690392 1.081563 4.038219 5.614276 5.929556 17 S 4.078386 2.847088 2.847089 4.552563 5.803067 18 O 5.185287 3.391537 3.391539 5.562481 7.064248 19 O 4.061533 3.630048 3.630054 4.536688 5.393680 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565172 3.712076 0.000000 14 H 6.021453 4.955411 2.150068 0.000000 15 H 5.929556 5.614276 3.772401 1.795837 0.000000 16 H 4.751094 2.421384 1.795837 3.772401 5.118898 17 S 5.803066 4.552560 2.714404 2.714404 3.505996 18 O 7.064247 5.562479 2.818819 2.818819 3.962279 19 O 5.393676 4.536679 3.838850 3.838852 4.157722 16 17 18 19 16 H 0.000000 17 S 3.505994 0.000000 18 O 3.962277 1.406915 0.000000 19 O 4.157713 1.404050 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587308 0.6541100 0.6309301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279123857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820837790138E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 -0.000639798 0.000015685 -0.000927704 2 6 -0.000639800 -0.000015692 -0.000927705 3 6 -0.000268074 -0.000003097 -0.000254086 4 6 0.000130861 -0.000008565 0.000482743 5 6 0.000130862 0.000008568 0.000482743 6 6 -0.000268071 0.000003094 -0.000254086 7 6 -0.001114897 -0.000119502 -0.001862066 8 6 -0.001114899 0.000119489 -0.001862068 9 1 -0.000022988 0.000000048 -0.000026213 10 1 0.000042435 0.000002110 0.000088492 11 1 0.000042435 -0.000002110 0.000088492 12 1 -0.000022988 -0.000000048 -0.000026213 13 1 -0.000092596 -0.000036265 -0.000135183 14 1 -0.000092597 0.000036264 -0.000135184 15 1 -0.000107963 0.000018784 -0.000220956 16 1 -0.000107963 -0.000018786 -0.000220956 17 16 0.002121224 -0.000000007 0.003217503 18 8 0.000468967 0.000000013 0.000738724 19 8 0.001555850 0.000000016 0.001753723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217503 RMS 0.000773196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746238 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39658 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729079 0.744146 -0.729581 2 6 0 -0.729080 -0.744151 -0.729577 3 6 0 -1.867601 -1.416086 -0.080258 4 6 0 -2.892832 -0.728922 0.458838 5 6 0 -2.892831 0.728926 0.458835 6 6 0 -1.867599 1.416086 -0.080265 7 6 0 0.255519 1.477716 -1.279247 8 6 0 0.255518 -1.477726 -1.279239 9 1 0 -1.845210 -2.506183 -0.069718 10 1 0 -3.743403 -1.229394 0.920052 11 1 0 -3.743401 1.229402 0.920046 12 1 0 -1.845205 2.506183 -0.069731 13 1 0 1.085753 1.071580 -1.841307 14 1 0 1.085752 -1.071594 -1.841300 15 1 0 0.270821 -2.558644 -1.249211 16 1 0 0.270825 2.558634 -1.249226 17 16 0 1.916979 0.000000 0.533596 18 8 0 3.123956 -0.000002 -0.188805 19 8 0 1.431013 0.000010 1.850659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 C 1.345248 2.491639 3.784086 4.219279 3.673381 8 C 2.491639 1.345248 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153315 2.797578 4.244064 4.935749 4.608383 14 H 2.797578 2.153315 3.455755 4.608383 4.935749 15 H 3.489733 2.135932 2.691606 4.034107 4.871779 16 H 2.135932 3.489733 4.662376 4.871779 4.034107 17 S 3.025061 3.025062 4.087195 4.865306 4.865306 18 O 3.961322 3.961323 5.189674 6.095286 6.095285 19 O 3.446357 3.446360 4.076104 4.600451 4.600448 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955442 0.000000 9 H 3.922347 4.663419 2.633196 0.000000 10 H 3.393794 5.306293 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305503 2.458795 12 H 1.090378 2.633196 4.663419 5.012367 4.305503 13 H 3.455755 1.081733 2.739374 4.952722 6.019994 14 H 4.244064 2.739374 1.081733 3.713097 5.565133 15 H 4.662376 4.036500 1.081443 2.423127 4.752537 16 H 2.691606 1.081443 4.036500 5.614376 5.930341 17 S 4.087194 2.868883 2.868884 4.560593 5.805229 18 O 5.189673 3.405972 3.405973 5.566663 7.064106 19 O 4.076098 3.655368 3.655373 4.549999 5.399263 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565133 3.713097 0.000000 14 H 6.019994 4.952722 2.143173 0.000000 15 H 5.930341 5.614376 3.767388 1.796107 0.000000 16 H 4.752537 2.423127 1.796107 3.767388 5.117278 17 S 5.805228 4.560591 2.734846 2.734846 3.526315 18 O 7.064105 5.566660 2.834312 2.834312 3.976366 19 O 5.399260 4.549990 3.859804 3.859807 4.183533 16 17 18 19 16 H 0.000000 17 S 3.526313 0.000000 18 O 3.976364 1.406647 0.000000 19 O 4.183525 1.403859 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466933 0.6510437 0.6297455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187191147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854860946612E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612295 0.000012607 -0.000889968 2 6 -0.000612296 -0.000012615 -0.000889969 3 6 -0.000263732 -0.000000319 -0.000266708 4 6 0.000141538 -0.000009503 0.000461953 5 6 0.000141539 0.000009506 0.000461953 6 6 -0.000263729 0.000000316 -0.000266707 7 6 -0.001005812 -0.000108658 -0.001668349 8 6 -0.001005814 0.000108646 -0.001668351 9 1 -0.000024029 0.000000249 -0.000029682 10 1 0.000043381 0.000002219 0.000084562 11 1 0.000043381 -0.000002219 0.000084562 12 1 -0.000024028 -0.000000249 -0.000029682 13 1 -0.000085371 -0.000030981 -0.000125836 14 1 -0.000085371 0.000030980 -0.000125836 15 1 -0.000094516 0.000015969 -0.000191422 16 1 -0.000094515 -0.000015971 -0.000191422 17 16 0.001831415 -0.000000009 0.002882938 18 8 0.000434837 0.000000014 0.000724272 19 8 0.001535418 0.000000017 0.001643692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882938 RMS 0.000704565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712958 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64086 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734105 0.744169 -0.736909 2 6 0 -0.734106 -0.744175 -0.736905 3 6 0 -1.869743 -1.416166 -0.082553 4 6 0 -2.891682 -0.728952 0.462671 5 6 0 -2.891680 0.728956 0.462667 6 6 0 -1.869741 1.416166 -0.082561 7 6 0 0.247481 1.476885 -1.292672 8 6 0 0.247479 -1.476895 -1.292664 9 1 0 -1.847629 -2.506264 -0.072819 10 1 0 -3.739676 -1.229357 0.928665 11 1 0 -3.739674 1.229365 0.928659 12 1 0 -1.847625 2.506264 -0.072831 13 1 0 1.077709 1.068401 -1.852953 14 1 0 1.077709 -1.068415 -1.852946 15 1 0 0.261986 -2.557829 -1.267143 16 1 0 0.261990 2.557820 -1.267157 17 16 0 1.922371 0.000000 0.542250 18 8 0 3.126618 -0.000002 -0.184312 19 8 0 1.440626 0.000010 1.860734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491084 3.783750 4.219157 3.673547 8 C 2.491084 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152522 2.795294 4.242035 4.934436 4.607969 14 H 2.795294 2.152522 3.455820 4.607969 4.934436 15 H 3.489490 2.136046 2.692753 4.035179 4.872455 16 H 2.136046 3.489490 4.662631 4.872455 4.035179 17 S 3.040872 3.040872 4.095856 4.869580 4.869579 18 O 3.970432 3.970433 5.194179 6.096711 6.096710 19 O 3.468569 3.468572 4.091511 4.610298 4.610296 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953780 0.000000 9 H 3.922504 4.662939 2.633838 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633838 4.662939 5.012527 4.305544 13 H 3.455820 1.081690 2.735276 4.950223 6.018662 14 H 4.242035 2.735276 1.081690 3.714010 5.565111 15 H 4.662631 4.034821 1.081333 2.424778 4.753915 16 H 2.692753 1.081333 4.034821 5.614435 5.931076 17 S 4.095855 2.890223 2.890224 4.568651 5.806842 18 O 5.194177 3.420393 3.420394 5.571078 7.063711 19 O 4.091505 3.680859 3.680865 4.564280 5.405147 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565111 3.714010 0.000000 14 H 6.018662 4.950224 2.136815 0.000000 15 H 5.931076 5.614435 3.762728 1.796364 0.000000 16 H 4.753915 2.424778 1.796364 3.762728 5.115649 17 S 5.806841 4.568649 2.755346 2.755346 3.545881 18 O 7.063710 5.571076 2.850241 2.850241 3.990127 19 O 5.405143 4.564271 3.881319 3.881322 4.208960 16 17 18 19 16 H 0.000000 17 S 3.545879 0.000000 18 O 3.990125 1.406450 0.000000 19 O 4.208952 1.403737 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347617 0.6479898 0.6285532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096182460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886064568482E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 -0.000581399 0.000010276 -0.000846389 2 6 -0.000581400 -0.000010283 -0.000846389 3 6 -0.000256977 0.000002554 -0.000271383 4 6 0.000147567 -0.000010380 0.000436103 5 6 0.000147569 0.000010383 0.000436103 6 6 -0.000256975 -0.000002556 -0.000271383 7 6 -0.000912101 -0.000094125 -0.001499184 8 6 -0.000912103 0.000094114 -0.001499187 9 1 -0.000024517 0.000000520 -0.000031681 10 1 0.000043567 0.000002303 0.000079758 11 1 0.000043568 -0.000002302 0.000079758 12 1 -0.000024517 -0.000000520 -0.000031681 13 1 -0.000078754 -0.000025873 -0.000116938 14 1 -0.000078755 0.000025872 -0.000116939 15 1 -0.000083789 0.000013220 -0.000166730 16 1 -0.000083790 -0.000013221 -0.000166731 17 16 0.001593146 -0.000000011 0.002598594 18 8 0.000399946 0.000000014 0.000696736 19 8 0.001499716 0.000000017 0.001537562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598594 RMS 0.000644402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 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 45 Maximum DWI gradient std dev = 0.002804557 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88514 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739266 0.744188 -0.744468 2 6 0 -0.739267 -0.744193 -0.744464 3 6 0 -1.871979 -1.416239 -0.085073 4 6 0 -2.890412 -0.728978 0.466593 5 6 0 -2.890411 0.728982 0.466589 6 6 0 -1.871977 1.416238 -0.085080 7 6 0 0.239527 1.476118 -1.305819 8 6 0 0.239525 -1.476128 -1.305810 9 1 0 -1.850267 -2.506342 -0.076344 10 1 0 -3.735710 -1.229324 0.937514 11 1 0 -3.735708 1.229332 0.937508 12 1 0 -1.850263 2.506342 -0.076357 13 1 0 1.069606 1.065521 -1.864702 14 1 0 1.069605 -1.065535 -1.864695 15 1 0 0.253407 -2.557054 -1.284188 16 1 0 0.253411 2.557044 -1.284203 17 16 0 1.927503 0.000000 0.550753 18 8 0 3.129264 -0.000002 -0.179649 19 8 0 1.450786 0.000010 1.870995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151790 2.793210 4.240181 4.933245 4.607593 14 H 2.793210 2.151790 3.455860 4.607593 4.933245 15 H 3.489254 2.136158 2.693809 4.036174 4.873074 16 H 2.136158 3.489254 4.662850 4.873074 4.036174 17 S 3.056643 3.056644 4.104396 4.873479 4.873479 18 O 3.979744 3.979745 5.198760 6.097995 6.097994 19 O 3.491529 3.491532 4.107642 4.620581 4.620578 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952245 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 3.455860 1.081652 2.731551 4.947938 6.017457 14 H 4.240181 2.731551 1.081652 3.714805 5.565093 15 H 4.662850 4.033254 1.081232 2.426295 4.755196 16 H 2.693809 1.081232 4.033254 5.614469 5.931753 17 S 4.104395 2.911193 2.911194 4.576740 5.807995 18 O 5.198758 3.434788 3.434790 5.575674 7.063084 19 O 4.107637 3.706506 3.706512 4.579397 5.411320 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714805 0.000000 14 H 6.017457 4.947938 2.131056 0.000000 15 H 5.931753 5.614469 3.758487 1.796607 0.000000 16 H 4.755196 2.426295 1.796607 3.758487 5.114098 17 S 5.807994 4.576738 2.775922 2.775922 3.564847 18 O 7.063083 5.575672 2.866520 2.866520 4.003633 19 O 5.411316 4.579388 3.903338 3.903341 4.234085 16 17 18 19 16 H 0.000000 17 S 3.564845 0.000000 18 O 4.003630 1.406313 0.000000 19 O 4.234076 1.403673 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229415 0.6449506 0.6273506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008395851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914753196878E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548787 0.000008538 -0.000799031 2 6 -0.000548789 -0.000008545 -0.000799033 3 6 -0.000248005 0.000005180 -0.000269142 4 6 0.000149199 -0.000011101 0.000406419 5 6 0.000149200 0.000011103 0.000406418 6 6 -0.000248002 -0.000005182 -0.000269140 7 6 -0.000831505 -0.000079167 -0.001352303 8 6 -0.000831508 0.000079157 -0.001352306 9 1 -0.000024463 0.000000809 -0.000032356 10 1 0.000043031 0.000002358 0.000074325 11 1 0.000043031 -0.000002357 0.000074324 12 1 -0.000024463 -0.000000809 -0.000032356 13 1 -0.000072843 -0.000021294 -0.000108736 14 1 -0.000072842 0.000021293 -0.000108735 15 1 -0.000075113 0.000010765 -0.000146185 16 1 -0.000075112 -0.000010766 -0.000146184 17 16 0.001400086 -0.000000012 0.002358606 18 8 0.000364551 0.000000014 0.000659114 19 8 0.001452334 0.000000017 0.001436301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358606 RMS 0.000591542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996558 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12943 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744529 0.744201 -0.752194 2 6 0 -0.744530 -0.744207 -0.752190 3 6 0 -1.874288 -1.416303 -0.087766 4 6 0 -2.889054 -0.729001 0.470549 5 6 0 -2.889053 0.729005 0.470545 6 6 0 -1.874286 1.416303 -0.087773 7 6 0 0.231634 1.475427 -1.318717 8 6 0 0.231632 -1.475438 -1.318708 9 1 0 -1.853077 -2.506415 -0.080191 10 1 0 -3.731564 -1.229295 0.946484 11 1 0 -3.731562 1.229303 0.946478 12 1 0 -1.853073 2.506415 -0.080204 13 1 0 1.061439 1.062940 -1.876547 14 1 0 1.061438 -1.062955 -1.876540 15 1 0 0.245011 -2.556340 -1.300468 16 1 0 0.245014 2.556330 -1.300483 17 16 0 1.932432 0.000000 0.559147 18 8 0 3.131867 -0.000002 -0.174897 19 8 0 1.461416 0.000011 1.881414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151113 2.791323 4.238500 4.932170 4.607248 14 H 2.791323 2.151113 3.455873 4.607248 4.932170 15 H 3.489035 2.136265 2.694765 4.037082 4.873637 16 H 2.136265 3.489035 4.663040 4.873637 4.037082 17 S 3.072388 3.072389 4.112849 4.877091 4.877090 18 O 3.989180 3.989181 5.203373 6.099141 6.099140 19 O 3.515097 3.515101 4.124384 4.631262 4.631260 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950865 0.000000 9 H 3.922783 4.662085 2.634930 0.000000 10 H 3.393870 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662085 5.012830 4.305618 13 H 3.455873 1.081617 2.728209 4.945867 6.016371 14 H 4.238500 2.728209 1.081617 3.715488 5.565070 15 H 4.663040 4.031831 1.081139 2.427662 4.756363 16 H 2.694765 1.081139 4.031831 5.614489 5.932368 17 S 4.112848 2.931889 2.931890 4.584861 5.808790 18 O 5.203371 3.449140 3.449141 5.580389 7.062247 19 O 4.124378 3.732299 3.732305 4.595208 5.417779 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715488 0.000000 14 H 6.016371 4.945867 2.125895 0.000000 15 H 5.932368 5.614489 3.754679 1.796834 0.000000 16 H 4.756363 2.427662 1.796834 3.754679 5.112670 17 S 5.808789 4.584859 2.796618 2.796618 3.583355 18 O 7.062246 5.580387 2.883076 2.883077 4.016928 19 O 5.417775 4.595198 3.925821 3.925824 4.258984 16 17 18 19 16 H 0.000000 17 S 3.583353 0.000000 18 O 4.016925 1.406223 0.000000 19 O 4.258975 1.403654 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112380 0.6419259 0.6261349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925756369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941190575259E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515704 0.000007276 -0.000749760 2 6 -0.000515704 -0.000007283 -0.000749759 3 6 -0.000237185 0.000007366 -0.000261403 4 6 0.000146946 -0.000011594 0.000374256 5 6 0.000146948 0.000011596 0.000374258 6 6 -0.000237183 -0.000007369 -0.000261405 7 6 -0.000762048 -0.000065498 -0.001225130 8 6 -0.000762051 0.000065488 -0.001225134 9 1 -0.000023927 0.000001074 -0.000031944 10 1 0.000041853 0.000002381 0.000068514 11 1 0.000041854 -0.000002381 0.000068515 12 1 -0.000023926 -0.000001074 -0.000031944 13 1 -0.000067650 -0.000017380 -0.000101320 14 1 -0.000067652 0.000017379 -0.000101322 15 1 -0.000067993 0.000008696 -0.000129118 16 1 -0.000067994 -0.000008697 -0.000129119 17 16 0.001245497 -0.000000013 0.002156689 18 8 0.000329133 0.000000014 0.000614402 19 8 0.001396786 0.000000018 0.001340724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156689 RMS 0.000544947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003247769 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37373 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749866 0.744212 -0.760030 2 6 0 -0.749867 -0.744218 -0.760026 3 6 0 -1.876651 -1.416358 -0.090585 4 6 0 -2.887636 -0.729021 0.474485 5 6 0 -2.887635 0.729025 0.474481 6 6 0 -1.876649 1.416358 -0.090592 7 6 0 0.223780 1.474817 -1.331401 8 6 0 0.223778 -1.474827 -1.331392 9 1 0 -1.856013 -2.506482 -0.084255 10 1 0 -3.727298 -1.229270 0.955467 11 1 0 -3.727295 1.229278 0.955461 12 1 0 -1.856009 2.506481 -0.084268 13 1 0 1.053196 1.060641 -1.888494 14 1 0 1.053195 -1.060655 -1.888487 15 1 0 0.236739 -2.555695 -1.316099 16 1 0 0.236742 2.555685 -1.316113 17 16 0 1.937215 0.000000 0.567477 18 8 0 3.134398 -0.000001 -0.170132 19 8 0 1.472448 0.000011 1.891968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782900 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150486 2.789622 4.236981 4.931198 4.606926 14 H 2.789622 2.150486 3.455861 4.606926 4.931198 15 H 3.488838 2.136366 2.695624 4.037902 4.874143 16 H 2.136366 3.488838 4.663205 4.874143 4.037902 17 S 3.088128 3.088128 4.121249 4.880503 4.880503 18 O 3.998667 3.998668 5.207975 6.100156 6.100155 19 O 3.539154 3.539157 4.141628 4.642314 4.642311 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949644 0.000000 9 H 3.922899 4.661722 2.635373 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725233 4.944000 6.015391 14 H 4.236981 2.725233 1.081585 3.716068 5.565035 15 H 4.663205 4.030562 1.081054 2.428882 4.757415 16 H 2.695624 1.081054 4.030562 5.614502 5.932923 17 S 4.121248 2.952403 2.952404 4.593015 5.809333 18 O 5.207974 3.463428 3.463430 5.585160 7.061228 19 O 4.141622 3.758235 3.758241 4.611574 5.424529 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716068 0.000000 14 H 6.015391 4.944000 2.121296 0.000000 15 H 5.932923 5.614502 3.751283 1.797046 0.000000 16 H 4.757415 2.428882 1.797046 3.751283 5.111380 17 S 5.809332 4.593013 2.817488 2.817488 3.601536 18 O 7.061227 5.585158 2.899850 2.899851 4.030042 19 O 5.424525 4.611564 3.948746 3.948750 4.283725 16 17 18 19 16 H 0.000000 17 S 3.601534 0.000000 18 O 4.030040 1.406169 0.000000 19 O 4.283716 1.403668 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996559 0.6389137 0.6249035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849598683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965607389350E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-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 -0.000483066 0.000006393 -0.000700184 2 6 -0.000483071 -0.000006399 -0.000700191 3 6 -0.000225027 0.000009045 -0.000249757 4 6 0.000141511 -0.000011829 0.000340974 5 6 0.000141510 0.000011831 0.000340969 6 6 -0.000225022 -0.000009047 -0.000249752 7 6 -0.000702033 -0.000053797 -0.001115046 8 6 -0.000702035 0.000053788 -0.001115046 9 1 -0.000023003 0.000001285 -0.000030714 10 1 0.000040151 0.000002373 0.000062568 11 1 0.000040151 -0.000002373 0.000062566 12 1 -0.000023003 -0.000001285 -0.000030714 13 1 -0.000063139 -0.000014131 -0.000094689 14 1 -0.000063136 0.000014130 -0.000094686 15 1 -0.000062077 0.000007013 -0.000114925 16 1 -0.000062074 -0.000007014 -0.000114921 17 16 0.001122708 0.000000007 0.001986643 18 8 0.000294289 0.000000001 0.000565460 19 8 0.001336367 0.000000010 0.001251446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986643 RMS 0.000503751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516584 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61803 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755254 0.744220 -0.767927 2 6 0 -0.755255 -0.744226 -0.767923 3 6 0 -1.879049 -1.416406 -0.093485 4 6 0 -2.886191 -0.729038 0.478354 5 6 0 -2.886190 0.729042 0.478350 6 6 0 -1.879047 1.416405 -0.093492 7 6 0 0.215943 1.474282 -1.343905 8 6 0 0.215941 -1.474292 -1.343896 9 1 0 -1.859028 -2.506540 -0.088439 10 1 0 -3.722969 -1.229247 0.964367 11 1 0 -3.722967 1.229256 0.964361 12 1 0 -1.859023 2.506539 -0.088452 13 1 0 1.044859 1.058596 -1.900559 14 1 0 1.044858 -1.058610 -1.900552 15 1 0 0.228543 -2.555120 -1.331189 16 1 0 0.228547 2.555109 -1.331203 17 16 0 1.941909 0.000000 0.575784 18 8 0 3.136834 -0.000002 -0.165422 19 8 0 1.483820 0.000011 1.902637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.149905 2.788089 4.235609 4.930315 4.606621 14 H 2.788089 2.149905 3.455827 4.606621 4.930316 15 H 3.488662 2.136461 2.696391 4.038637 4.874599 16 H 2.136461 3.488662 4.663351 4.874599 4.038637 17 S 3.103886 3.103887 4.129630 4.883804 4.883803 18 O 4.008144 4.008145 5.212528 6.101046 6.101045 19 O 3.563595 3.563598 4.159282 4.653718 4.653715 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948574 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 3.455827 1.081555 2.722591 4.942320 6.014500 14 H 4.235609 2.722591 1.081555 3.716558 5.564985 15 H 4.663351 4.029441 1.080976 2.429967 4.758357 16 H 2.696391 1.080976 4.029441 5.614510 5.933421 17 S 4.129629 2.972822 2.972823 4.601201 5.809724 18 O 5.212527 3.477634 3.477635 5.589927 7.060054 19 O 4.159276 3.784313 3.784318 4.628370 5.431581 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716558 0.000000 14 H 6.014500 4.942320 2.117206 0.000000 15 H 5.933421 5.614510 3.748265 1.797243 0.000000 16 H 4.758357 2.429967 1.797243 3.748265 5.110229 17 S 5.809723 4.601199 2.838591 2.838591 3.619503 18 O 7.060053 5.589925 2.916794 2.916795 4.042993 19 O 5.431577 4.628361 3.972102 3.972105 4.308369 16 17 18 19 16 H 0.000000 17 S 3.619502 0.000000 18 O 4.042990 1.406140 0.000000 19 O 4.308360 1.403704 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881991 0.6359112 0.6236535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780716490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988208763715E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 -0.000451592 0.000005785 -0.000651690 2 6 -0.000451587 -0.000005791 -0.000651678 3 6 -0.000212025 0.000010223 -0.000235640 4 6 0.000133626 -0.000011785 0.000307745 5 6 0.000133633 0.000011786 0.000307756 6 6 -0.000212028 -0.000010225 -0.000235649 7 6 -0.000649986 -0.000044147 -0.001019560 8 6 -0.000649992 0.000044138 -0.001019568 9 1 -0.000021812 0.000001427 -0.000028946 10 1 0.000038060 0.000002335 0.000056695 11 1 0.000038062 -0.000002335 0.000056699 12 1 -0.000021811 -0.000001427 -0.000028945 13 1 -0.000059234 -0.000011477 -0.000088778 14 1 -0.000059239 0.000011477 -0.000088785 15 1 -0.000057103 0.000005670 -0.000103070 16 1 -0.000057107 -0.000005670 -0.000103076 17 16 0.001025442 -0.000000026 0.001842720 18 8 0.000260680 0.000000020 0.000514877 19 8 0.001274014 0.000000022 0.001168894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842720 RMS 0.000467248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770470 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86233 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760674 0.744226 -0.775842 2 6 0 -0.760675 -0.744232 -0.775838 3 6 0 -1.881466 -1.416445 -0.096427 4 6 0 -2.884746 -0.729053 0.482115 5 6 0 -2.884744 0.729058 0.482111 6 6 0 -1.881464 1.416445 -0.096435 7 6 0 0.208106 1.473816 -1.356260 8 6 0 0.208104 -1.473827 -1.356251 9 1 0 -1.862081 -2.506589 -0.092661 10 1 0 -3.718631 -1.229227 0.973103 11 1 0 -3.718628 1.229236 0.973097 12 1 0 -1.862076 2.506589 -0.092674 13 1 0 1.036409 1.056777 -1.912758 14 1 0 1.036408 -1.056792 -1.912752 15 1 0 0.220389 -2.554609 -1.345830 16 1 0 0.220393 2.554599 -1.345845 17 16 0 1.946561 0.000000 0.584104 18 8 0 3.139153 -0.000001 -0.160824 19 8 0 1.495483 0.000011 1.913408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149366 2.786706 4.234369 4.929509 4.606326 14 H 2.786706 2.149366 3.455774 4.606326 4.929509 15 H 3.488508 2.136550 2.697076 4.039294 4.875007 16 H 2.136550 3.488508 4.663480 4.875007 4.039294 17 S 3.119687 3.119687 4.138022 4.887069 4.887068 18 O 4.017557 4.017559 5.216999 6.101823 6.101822 19 O 3.588337 3.588341 4.177268 4.665462 4.665459 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 3.455774 1.081526 2.720247 4.940807 6.013686 14 H 4.234369 2.720247 1.081526 3.716972 5.564915 15 H 4.663480 4.028458 1.080903 2.430930 4.759198 16 H 2.697076 1.080903 4.028458 5.614516 5.933866 17 S 4.138021 2.993221 2.993222 4.609420 5.810053 18 O 5.216997 3.491739 3.491741 5.594637 7.058752 19 O 4.177262 3.810534 3.810540 4.645492 5.438950 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716972 0.000000 14 H 6.013686 4.940807 2.113569 0.000000 15 H 5.933866 5.614516 3.745585 1.797427 0.000000 16 H 4.759198 2.430930 1.797427 3.745585 5.109208 17 S 5.810052 4.609418 2.859978 2.859978 3.637354 18 O 7.058751 5.594634 2.933868 2.933870 4.055791 19 O 5.438946 4.645482 3.995880 3.995883 4.332965 16 17 18 19 16 H 0.000000 17 S 3.637352 0.000000 18 O 4.055788 1.406127 0.000000 19 O 4.332956 1.403753 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768718 0.6329154 0.6223821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719547957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918024200E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 -0.000421751 0.000005403 -0.000605329 2 6 -0.000421757 -0.000005408 -0.000605340 3 6 -0.000198781 0.000010956 -0.000220377 4 6 0.000124098 -0.000011514 0.000275613 5 6 0.000124093 0.000011517 0.000275602 6 6 -0.000198776 -0.000010959 -0.000220368 7 6 -0.000604697 -0.000036357 -0.000936487 8 6 -0.000604700 0.000036350 -0.000936487 9 1 -0.000020446 0.000001502 -0.000026869 10 1 0.000035717 0.000002272 0.000051072 11 1 0.000035716 -0.000002272 0.000051068 12 1 -0.000020447 -0.000001502 -0.000026870 13 1 -0.000055871 -0.000009325 -0.000083516 14 1 -0.000055867 0.000009324 -0.000083509 15 1 -0.000052884 0.000004608 -0.000093114 16 1 -0.000052879 -0.000004609 -0.000093108 17 16 0.000948160 -0.000000018 0.001719922 18 8 0.000228828 0.000000015 0.000464915 19 8 0.001212244 0.000000018 0.001093182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719922 RMS 0.000434876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 = 0.003991931 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10664 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766112 0.744230 -0.783742 2 6 0 -0.766113 -0.744236 -0.783738 3 6 0 -1.883890 -1.416477 -0.099382 4 6 0 -2.883326 -0.729067 0.485736 5 6 0 -2.883325 0.729071 0.485732 6 6 0 -1.883888 1.416477 -0.099389 7 6 0 0.200254 1.473412 -1.368490 8 6 0 0.200252 -1.473422 -1.368482 9 1 0 -1.865138 -2.506631 -0.096854 10 1 0 -3.714329 -1.229209 0.981609 11 1 0 -3.714327 1.229218 0.981603 12 1 0 -1.865134 2.506630 -0.096867 13 1 0 1.027832 1.055159 -1.925104 14 1 0 1.027831 -1.055173 -1.925098 15 1 0 0.212249 -2.554158 -1.360097 16 1 0 0.212253 2.554148 -1.360111 17 16 0 1.951211 0.000000 0.592465 18 8 0 3.141340 -0.000001 -0.156382 19 8 0 1.507398 0.000011 1.924270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.148865 2.785458 4.233246 4.928769 4.606041 14 H 2.785458 2.148865 3.455705 4.606041 4.928769 15 H 3.488372 2.136633 2.697688 4.039881 4.875373 16 H 2.136633 3.488372 4.663595 4.875373 4.039881 17 S 3.135549 3.135549 4.146451 4.890365 4.890365 18 O 4.026865 4.026866 5.221359 6.102496 6.102495 19 O 3.613314 3.613318 4.195527 4.677541 4.677539 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718168 4.939445 6.012937 14 H 4.233246 2.718168 1.081499 3.717321 5.564828 15 H 4.663595 4.027597 1.080835 2.431785 4.759947 16 H 2.697688 1.080835 4.027597 5.614521 5.934264 17 S 4.146450 3.013659 3.013660 4.617670 5.810398 18 O 5.221357 3.505730 3.505732 5.599247 7.057349 19 O 4.195520 3.836901 3.836907 4.662853 5.446653 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717321 0.000000 14 H 6.012937 4.939445 2.110332 0.000000 15 H 5.934264 5.614521 3.743204 1.797597 0.000000 16 H 4.759947 2.431785 1.797597 3.743204 5.108306 17 S 5.810397 4.617668 2.881691 2.881691 3.655162 18 O 7.057348 5.599243 2.951043 2.951044 4.068442 19 O 5.446649 4.662843 4.020075 4.020078 4.357552 16 17 18 19 16 H 0.000000 17 S 3.655161 0.000000 18 O 4.068438 1.406123 0.000000 19 O 4.357542 1.403807 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656786 0.6299234 0.6210868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666428623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869176789E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393916 0.000005189 -0.000561866 2 6 -0.000393910 -0.000005195 -0.000561852 3 6 -0.000185794 0.000011327 -0.000205049 4 6 0.000113645 -0.000011068 0.000245354 5 6 0.000113655 0.000011068 0.000245371 6 6 -0.000185800 -0.000011329 -0.000205065 7 6 -0.000565131 -0.000030149 -0.000863948 8 6 -0.000565138 0.000030141 -0.000863959 9 1 -0.000019013 0.000001517 -0.000024684 10 1 0.000033238 0.000002188 0.000045798 11 1 0.000033241 -0.000002188 0.000045804 12 1 -0.000019012 -0.000001517 -0.000024684 13 1 -0.000052945 -0.000007582 -0.000078775 14 1 -0.000052952 0.000007582 -0.000078785 15 1 -0.000049253 0.000003771 -0.000084663 16 1 -0.000049259 -0.000003771 -0.000084670 17 16 0.000886078 -0.000000001 0.001614002 18 8 0.000199249 0.000000002 0.000417355 19 8 0.001153017 0.000000013 0.001024316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614002 RMS 0.000406168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165424 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35094 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771557 0.744233 -0.791602 2 6 0 -0.771558 -0.744239 -0.791598 3 6 0 -1.886312 -1.416504 -0.102327 4 6 0 -2.881953 -0.729079 0.489193 5 6 0 -2.881951 0.729084 0.489190 6 6 0 -1.886310 1.416503 -0.102334 7 6 0 0.192379 1.473062 -1.380613 8 6 0 0.192377 -1.473073 -1.380605 9 1 0 -1.868175 -2.506664 -0.100971 10 1 0 -3.710101 -1.229193 0.989839 11 1 0 -3.710099 1.229201 0.989833 12 1 0 -1.868171 2.506663 -0.100984 13 1 0 1.019118 1.053717 -1.937603 14 1 0 1.019117 -1.053732 -1.937597 15 1 0 0.204105 -2.553761 -1.374045 16 1 0 0.204108 2.553750 -1.374060 17 16 0 1.955888 0.000000 0.600886 18 8 0 3.143386 -0.000001 -0.152126 19 8 0 1.519540 0.000011 1.935212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148398 2.784330 4.232228 4.928089 4.605763 14 H 2.784330 2.148398 3.455624 4.605763 4.928088 15 H 3.488254 2.136710 2.698234 4.040405 4.875700 16 H 2.136710 3.488254 4.663698 4.875700 4.040405 17 S 3.151486 3.151486 4.154936 4.893745 4.893744 18 O 4.036036 4.036037 5.225593 6.103077 6.103076 19 O 3.638475 3.638479 4.214013 4.689955 4.689952 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716324 4.938218 6.012246 14 H 4.232228 2.716324 1.081474 3.717615 5.564725 15 H 4.663698 4.026845 1.080771 2.432546 4.760612 16 H 2.698234 1.080771 4.026845 5.614526 5.934619 17 S 4.154935 3.034175 3.034176 4.625951 5.810820 18 O 5.225591 3.519593 3.519596 5.603723 7.055868 19 O 4.214007 3.863409 3.863415 4.680392 5.454706 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717615 0.000000 14 H 6.012246 4.938217 2.107450 0.000000 15 H 5.934619 5.614526 3.741089 1.797754 0.000000 16 H 4.760612 2.432546 1.797754 3.741088 5.107511 17 S 5.810819 4.625949 2.903753 2.903754 3.672981 18 O 7.055867 5.603720 2.968293 2.968295 4.080949 19 O 5.454701 4.680382 4.044677 4.044681 4.382157 16 17 18 19 16 H 0.000000 17 S 3.672980 0.000000 18 O 4.080946 1.406121 0.000000 19 O 4.382148 1.403861 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546259 0.6269329 0.6197650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621766008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689980635E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368338 0.000005075 -0.000521847 2 6 -0.000368346 -0.000005079 -0.000521863 3 6 -0.000173398 0.000011411 -0.000190298 4 6 0.000102849 -0.000010478 0.000217451 5 6 0.000102841 0.000010481 0.000217433 6 6 -0.000173391 -0.000011414 -0.000190284 7 6 -0.000530407 -0.000025221 -0.000800354 8 6 -0.000530407 0.000025216 -0.000800351 9 1 -0.000017594 0.000001488 -0.000022537 10 1 0.000030757 0.000002091 0.000040994 11 1 0.000030755 -0.000002091 0.000040988 12 1 -0.000017594 -0.000001489 -0.000022539 13 1 -0.000050419 -0.000006171 -0.000074519 14 1 -0.000050413 0.000006168 -0.000074510 15 1 -0.000046126 0.000003106 -0.000077468 16 1 -0.000046119 -0.000003107 -0.000077460 17 16 0.000835449 -0.000000019 0.001521689 18 8 0.000172222 0.000000015 0.000373446 19 8 0.001097680 0.000000018 0.000962030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521689 RMS 0.000380728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004295162 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59524 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777001 0.744234 -0.799404 2 6 0 -0.777003 -0.744240 -0.799400 3 6 0 -1.888728 -1.416524 -0.105247 4 6 0 -2.880643 -0.729090 0.492471 5 6 0 -2.880642 0.729094 0.492468 6 6 0 -1.888725 1.416524 -0.105254 7 6 0 0.184474 1.472760 -1.392639 8 6 0 0.184472 -1.472771 -1.392631 9 1 0 -1.871173 -2.506689 -0.104979 10 1 0 -3.705976 -1.229178 0.997760 11 1 0 -3.705974 1.229186 0.997753 12 1 0 -1.871169 2.506689 -0.104992 13 1 0 1.010261 1.052433 -1.950254 14 1 0 1.010260 -1.052449 -1.950248 15 1 0 0.195943 -2.553411 -1.387716 16 1 0 0.195947 2.553401 -1.387730 17 16 0 1.960613 0.000000 0.609376 18 8 0 3.145284 -0.000001 -0.148073 19 8 0 1.531888 0.000012 1.946225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147965 2.783310 4.231305 4.927461 4.605493 14 H 2.783310 2.147965 3.455533 4.605493 4.927461 15 H 3.488151 2.136783 2.698721 4.040871 4.875993 16 H 2.136783 3.488151 4.663790 4.875993 4.040871 17 S 3.167504 3.167505 4.163491 4.897244 4.897244 18 O 4.045051 4.045052 5.229689 6.103578 6.103577 19 O 3.663784 3.663788 4.232697 4.702703 4.702700 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455534 1.081450 2.714688 4.937111 6.011608 14 H 4.231305 2.714688 1.081450 3.717861 5.564608 15 H 4.663790 4.026191 1.080712 2.433221 4.761204 16 H 2.698721 1.080712 4.026191 5.614530 5.934936 17 S 4.163490 3.054793 3.054794 4.634262 5.811364 18 O 5.229687 3.533322 3.533325 5.608046 7.054330 19 O 4.232691 3.890055 3.890061 4.698065 5.463123 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717861 0.000000 14 H 6.011608 4.937111 2.104882 0.000000 15 H 5.934936 5.614530 3.739208 1.797900 0.000000 16 H 4.761204 2.433222 1.797900 3.739208 5.106812 17 S 5.811364 4.634260 2.926174 2.926174 3.690846 18 O 7.054329 5.608043 2.985598 2.985600 4.093315 19 O 5.463119 4.698054 4.069673 4.069677 4.406799 16 17 18 19 16 H 0.000000 17 S 3.690845 0.000000 18 O 4.093311 1.406120 0.000000 19 O 4.406789 1.403913 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437206 0.6239425 0.6184148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586126668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394813790E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 -0.000345097 0.000005048 -0.000485500 2 6 -0.000345093 -0.000005054 -0.000485487 3 6 -0.000161954 0.000011294 -0.000176701 4 6 0.000092234 -0.000009827 0.000192219 5 6 0.000092244 0.000009826 0.000192238 6 6 -0.000161961 -0.000011295 -0.000176721 7 6 -0.000499844 -0.000021335 -0.000744430 8 6 -0.000499851 0.000021328 -0.000744441 9 1 -0.000016241 0.000001432 -0.000020517 10 1 0.000028340 0.000001985 0.000036655 11 1 0.000028342 -0.000001985 0.000036661 12 1 -0.000016241 -0.000001432 -0.000020516 13 1 -0.000048189 -0.000005025 -0.000070618 14 1 -0.000048196 0.000005026 -0.000070628 15 1 -0.000043377 0.000002580 -0.000071259 16 1 -0.000043384 -0.000002580 -0.000071266 17 16 0.000793251 -0.000000008 0.001440339 18 8 0.000147933 0.000000002 0.000333983 19 8 0.001047083 0.000000019 0.000905989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440339 RMS 0.000358203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 68 Maximum DWI gradient std dev = 0.004380721 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83955 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782441 0.744234 -0.807136 2 6 0 -0.782442 -0.744240 -0.807132 3 6 0 -1.891134 -1.416539 -0.108135 4 6 0 -2.879408 -0.729099 0.495563 5 6 0 -2.879406 0.729104 0.495559 6 6 0 -1.891132 1.416539 -0.108142 7 6 0 0.176538 1.472501 -1.404574 8 6 0 0.176536 -1.472511 -1.404565 9 1 0 -1.874123 -2.506708 -0.108863 10 1 0 -3.701974 -1.229164 1.005356 11 1 0 -3.701971 1.229173 1.005350 12 1 0 -1.874119 2.506708 -0.108876 13 1 0 1.001264 1.051289 -1.963048 14 1 0 1.001263 -1.051304 -1.963042 15 1 0 0.187761 -2.553104 -1.401137 16 1 0 0.187765 2.553093 -1.401152 17 16 0 1.965398 0.000000 0.617940 18 8 0 3.147035 -0.000001 -0.144227 19 8 0 1.544432 0.000012 1.957301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147561 2.782387 4.230467 4.926882 4.605232 14 H 2.782387 2.147561 3.455436 4.605232 4.926882 15 H 3.488061 2.136850 2.699155 4.041286 4.876255 16 H 2.136850 3.488061 4.663872 4.876255 4.041286 17 S 3.183605 3.183606 4.172123 4.900888 4.900888 18 O 4.053901 4.053902 5.233644 6.104009 6.104008 19 O 3.689217 3.689220 4.251560 4.715787 4.715784 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713236 4.936112 6.011018 14 H 4.230467 2.713236 1.081428 3.718067 5.564482 15 H 4.663872 4.025622 1.080657 2.433822 4.761729 16 H 2.699155 1.080657 4.025622 5.614533 5.935218 17 S 4.172122 3.075522 3.075523 4.642602 5.812060 18 O 5.233642 3.546912 3.546915 5.612206 7.052751 19 O 4.251554 3.916830 3.916837 4.715846 5.471915 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718067 0.000000 14 H 6.011018 4.936112 2.102594 0.000000 15 H 5.935218 5.614533 3.737537 1.798034 0.000000 16 H 4.761729 2.433822 1.798034 3.737537 5.106198 17 S 5.812059 4.642600 2.948943 2.948943 3.708774 18 O 7.052750 5.612203 3.002941 3.002943 4.105540 19 O 5.471910 4.715835 4.095041 4.095045 4.431486 16 17 18 19 16 H 0.000000 17 S 3.708773 0.000000 18 O 4.105537 1.406116 0.000000 19 O 4.431476 1.403959 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329707 0.6209512 0.6170345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560280838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996789014E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 -0.000324218 0.000005055 -0.000452861 2 6 -0.000324230 -0.000005057 -0.000452887 3 6 -0.000151582 0.000011033 -0.000164457 4 6 0.000082152 -0.000009142 0.000169758 5 6 0.000082138 0.000009144 0.000169730 6 6 -0.000151566 -0.000011037 -0.000164429 7 6 -0.000472823 -0.000018268 -0.000695122 8 6 -0.000472820 0.000018264 -0.000695113 9 1 -0.000015002 0.000001358 -0.000018695 10 1 0.000026069 0.000001880 0.000032828 11 1 0.000026065 -0.000001879 0.000032818 12 1 -0.000015002 -0.000001358 -0.000018696 13 1 -0.000046246 -0.000004095 -0.000067072 14 1 -0.000046235 0.000004092 -0.000067056 15 1 -0.000040980 0.000002156 -0.000065899 16 1 -0.000040968 -0.000002158 -0.000065886 17 16 0.000757365 -0.000000006 0.001368141 18 8 0.000126366 0.000000014 0.000299249 19 8 0.001001516 0.000000005 0.000855649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368141 RMS 0.000338271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437602 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08385 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787873 0.744232 -0.814792 2 6 0 -0.787874 -0.744238 -0.814788 3 6 0 -1.893531 -1.416551 -0.110988 4 6 0 -2.878255 -0.729107 0.498466 5 6 0 -2.878254 0.729112 0.498462 6 6 0 -1.893529 1.416550 -0.110995 7 6 0 0.168572 1.472277 -1.416418 8 6 0 0.168570 -1.472288 -1.416410 9 1 0 -1.877021 -2.506722 -0.112618 10 1 0 -3.698105 -1.229151 1.012626 11 1 0 -3.698103 1.229160 1.012619 12 1 0 -1.877017 2.506721 -0.112631 13 1 0 0.992131 1.050269 -1.975973 14 1 0 0.992130 -1.050285 -1.975966 15 1 0 0.179556 -2.552835 -1.414330 16 1 0 0.179560 2.552824 -1.414343 17 16 0 1.970247 0.000000 0.626574 18 8 0 3.148642 -0.000001 -0.140584 19 8 0 1.557166 0.000012 1.968432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147187 2.781551 4.229707 4.926349 4.604981 14 H 2.781551 2.147187 3.455334 4.604981 4.926349 15 H 3.487982 2.136912 2.699543 4.041655 4.876489 16 H 2.136912 3.487982 4.663945 4.876489 4.041655 17 S 3.199788 3.199789 4.180837 4.904690 4.904689 18 O 4.062584 4.062585 5.237461 6.104381 6.104380 19 O 3.714755 3.714759 4.270591 4.729204 4.729201 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 3.455335 1.081407 2.711948 4.935211 6.010474 14 H 4.229707 2.711948 1.081407 3.718239 5.564349 15 H 4.663945 4.025127 1.080604 2.434356 4.762196 16 H 2.699543 1.080604 4.025127 5.614536 5.935470 17 S 4.180836 3.096361 3.096362 4.650971 5.812922 18 O 5.237459 3.560361 3.560364 5.616202 7.051145 19 O 4.270584 3.943725 3.943732 4.733722 5.481084 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010474 4.935211 2.100554 0.000000 15 H 5.935470 5.614536 3.736051 1.798157 0.000000 16 H 4.762196 2.434356 1.798157 3.736051 5.105659 17 S 5.812922 4.650969 2.972041 2.972040 3.726772 18 O 7.051143 5.616198 3.020307 3.020308 4.117628 19 O 5.481079 4.733711 4.120756 4.120760 4.456221 16 17 18 19 16 H 0.000000 17 S 3.726770 0.000000 18 O 4.117623 1.406110 0.000000 19 O 4.456211 1.404001 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223838 0.6179588 0.6156230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545144072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507734883E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-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 -0.000305641 0.000005093 -0.000423852 2 6 -0.000305635 -0.000005098 -0.000423835 3 6 -0.000142323 0.000010702 -0.000153620 4 6 0.000072808 -0.000008472 0.000149956 5 6 0.000072816 0.000008471 0.000149972 6 6 -0.000142321 -0.000010702 -0.000153629 7 6 -0.000448839 -0.000015857 -0.000651512 8 6 -0.000448848 0.000015848 -0.000651526 9 1 -0.000013895 0.000001279 -0.000017092 10 1 0.000023971 0.000001771 0.000029455 11 1 0.000023973 -0.000001771 0.000029461 12 1 -0.000013894 -0.000001279 -0.000017091 13 1 -0.000044509 -0.000003336 -0.000063781 14 1 -0.000044516 0.000003337 -0.000063792 15 1 -0.000038838 0.000001818 -0.000061214 16 1 -0.000038845 -0.000001817 -0.000061221 17 16 0.000726207 -0.000000020 0.001303636 18 8 0.000107416 0.000000014 0.000269197 19 8 0.000960913 0.000000018 0.000810488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303636 RMS 0.000320630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476467 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32815 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793297 0.744230 -0.822371 2 6 0 -0.793298 -0.744236 -0.822367 3 6 0 -1.895921 -1.416558 -0.113807 4 6 0 -2.877187 -0.729115 0.501186 5 6 0 -2.877186 0.729119 0.501182 6 6 0 -1.895919 1.416557 -0.113814 7 6 0 0.160578 1.472085 -1.428173 8 6 0 0.160576 -1.472096 -1.428165 9 1 0 -1.879869 -2.506730 -0.116249 10 1 0 -3.694375 -1.229139 1.019574 11 1 0 -3.694372 1.229148 1.019568 12 1 0 -1.879864 2.506729 -0.116262 13 1 0 0.982872 1.049360 -1.989007 14 1 0 0.982870 -1.049375 -1.989001 15 1 0 0.171332 -2.552598 -1.427306 16 1 0 0.171336 2.552587 -1.427320 17 16 0 1.975161 0.000000 0.635275 18 8 0 3.150111 0.000000 -0.137133 19 8 0 1.570084 0.000012 1.979608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146840 2.780794 4.229016 4.925859 4.604741 14 H 2.780794 2.146840 3.455231 4.604741 4.925859 15 H 3.487912 2.136969 2.699890 4.041985 4.876699 16 H 2.136969 3.487912 4.664009 4.876699 4.041985 17 S 3.216049 3.216049 4.189634 4.908653 4.908652 18 O 4.071105 4.071106 5.241146 6.104701 6.104700 19 O 3.740390 3.740394 4.289784 4.742950 4.742947 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 3.455231 1.081387 2.710803 4.934398 6.009971 14 H 4.229016 2.710803 1.081387 3.718381 5.564213 15 H 4.664009 4.024698 1.080556 2.434831 4.762610 16 H 2.699890 1.080556 4.024698 5.614538 5.935694 17 S 4.189633 3.117301 3.117302 4.659371 5.813958 18 O 5.241144 3.573671 3.573674 5.620038 7.049520 19 O 4.289777 3.970728 3.970735 4.751689 5.490629 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718381 0.000000 14 H 6.009971 4.934398 2.098735 0.000000 15 H 5.935694 5.614538 3.734729 1.798270 0.000000 16 H 4.762610 2.434831 1.798270 3.734729 5.105185 17 S 5.813957 4.659369 2.995438 2.995439 3.744836 18 O 7.049518 5.620034 3.037683 3.037685 4.129579 19 O 5.490624 4.751678 4.146789 4.146794 4.481004 16 17 18 19 16 H 0.000000 17 S 3.744834 0.000000 18 O 4.129574 1.406101 0.000000 19 O 4.480993 1.404037 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119669 0.6149655 0.6141796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541740601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938180301E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289129 0.000005131 -0.000398103 2 6 -0.000289143 -0.000005134 -0.000398130 3 6 -0.000134250 0.000010323 -0.000144260 4 6 0.000064399 -0.000007864 0.000132729 5 6 0.000064393 0.000007865 0.000132715 6 6 -0.000134240 -0.000010326 -0.000144242 7 6 -0.000427521 -0.000013964 -0.000612913 8 6 -0.000427518 0.000013960 -0.000612904 9 1 -0.000012917 0.000001201 -0.000015696 10 1 0.000022083 0.000001673 0.000026529 11 1 0.000022080 -0.000001673 0.000026523 12 1 -0.000012917 -0.000001202 -0.000015695 13 1 -0.000042966 -0.000002721 -0.000060755 14 1 -0.000042959 0.000002718 -0.000060744 15 1 -0.000036939 0.000001543 -0.000057118 16 1 -0.000036932 -0.000001544 -0.000057110 17 16 0.000698642 -0.000000007 0.001245706 18 8 0.000090884 0.000000005 0.000243539 19 8 0.000924951 0.000000014 0.000769928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245706 RMS 0.000304998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004509166 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57246 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798714 0.744225 -0.829873 2 6 0 -0.798716 -0.744232 -0.829869 3 6 0 -1.898307 -1.416562 -0.116596 4 6 0 -2.876204 -0.729121 0.503729 5 6 0 -2.876203 0.729126 0.503726 6 6 0 -1.898304 1.416561 -0.116603 7 6 0 0.152560 1.471920 -1.439837 8 6 0 0.152558 -1.471931 -1.439829 9 1 0 -1.882672 -2.506734 -0.119767 10 1 0 -3.690781 -1.229128 1.026217 11 1 0 -3.690779 1.229137 1.026210 12 1 0 -1.882666 2.506733 -0.119779 13 1 0 0.973496 1.048547 -2.002135 14 1 0 0.973495 -1.048563 -2.002128 15 1 0 0.163092 -2.552390 -1.440079 16 1 0 0.163097 2.552378 -1.440092 17 16 0 1.980137 0.000000 0.644033 18 8 0 3.151449 -0.000001 -0.133859 19 8 0 1.583183 0.000012 1.990822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780107 4.228388 4.925409 4.604514 14 H 2.780107 2.146518 3.455126 4.604514 4.925409 15 H 3.487850 2.137023 2.700199 4.042279 4.876887 16 H 2.137023 3.487850 4.664066 4.876888 4.042279 17 S 3.232381 3.232382 4.198515 4.912775 4.912774 18 O 4.079473 4.079474 5.244709 6.104977 6.104976 19 O 3.766114 3.766118 4.309137 4.757018 4.757015 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709786 4.933662 6.009509 14 H 4.228388 2.709786 1.081369 3.718499 5.564076 15 H 4.664066 4.024323 1.080510 2.435253 4.762979 16 H 2.700199 1.080510 4.024323 5.614539 5.935895 17 S 4.198513 3.138328 3.138329 4.667804 5.815164 18 O 5.244706 3.586846 3.586849 5.623725 7.047882 19 O 4.309130 3.997827 3.997834 4.769750 5.500541 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009509 4.933662 2.097110 0.000000 15 H 5.935895 5.614539 3.733551 1.798374 0.000000 16 H 4.762979 2.435253 1.798374 3.733551 5.104768 17 S 5.815163 4.667802 3.019103 3.019102 3.762960 18 O 7.047880 5.623720 3.055059 3.055060 4.141398 19 O 5.500536 4.769738 4.173110 4.173114 4.505829 16 17 18 19 16 H 0.000000 17 S 3.762958 0.000000 18 O 4.141393 1.406090 0.000000 19 O 4.505818 1.404070 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017259 0.6127040 0.6119718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551160064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297366600E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274595 0.000005164 -0.000375447 2 6 -0.000274577 -0.000005169 -0.000375411 3 6 -0.000127167 0.000009940 -0.000136129 4 6 0.000056891 -0.000007292 0.000117743 5 6 0.000056904 0.000007290 0.000117767 6 6 -0.000127174 -0.000009940 -0.000136150 7 6 -0.000408413 -0.000012472 -0.000578550 8 6 -0.000408428 0.000012465 -0.000578573 9 1 -0.000012074 0.000001131 -0.000014504 10 1 0.000020395 0.000001579 0.000023989 11 1 0.000020399 -0.000001579 0.000023997 12 1 -0.000012075 -0.000001131 -0.000014507 13 1 -0.000041560 -0.000002220 -0.000057924 14 1 -0.000041573 0.000002222 -0.000057944 15 1 -0.000035229 0.000001322 -0.000053514 16 1 -0.000035240 -0.000001322 -0.000053526 17 16 0.000673925 -0.000000009 0.001193494 18 8 0.000076506 0.000000009 0.000221783 19 8 0.000893084 0.000000012 0.000733404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193494 RMS 0.000291104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81676 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804127 0.744220 -0.837302 2 6 0 -0.804128 -0.744227 -0.837298 3 6 0 -1.900690 -1.416563 -0.119360 4 6 0 -2.875304 -0.729127 0.506107 5 6 0 -2.875302 0.729131 0.506103 6 6 0 -1.900688 1.416562 -0.119367 7 6 0 0.144522 1.471777 -1.451408 8 6 0 0.144519 -1.471789 -1.451400 9 1 0 -1.885434 -2.506734 -0.123184 10 1 0 -3.687318 -1.229118 1.032572 11 1 0 -3.687315 1.229127 1.032566 12 1 0 -1.885430 2.506734 -0.123197 13 1 0 0.964017 1.047820 -2.015331 14 1 0 0.964015 -1.047835 -2.015326 15 1 0 0.154842 -2.552206 -1.452656 16 1 0 0.154846 2.552194 -1.452670 17 16 0 1.985170 0.000000 0.652843 18 8 0 3.152665 0.000000 -0.130744 19 8 0 1.596461 0.000013 2.002066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146219 2.779483 4.227817 4.924995 4.604299 14 H 2.779483 2.146219 3.455023 4.604299 4.924995 15 H 3.487794 2.137072 2.700477 4.042543 4.877057 16 H 2.137072 3.487794 4.664116 4.877057 4.042543 17 S 3.248780 3.248781 4.207476 4.917048 4.917047 18 O 4.087700 4.087701 5.248159 6.105211 6.105210 19 O 3.791923 3.791927 4.328648 4.771395 4.771392 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455023 1.081352 2.708878 4.932996 6.009083 14 H 4.227817 2.708878 1.081352 3.718595 5.563941 15 H 4.664116 4.023996 1.080467 2.435629 4.763308 16 H 2.700477 1.080467 4.023996 5.614538 5.936074 17 S 4.207475 3.159429 3.159430 4.676271 5.816531 18 O 5.248157 3.599890 3.599894 5.627274 7.046233 19 O 4.328642 4.025010 4.025017 4.787908 5.510807 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009083 4.932996 2.095655 0.000000 15 H 5.936074 5.614538 3.732499 1.798469 0.000000 16 H 4.763308 2.435629 1.798469 3.732499 5.104400 17 S 5.816531 4.676269 3.042998 3.042999 3.781135 18 O 7.046231 5.627270 3.072422 3.072425 4.153089 19 O 5.510802 4.787897 4.199686 4.199691 4.530694 16 17 18 19 16 H 0.000000 17 S 3.781133 0.000000 18 O 4.153084 1.406077 0.000000 19 O 4.530682 1.404100 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916653 0.6111964 0.6089787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574488975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593284164E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261681 0.000005188 -0.000355353 2 6 -0.000261702 -0.000005190 -0.000355392 3 6 -0.000121054 0.000009567 -0.000129162 4 6 0.000050338 -0.000006803 0.000104810 5 6 0.000050327 0.000006805 0.000104787 6 6 -0.000121046 -0.000009570 -0.000129139 7 6 -0.000391266 -0.000011296 -0.000547925 8 6 -0.000391261 0.000011294 -0.000547911 9 1 -0.000011349 0.000001067 -0.000013500 10 1 0.000018909 0.000001497 0.000021802 11 1 0.000018907 -0.000001496 0.000021796 12 1 -0.000011346 -0.000001067 -0.000013495 13 1 -0.000040295 -0.000001819 -0.000055327 14 1 -0.000040283 0.000001815 -0.000055307 15 1 -0.000033702 0.000001144 -0.000050345 16 1 -0.000033690 -0.000001145 -0.000050331 17 16 0.000651451 -0.000000011 0.001146208 18 8 0.000063975 0.000000004 0.000203445 19 8 0.000864767 0.000000017 0.000700339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146208 RMS 0.000278700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004590089 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06106 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809536 0.744214 -0.844664 2 6 0 -0.809537 -0.744221 -0.844660 3 6 0 -1.903076 -1.416561 -0.122106 4 6 0 -2.874480 -0.729131 0.508331 5 6 0 -2.874479 0.729136 0.508327 6 6 0 -1.903072 1.416561 -0.122112 7 6 0 0.136467 1.471654 -1.462887 8 6 0 0.136465 -1.471665 -1.462879 9 1 0 -1.888166 -2.506732 -0.126517 10 1 0 -3.683977 -1.229109 1.038662 11 1 0 -3.683974 1.229117 1.038655 12 1 0 -1.888160 2.506731 -0.126529 13 1 0 0.954445 1.047166 -2.028580 14 1 0 0.954444 -1.047182 -2.028573 15 1 0 0.146585 -2.552042 -1.465048 16 1 0 0.146590 2.552031 -1.465061 17 16 0 1.990254 0.000000 0.661697 18 8 0 3.153766 0.000000 -0.127770 19 8 0 1.609913 0.000013 2.013330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778915 4.227295 4.924614 4.604097 14 H 2.778915 2.145942 3.454921 4.604097 4.924614 15 H 3.487743 2.137117 2.700726 4.042779 4.877209 16 H 2.137117 3.487743 4.664159 4.877209 4.042779 17 S 3.265241 3.265242 4.216515 4.921462 4.921461 18 O 4.095797 4.095799 5.251507 6.105408 6.105407 19 O 3.817814 3.817818 4.348317 4.786069 4.786066 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 3.454921 1.081336 2.708066 4.932390 6.008690 14 H 4.227295 2.708066 1.081336 3.718674 5.563810 15 H 4.664159 4.023709 1.080427 2.435966 4.763603 16 H 2.700726 1.080427 4.023709 5.614536 5.936235 17 S 4.216514 3.180589 3.180590 4.684775 5.818049 18 O 5.251504 3.612810 3.612813 5.630699 7.044572 19 O 4.348309 4.052266 4.052274 4.806170 5.521412 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008690 4.932390 2.094348 0.000000 15 H 5.936235 5.614536 3.731556 1.798556 0.000000 16 H 4.763603 2.435966 1.798556 3.731556 5.104073 17 S 5.818048 4.684773 3.067091 3.067090 3.799352 18 O 7.044570 5.630694 3.089765 3.089767 4.164657 19 O 5.521407 4.806158 4.226489 4.226493 4.555593 16 17 18 19 16 H 0.000000 17 S 3.799350 0.000000 18 O 4.164651 1.406065 0.000000 19 O 4.555581 1.404127 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817884 0.6096573 0.6059871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612787705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832734466E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 -0.000250270 0.000005185 -0.000337598 2 6 -0.000250251 -0.000005191 -0.000337561 3 6 -0.000115714 0.000009216 -0.000123138 4 6 0.000044623 -0.000006365 0.000093584 5 6 0.000044636 0.000006363 0.000093610 6 6 -0.000115718 -0.000009215 -0.000123157 7 6 -0.000375699 -0.000010373 -0.000520400 8 6 -0.000375715 0.000010365 -0.000520426 9 1 -0.000010723 0.000001013 -0.000012640 10 1 0.000017602 0.000001420 0.000019893 11 1 0.000017606 -0.000001420 0.000019900 12 1 -0.000010725 -0.000001013 -0.000012643 13 1 -0.000039102 -0.000001485 -0.000052862 14 1 -0.000039116 0.000001489 -0.000052884 15 1 -0.000032297 0.000001000 -0.000047505 16 1 -0.000032308 -0.000001000 -0.000047517 17 16 0.000630751 -0.000000012 0.001103150 18 8 0.000053014 0.000000015 0.000187985 19 8 0.000839407 0.000000007 0.000670209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103150 RMS 0.000267550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653647 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30537 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814944 0.744207 -0.851963 2 6 0 -0.814946 -0.744213 -0.851959 3 6 0 -1.905465 -1.416558 -0.124837 4 6 0 -2.873729 -0.729135 0.510413 5 6 0 -2.873727 0.729140 0.510409 6 6 0 -1.905462 1.416557 -0.124845 7 6 0 0.128400 1.471545 -1.474274 8 6 0 0.128398 -1.471557 -1.474266 9 1 0 -1.890871 -2.506727 -0.129779 10 1 0 -3.680747 -1.229100 1.044508 11 1 0 -3.680745 1.229108 1.044502 12 1 0 -1.890867 2.506726 -0.129792 13 1 0 0.944795 1.046576 -2.041860 14 1 0 0.944793 -1.046592 -2.041855 15 1 0 0.138327 -2.551896 -1.477263 16 1 0 0.138332 2.551885 -1.477276 17 16 0 1.995383 -0.000001 0.670587 18 8 0 3.154759 0.000000 -0.124919 19 8 0 1.623536 0.000013 2.024610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145685 2.778395 4.226818 4.924264 4.603907 14 H 2.778395 2.145685 3.454823 4.603907 4.924264 15 H 3.487696 2.137160 2.700951 4.042993 4.877347 16 H 2.137159 3.487696 4.664197 4.877346 4.042993 17 S 3.281759 3.281759 4.225630 4.926006 4.926006 18 O 4.103776 4.103778 5.254760 6.105566 6.105565 19 O 3.843785 3.843789 4.368140 4.801025 4.801021 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707335 4.931838 6.008328 14 H 4.226818 2.707335 1.081320 3.718739 5.563683 15 H 4.664197 4.023455 1.080389 2.436268 4.763869 16 H 2.700950 1.080389 4.023455 5.614532 5.936380 17 S 4.225629 3.201796 3.201797 4.693318 5.819704 18 O 5.254757 3.625610 3.625614 5.634011 7.042896 19 O 4.368133 4.079586 4.079594 4.824541 5.532336 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008328 4.931838 2.093169 0.000000 15 H 5.936380 5.614532 3.730706 1.798636 0.000000 16 H 4.763869 2.436267 1.798636 3.730706 5.103781 17 S 5.819703 4.693316 3.091347 3.091348 3.817602 18 O 7.042894 5.634007 3.107076 3.107080 4.176106 19 O 5.532331 4.824529 4.253488 4.253494 4.580523 16 17 18 19 16 H 0.000000 17 S 3.817600 0.000000 18 O 4.176100 1.406052 0.000000 19 O 4.580511 1.404154 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720968 0.6080874 0.6029982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667070289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021415863E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-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 -0.000240017 0.000005179 -0.000321677 2 6 -0.000240037 -0.000005180 -0.000321715 3 6 -0.000111057 0.000008890 -0.000117943 4 6 0.000039715 -0.000006004 0.000083877 5 6 0.000039705 0.000006006 0.000083855 6 6 -0.000111050 -0.000008893 -0.000117919 7 6 -0.000361497 -0.000009633 -0.000495550 8 6 -0.000361492 0.000009633 -0.000495538 9 1 -0.000010187 0.000000965 -0.000011919 10 1 0.000016463 0.000001356 0.000018242 11 1 0.000016460 -0.000001356 0.000018235 12 1 -0.000010186 -0.000000965 -0.000011915 13 1 -0.000038010 -0.000001225 -0.000050594 14 1 -0.000037997 0.000001220 -0.000050573 15 1 -0.000031030 0.000000885 -0.000044988 16 1 -0.000031017 -0.000000886 -0.000044975 17 16 0.000611447 -0.000000013 0.001063681 18 8 0.000043336 0.000000002 0.000174899 19 8 0.000816450 0.000000020 0.000642518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063681 RMS 0.000257441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004738514 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54967 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820353 0.744199 -0.859205 2 6 0 -0.820355 -0.744205 -0.859202 3 6 0 -1.907861 -1.416553 -0.127563 4 6 0 -2.873042 -0.729139 0.512364 5 6 0 -2.873041 0.729143 0.512361 6 6 0 -1.907858 1.416552 -0.127569 7 6 0 0.120324 1.471449 -1.485568 8 6 0 0.120322 -1.471461 -1.485560 9 1 0 -1.893559 -2.506720 -0.132986 10 1 0 -3.677619 -1.229091 1.050131 11 1 0 -3.677616 1.229100 1.050125 12 1 0 -1.893554 2.506719 -0.132998 13 1 0 0.935076 1.046041 -2.055156 14 1 0 0.935075 -1.046057 -2.055149 15 1 0 0.130072 -2.551765 -1.489310 16 1 0 0.130077 2.551753 -1.489323 17 16 0 2.000550 -0.000001 0.679509 18 8 0 3.155648 0.000000 -0.122177 19 8 0 1.637326 0.000013 2.035897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145447 2.777918 4.226379 4.923941 4.603729 14 H 2.777918 2.145447 3.454728 4.603729 4.923941 15 H 3.487652 2.137199 2.701154 4.043187 4.877472 16 H 2.137199 3.487652 4.664229 4.877472 4.043187 17 S 3.298329 3.298330 4.234816 4.930668 4.930667 18 O 4.111646 4.111648 5.257926 6.105686 6.105684 19 O 3.869834 3.869839 4.388117 4.816247 4.816243 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706674 4.931332 6.007994 14 H 4.226379 2.706674 1.081306 3.718793 5.563561 15 H 4.664229 4.023227 1.080354 2.436540 4.764109 16 H 2.701154 1.080354 4.023227 5.614526 5.936511 17 S 4.234815 3.223038 3.223039 4.701902 5.821480 18 O 5.257923 3.638295 3.638299 5.637221 7.041201 19 O 4.388109 4.106962 4.106970 4.843027 5.543561 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007994 4.931332 2.092099 0.000000 15 H 5.936511 5.614526 3.729936 1.798710 0.000000 16 H 4.764109 2.436540 1.798710 3.729936 5.103518 17 S 5.821479 4.701899 3.115739 3.115738 3.835878 18 O 7.041199 5.637216 3.124348 3.124350 4.187442 19 O 5.543555 4.843014 4.280659 4.280664 4.605482 16 17 18 19 16 H 0.000000 17 S 3.835876 0.000000 18 O 4.187435 1.406041 0.000000 19 O 4.605469 1.404180 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625916 0.6064877 0.6000131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738319584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164004322E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000230803 0.000005148 -0.000307399 2 6 -0.000230785 -0.000005153 -0.000307366 3 6 -0.000106916 0.000008597 -0.000113366 4 6 0.000035462 -0.000005681 0.000075370 5 6 0.000035472 0.000005679 0.000075391 6 6 -0.000106917 -0.000008598 -0.000113385 7 6 -0.000348344 -0.000009052 -0.000472843 8 6 -0.000348359 0.000009045 -0.000472867 9 1 -0.000009718 0.000000924 -0.000011298 10 1 0.000015462 0.000001297 0.000016781 11 1 0.000015465 -0.000001296 0.000016787 12 1 -0.000009719 -0.000000924 -0.000011302 13 1 -0.000036947 -0.000001006 -0.000048419 14 1 -0.000036962 0.000001010 -0.000048442 15 1 -0.000029832 0.000000792 -0.000042688 16 1 -0.000029843 -0.000000792 -0.000042699 17 16 0.000593199 -0.000000015 0.001027180 18 8 0.000034691 0.000000017 0.000163737 19 8 0.000795396 0.000000007 0.000616828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027180 RMS 0.000248177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004843416 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79398 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825765 0.744190 -0.866396 2 6 0 -0.825767 -0.744197 -0.866392 3 6 0 -1.910266 -1.416547 -0.130284 4 6 0 -2.872416 -0.729142 0.514196 5 6 0 -2.872414 0.729146 0.514192 6 6 0 -1.910263 1.416546 -0.130292 7 6 0 0.112243 1.471363 -1.496771 8 6 0 0.112240 -1.471375 -1.496764 9 1 0 -1.896234 -2.506712 -0.136149 10 1 0 -3.674581 -1.229083 1.055552 11 1 0 -3.674578 1.229092 1.055546 12 1 0 -1.896229 2.506711 -0.136162 13 1 0 0.925302 1.045553 -2.068449 14 1 0 0.925299 -1.045569 -2.068445 15 1 0 0.121824 -2.551644 -1.501197 16 1 0 0.121829 2.551633 -1.501210 17 16 0 2.005752 -0.000001 0.688457 18 8 0 3.156439 0.000000 -0.119529 19 8 0 1.651278 0.000013 2.047187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145224 2.777479 4.225975 4.923642 4.603563 14 H 2.777478 2.145224 3.454637 4.603563 4.923642 15 H 3.487610 2.137235 2.701340 4.043364 4.877586 16 H 2.137235 3.487610 4.664257 4.877586 4.043364 17 S 3.314947 3.314948 4.244070 4.935436 4.935436 18 O 4.119415 4.119417 5.261010 6.105763 6.105762 19 O 3.895960 3.895965 4.408244 4.831722 4.831718 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706071 4.930866 6.007685 14 H 4.225975 2.706071 1.081293 3.718838 5.563446 15 H 4.664257 4.023022 1.080321 2.436788 4.764328 16 H 2.701340 1.080321 4.023022 5.614519 5.936630 17 S 4.244070 3.244304 3.244306 4.710527 5.823365 18 O 5.261007 3.650868 3.650873 5.640336 7.039481 19 O 4.408237 4.134385 4.134394 4.861632 5.555069 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563446 3.718838 0.000000 14 H 6.007685 4.930866 2.091123 0.000000 15 H 5.936630 5.614519 3.729234 1.798778 0.000000 16 H 4.764328 2.436788 1.798778 3.729233 5.103277 17 S 5.823364 4.710526 3.140237 3.140239 3.854174 18 O 7.039479 5.640331 3.141568 3.141572 4.198665 19 O 5.555064 4.861620 4.307976 4.307983 4.630466 16 17 18 19 16 H 0.000000 17 S 3.854172 0.000000 18 O 4.198658 1.406031 0.000000 19 O 4.630454 1.404208 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532728 0.6048592 0.5970331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827447035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264271560E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 -0.000222310 0.000005124 -0.000294308 2 6 -0.000222332 -0.000005125 -0.000294347 3 6 -0.000103220 0.000008327 -0.000109338 4 6 0.000031828 -0.000005419 0.000067917 5 6 0.000031820 0.000005420 0.000067898 6 6 -0.000103216 -0.000008329 -0.000109317 7 6 -0.000336074 -0.000008582 -0.000451950 8 6 -0.000336067 0.000008582 -0.000451936 9 1 -0.000009314 0.000000889 -0.000010772 10 1 0.000014585 0.000001246 0.000015497 11 1 0.000014583 -0.000001246 0.000015492 12 1 -0.000009312 -0.000000890 -0.000010767 13 1 -0.000035944 -0.000000834 -0.000046393 14 1 -0.000035932 0.000000829 -0.000046372 15 1 -0.000028738 0.000000718 -0.000040620 16 1 -0.000028725 -0.000000719 -0.000040607 17 16 0.000575714 -0.000000016 0.000993092 18 8 0.000026848 0.000000005 0.000154104 19 8 0.000775806 0.000000019 0.000592726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993092 RMS 0.000239585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004971838 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03828 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831180 0.744180 -0.873538 2 6 0 -0.831182 -0.744187 -0.873535 3 6 0 -1.912681 -1.416539 -0.133009 4 6 0 -2.871842 -0.729144 0.515916 5 6 0 -2.871841 0.729149 0.515913 6 6 0 -1.912678 1.416539 -0.133015 7 6 0 0.104159 1.471285 -1.507884 8 6 0 0.104156 -1.471297 -1.507877 9 1 0 -1.898903 -2.506703 -0.139281 10 1 0 -3.671624 -1.229076 1.060787 11 1 0 -3.671621 1.229085 1.060781 12 1 0 -1.898897 2.506702 -0.139293 13 1 0 0.915479 1.045105 -2.081729 14 1 0 0.915478 -1.045121 -2.081723 15 1 0 0.113585 -2.551534 -1.512934 16 1 0 0.113591 2.551522 -1.512947 17 16 0 2.010980 -0.000001 0.697429 18 8 0 3.157133 0.000000 -0.116965 19 8 0 1.665391 0.000014 2.058475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777071 4.225600 4.923365 4.603408 14 H 2.777071 2.145017 3.454551 4.603408 4.923365 15 H 3.487570 2.137269 2.701511 4.043528 4.877691 16 H 2.137269 3.487570 4.664281 4.877691 4.043528 17 S 3.331609 3.331610 4.253390 4.940299 4.940298 18 O 4.127087 4.127090 5.264015 6.105795 6.105793 19 O 3.922162 3.922167 4.428524 4.847437 4.847433 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705518 4.930434 6.007397 14 H 4.225600 2.705518 1.081281 3.718876 5.563336 15 H 4.664281 4.022833 1.080290 2.437015 4.764530 16 H 2.701511 1.080290 4.022833 5.614510 5.936740 17 S 4.253389 3.265586 3.265587 4.719197 5.825345 18 O 5.264012 3.663330 3.663334 5.643363 7.037730 19 O 4.428515 4.161851 4.161860 4.880363 5.566845 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007397 4.930434 2.090225 0.000000 15 H 5.936739 5.614510 3.728588 1.798842 0.000000 16 H 4.764530 2.437015 1.798842 3.728588 5.103056 17 S 5.825344 4.719195 3.164820 3.164820 3.872484 18 O 7.037728 5.643358 3.158726 3.158729 4.209779 19 O 5.566840 4.880350 4.335421 4.335426 4.655477 16 17 18 19 16 H 0.000000 17 S 3.872482 0.000000 18 O 4.209772 1.406024 0.000000 19 O 4.655463 1.404237 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441399 0.6032030 0.5940593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935318642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325186659E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-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 -0.000214471 0.000005068 -0.000282292 2 6 -0.000214452 -0.000005073 -0.000282259 3 6 -0.000099839 0.000008082 -0.000105683 4 6 0.000028658 -0.000005180 0.000061265 5 6 0.000028668 0.000005179 0.000061286 6 6 -0.000099839 -0.000008083 -0.000105699 7 6 -0.000324407 -0.000008198 -0.000432421 8 6 -0.000324422 0.000008191 -0.000432447 9 1 -0.000008948 0.000000859 -0.000010301 10 1 0.000013805 0.000001203 0.000014339 11 1 0.000013807 -0.000001202 0.000014343 12 1 -0.000008949 -0.000000859 -0.000010306 13 1 -0.000034938 -0.000000687 -0.000044421 14 1 -0.000034951 0.000000692 -0.000044441 15 1 -0.000027680 0.000000659 -0.000038690 16 1 -0.000027692 -0.000000659 -0.000038701 17 16 0.000558771 -0.000000016 0.000960921 18 8 0.000019599 0.000000015 0.000145653 19 8 0.000757282 0.000000009 0.000569856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960921 RMS 0.000231514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 47 Maximum DWI gradient std dev = 0.005120652 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28259 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836600 0.744170 -0.880638 2 6 0 -0.836601 -0.744177 -0.880634 3 6 0 -1.915107 -1.416531 -0.135738 4 6 0 -2.871317 -0.729146 0.517534 5 6 0 -2.871316 0.729151 0.517530 6 6 0 -1.915104 1.416530 -0.135746 7 6 0 0.096077 1.471213 -1.518908 8 6 0 0.096073 -1.471224 -1.518901 9 1 0 -1.901567 -2.506692 -0.142390 10 1 0 -3.668738 -1.229069 1.065851 11 1 0 -3.668736 1.229078 1.065845 12 1 0 -1.901563 2.506691 -0.142403 13 1 0 0.905622 1.044689 -2.094978 14 1 0 0.905619 -1.044706 -2.094974 15 1 0 0.105360 -2.551431 -1.524528 16 1 0 0.105365 2.551419 -1.524540 17 16 0 2.016231 -0.000001 0.706421 18 8 0 3.157729 0.000001 -0.114475 19 8 0 1.679662 0.000014 2.069758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.144824 2.776692 4.225250 4.923107 4.603262 14 H 2.776691 2.144824 3.454469 4.603262 4.923107 15 H 3.487530 2.137301 2.701670 4.043679 4.877788 16 H 2.137301 3.487530 4.664301 4.877788 4.043679 17 S 3.348312 3.348312 4.262770 4.945246 4.945246 18 O 4.134665 4.134667 5.266942 6.105775 6.105774 19 O 3.948440 3.948444 4.448953 4.863382 4.863379 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 3.454469 1.081269 2.705006 4.930033 6.007129 14 H 4.225250 2.705006 1.081269 3.718909 5.563232 15 H 4.664301 4.022658 1.080261 2.437224 4.764716 16 H 2.701670 1.080261 4.022658 5.614500 5.936840 17 S 4.262770 3.286875 3.286877 4.727909 5.827407 18 O 5.266939 3.675678 3.675684 5.646306 7.035939 19 O 4.448945 4.189354 4.189363 4.899222 5.578876 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007128 4.930033 2.089395 0.000000 15 H 5.936840 5.614500 3.727991 1.798901 0.000000 16 H 4.764716 2.437224 1.798901 3.727991 5.102850 17 S 5.827407 4.727908 3.189462 3.189464 3.890804 18 O 7.035937 5.646301 3.175807 3.175813 4.220783 19 O 5.578871 4.899210 4.362970 4.362977 4.680511 16 17 18 19 16 H 0.000000 17 S 3.890802 0.000000 18 O 4.220776 1.406019 0.000000 19 O 4.680498 1.404267 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351922 0.6015202 0.5910930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062748058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349023080E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 -0.000207026 0.000005018 -0.000270966 2 6 -0.000207046 -0.000005018 -0.000271002 3 6 -0.000096713 0.000007859 -0.000102365 4 6 0.000025914 -0.000004990 0.000055325 5 6 0.000025906 0.000004990 0.000055307 6 6 -0.000096709 -0.000007860 -0.000102344 7 6 -0.000313230 -0.000007878 -0.000414034 8 6 -0.000313223 0.000007879 -0.000414018 9 1 -0.000008621 0.000000832 -0.000009897 10 1 0.000013108 0.000001162 0.000013294 11 1 0.000013106 -0.000001163 0.000013291 12 1 -0.000008619 -0.000000833 -0.000009891 13 1 -0.000033961 -0.000000574 -0.000042560 14 1 -0.000033950 0.000000568 -0.000042542 15 1 -0.000026690 0.000000611 -0.000036914 16 1 -0.000026677 -0.000000612 -0.000036902 17 16 0.000542150 -0.000000018 0.000930211 18 8 0.000012782 0.000000005 0.000138092 19 8 0.000739500 0.000000020 0.000547916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930211 RMS 0.000223833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 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 47 Maximum DWI gradient std dev = 0.005292894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52689 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842023 0.744159 -0.887696 2 6 0 -0.842025 -0.744166 -0.887693 3 6 0 -1.917546 -1.416522 -0.138478 4 6 0 -2.870837 -0.729148 0.519055 5 6 0 -2.870835 0.729153 0.519052 6 6 0 -1.917543 1.416522 -0.138484 7 6 0 0.087998 1.471145 -1.529842 8 6 0 0.087995 -1.471157 -1.529835 9 1 0 -1.904235 -2.506681 -0.145488 10 1 0 -3.665919 -1.229062 1.070757 11 1 0 -3.665916 1.229071 1.070751 12 1 0 -1.904229 2.506680 -0.145499 13 1 0 0.895737 1.044302 -2.108188 14 1 0 0.895735 -1.044319 -2.108182 15 1 0 0.097149 -2.551334 -1.535984 16 1 0 0.097155 2.551322 -1.535996 17 16 0 2.021500 -0.000001 0.715432 18 8 0 3.158227 0.000001 -0.112056 19 8 0 1.694091 0.000014 2.081032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776336 4.224923 4.922866 4.603126 14 H 2.776336 2.144643 3.454391 4.603126 4.922866 15 H 3.487492 2.137331 2.701817 4.043821 4.877878 16 H 2.137331 3.487492 4.664318 4.877878 4.043821 17 S 3.365050 3.365051 4.272210 4.950271 4.950270 18 O 4.142148 4.142150 5.269792 6.105699 6.105698 19 O 3.974793 3.974798 4.469533 4.879551 4.879547 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305647 13 H 3.454391 1.081259 2.704528 4.929657 6.006877 14 H 4.224923 2.704528 1.081259 3.718939 5.563135 15 H 4.664318 4.022494 1.080234 2.437419 4.764890 16 H 2.701817 1.080234 4.022494 5.614488 5.936934 17 S 4.272209 3.308165 3.308166 4.736668 5.829544 18 O 5.269788 3.687911 3.687916 5.649167 7.034103 19 O 4.469524 4.216891 4.216900 4.918217 5.591153 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718939 0.000000 14 H 6.006877 4.929657 2.088621 0.000000 15 H 5.936934 5.614488 3.727433 1.798957 0.000000 16 H 4.764890 2.437419 1.798957 3.727433 5.102656 17 S 5.829543 4.736666 3.214147 3.214147 3.909130 18 O 7.034100 5.649160 3.192800 3.192803 4.231675 19 O 5.591147 4.918203 4.390612 4.390617 4.705572 16 17 18 19 16 H 0.000000 17 S 3.909128 0.000000 18 O 4.231667 1.406016 0.000000 19 O 4.705557 1.404301 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264287 0.5998119 0.5881352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210508644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337462674E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 -0.000199930 0.000004959 -0.000260288 2 6 -0.000199913 -0.000004965 -0.000260257 3 6 -0.000093755 0.000007657 -0.000099224 4 6 0.000023478 -0.000004842 0.000049886 5 6 0.000023487 0.000004841 0.000049905 6 6 -0.000093755 -0.000007658 -0.000099241 7 6 -0.000302336 -0.000007606 -0.000396429 8 6 -0.000302353 0.000007600 -0.000396455 9 1 -0.000008319 0.000000809 -0.000009524 10 1 0.000012468 0.000001127 0.000012325 11 1 0.000012470 -0.000001127 0.000012328 12 1 -0.000008322 -0.000000809 -0.000009530 13 1 -0.000032960 -0.000000473 -0.000040723 14 1 -0.000032972 0.000000479 -0.000040742 15 1 -0.000025700 0.000000574 -0.000035212 16 1 -0.000025712 -0.000000574 -0.000035222 17 16 0.000525686 -0.000000017 0.000900574 18 8 0.000006252 0.000000015 0.000131191 19 8 0.000722187 0.000000010 0.000526640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900574 RMS 0.000216432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492617 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77120 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847451 0.744148 -0.894717 2 6 0 -0.847453 -0.744155 -0.894713 3 6 0 -1.919997 -1.416513 -0.141229 4 6 0 -2.870397 -0.729150 0.520485 5 6 0 -2.870395 0.729154 0.520482 6 6 0 -1.919995 1.416512 -0.141236 7 6 0 0.079927 1.471080 -1.540687 8 6 0 0.079923 -1.471092 -1.540680 9 1 0 -1.906905 -2.506670 -0.148577 10 1 0 -3.663159 -1.229055 1.075513 11 1 0 -3.663156 1.229064 1.075507 12 1 0 -1.906900 2.506669 -0.148590 13 1 0 0.885835 1.043939 -2.121343 14 1 0 0.885832 -1.043955 -2.121339 15 1 0 0.088958 -2.551242 -1.547308 16 1 0 0.088963 2.551230 -1.547320 17 16 0 2.026783 -0.000002 0.724460 18 8 0 3.158621 0.000001 -0.109701 19 8 0 1.708680 0.000015 2.092295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144473 2.776002 4.224615 4.922639 4.602998 14 H 2.776002 2.144473 3.454318 4.602998 4.922639 15 H 3.487453 2.137359 2.701956 4.043954 4.877962 16 H 2.137359 3.487453 4.664332 4.877962 4.043954 17 S 3.381821 3.381821 4.281705 4.955364 4.955363 18 O 4.149532 4.149535 5.272559 6.105559 6.105558 19 O 4.001222 4.001227 4.490265 4.895938 4.895934 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704079 4.929303 6.006641 14 H 4.224615 2.704079 1.081249 3.718966 5.563042 15 H 4.664332 4.022337 1.080208 2.437602 4.765054 16 H 2.701956 1.080208 4.022337 5.614474 5.937021 17 S 4.281705 3.329447 3.329449 4.745470 5.831744 18 O 5.272555 3.700021 3.700027 5.651944 7.032211 19 O 4.490257 4.244458 4.244468 4.937350 5.603669 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006641 4.929303 2.087894 0.000000 15 H 5.937021 5.614474 3.726909 1.799009 0.000000 16 H 4.765054 2.437602 1.799009 3.726909 5.102471 17 S 5.831744 4.745469 3.238853 3.238855 3.927457 18 O 7.032209 5.651938 3.209683 3.209689 4.242451 19 O 5.603663 4.937337 4.418325 4.418332 4.730657 16 17 18 19 16 H 0.000000 17 S 3.927456 0.000000 18 O 4.242442 1.406017 0.000000 19 O 4.730642 1.404336 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178487 0.5980790 0.5851869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379334750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291695224E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 -0.000192990 0.000004897 -0.000249936 2 6 -0.000193007 -0.000004896 -0.000249969 3 6 -0.000090923 0.000007459 -0.000096290 4 6 0.000021303 -0.000004677 0.000044915 5 6 0.000021295 0.000004677 0.000044897 6 6 -0.000090919 -0.000007461 -0.000096269 7 6 -0.000291634 -0.000007369 -0.000379478 8 6 -0.000291628 0.000007371 -0.000379463 9 1 -0.000008040 0.000000788 -0.000009191 10 1 0.000011881 0.000001094 0.000011428 11 1 0.000011879 -0.000001094 0.000011426 12 1 -0.000008036 -0.000000788 -0.000009183 13 1 -0.000031968 -0.000000395 -0.000038964 14 1 -0.000031957 0.000000388 -0.000038947 15 1 -0.000024766 0.000000541 -0.000033617 16 1 -0.000024753 -0.000000542 -0.000033607 17 16 0.000509283 -0.000000019 0.000871710 18 8 -0.000000138 0.000000006 0.000124773 19 8 0.000705118 0.000000020 0.000505763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871710 RMS 0.000209221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718227 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01551 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852882 0.744136 -0.901700 2 6 0 -0.852883 -0.744143 -0.901697 3 6 0 -1.922463 -1.416504 -0.143996 4 6 0 -2.869996 -0.729151 0.521827 5 6 0 -2.869994 0.729155 0.521824 6 6 0 -1.922460 1.416503 -0.144002 7 6 0 0.071867 1.471017 -1.551442 8 6 0 0.071863 -1.471029 -1.551435 9 1 0 -1.909584 -2.506658 -0.151668 10 1 0 -3.660455 -1.229049 1.080125 11 1 0 -3.660452 1.229058 1.080120 12 1 0 -1.909578 2.506657 -0.151679 13 1 0 0.875924 1.043595 -2.134435 14 1 0 0.875922 -1.043612 -2.134429 15 1 0 0.080787 -2.551153 -1.558504 16 1 0 0.080793 2.551141 -1.558516 17 16 0 2.032075 -0.000002 0.733506 18 8 0 3.158908 0.000001 -0.107411 19 8 0 1.723430 0.000015 2.103545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144314 2.775685 4.224324 4.922426 4.602878 14 H 2.775685 2.144314 3.454249 4.602878 4.922426 15 H 3.487414 2.137386 2.702087 4.044080 4.878042 16 H 2.137386 3.487414 4.664344 4.878042 4.044080 17 S 3.398620 3.398621 4.291254 4.960521 4.960520 18 O 4.156812 4.156815 5.275240 6.105349 6.105347 19 O 4.027728 4.027734 4.511153 4.912542 4.912538 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703653 4.928968 6.006417 14 H 4.224324 2.703653 1.081240 3.718991 5.562955 15 H 4.664344 4.022187 1.080184 2.437774 4.765209 16 H 2.702087 1.080184 4.022187 5.614459 5.937104 17 S 4.291253 3.350717 3.350718 4.754318 5.834004 18 O 5.275236 3.711999 3.712005 5.654637 7.030258 19 O 4.511144 4.272053 4.272063 4.956631 5.616423 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006417 4.928968 2.087207 0.000000 15 H 5.937103 5.614459 3.726413 1.799058 0.000000 16 H 4.765209 2.437774 1.799058 3.726413 5.102294 17 S 5.834003 4.754316 3.263567 3.263567 3.945784 18 O 7.030255 5.654629 3.226442 3.226446 4.253103 19 O 5.616416 4.956615 4.446100 4.446106 4.755769 16 17 18 19 16 H 0.000000 17 S 3.945782 0.000000 18 O 4.253094 1.406021 0.000000 19 O 4.755753 1.404375 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094516 0.5963223 0.5822492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9569965663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212511269E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186193 0.000004806 -0.000239929 2 6 -0.000186180 -0.000004812 -0.000239903 3 6 -0.000088166 0.000007270 -0.000093412 4 6 0.000019301 -0.000004537 0.000040250 5 6 0.000019310 0.000004536 0.000040268 6 6 -0.000088166 -0.000007271 -0.000093430 7 6 -0.000280987 -0.000007148 -0.000362921 8 6 -0.000281002 0.000007142 -0.000362946 9 1 -0.000007767 0.000000768 -0.000008867 10 1 0.000011324 0.000001065 0.000010578 11 1 0.000011325 -0.000001065 0.000010580 12 1 -0.000007771 -0.000000767 -0.000008875 13 1 -0.000030930 -0.000000318 -0.000037200 14 1 -0.000030940 0.000000326 -0.000037217 15 1 -0.000023813 0.000000515 -0.000032059 16 1 -0.000023825 -0.000000515 -0.000032066 17 16 0.000492788 -0.000000017 0.000843297 18 8 -0.000006411 0.000000014 0.000118660 19 8 0.000688103 0.000000010 0.000485192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843297 RMS 0.000202126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962967 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25981 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858315 0.744124 -0.908647 2 6 0 -0.858316 -0.744131 -0.908644 3 6 0 -1.924943 -1.416494 -0.146779 4 6 0 -2.869632 -0.729152 0.523083 5 6 0 -2.869630 0.729156 0.523079 6 6 0 -1.924941 1.416493 -0.146786 7 6 0 0.063822 1.470957 -1.562104 8 6 0 0.063818 -1.470969 -1.562098 9 1 0 -1.912271 -2.506646 -0.154762 10 1 0 -3.657806 -1.229042 1.084599 11 1 0 -3.657804 1.229051 1.084593 12 1 0 -1.912267 2.506645 -0.154775 13 1 0 0.866016 1.043269 -2.147450 14 1 0 0.866012 -1.043286 -2.147446 15 1 0 0.072641 -2.551067 -1.569575 16 1 0 0.072647 2.551055 -1.569586 17 16 0 2.037374 -0.000002 0.742570 18 8 0 3.159080 0.000002 -0.105187 19 8 0 1.738345 0.000015 2.114782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775385 4.224047 4.922224 4.602765 14 H 2.775385 2.144163 3.454184 4.602765 4.922223 15 H 3.487376 2.137412 2.702211 4.044201 4.878117 16 H 2.137412 3.487376 4.664354 4.878117 4.044201 17 S 3.415444 3.415444 4.300855 4.965737 4.965737 18 O 4.163979 4.163982 5.277829 6.105060 6.105058 19 O 4.054314 4.054319 4.532200 4.929365 4.929361 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703248 4.928649 6.006206 14 H 4.224047 2.703248 1.081232 3.719016 5.562873 15 H 4.664354 4.022041 1.080160 2.437939 4.765357 16 H 2.702211 1.080161 4.022041 5.614443 5.937181 17 S 4.300855 3.371966 3.371967 4.763210 5.836318 18 O 5.277825 3.723834 3.723841 5.657238 7.028234 19 O 4.532192 4.299673 4.299684 4.976061 5.629414 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719015 0.000000 14 H 6.006206 4.928649 2.086555 0.000000 15 H 5.937181 5.614443 3.725941 1.799105 0.000000 16 H 4.765357 2.437938 1.799105 3.725941 5.102123 17 S 5.836318 4.763210 3.288268 3.288270 3.964105 18 O 7.028231 5.657232 3.243052 3.243059 4.263624 19 O 5.629408 4.976047 4.473919 4.473928 4.780907 16 17 18 19 16 H 0.000000 17 S 3.964103 0.000000 18 O 4.263615 1.406028 0.000000 19 O 4.780891 1.404416 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012369 0.5945427 0.5793230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783101609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100388019E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179405 0.000004742 -0.000230048 2 6 -0.000179419 -0.000004739 -0.000230079 3 6 -0.000085453 0.000007095 -0.000090622 4 6 0.000017449 -0.000004427 0.000035880 5 6 0.000017441 0.000004426 0.000035864 6 6 -0.000085452 -0.000007096 -0.000090603 7 6 -0.000270357 -0.000006937 -0.000346692 8 6 -0.000270349 0.000006939 -0.000346677 9 1 -0.000007514 0.000000748 -0.000008572 10 1 0.000010794 0.000001036 0.000009771 11 1 0.000010793 -0.000001036 0.000009770 12 1 -0.000007510 -0.000000748 -0.000008564 13 1 -0.000029888 -0.000000265 -0.000035490 14 1 -0.000029880 0.000000257 -0.000035477 15 1 -0.000022886 0.000000494 -0.000030557 16 1 -0.000022873 -0.000000494 -0.000030550 17 16 0.000476184 -0.000000023 0.000815168 18 8 -0.000012677 0.000000008 0.000112742 19 8 0.000671003 0.000000021 0.000464736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815168 RMS 0.000195095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243203 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50412 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863748 0.744112 -0.915557 2 6 0 -0.863750 -0.744118 -0.915554 3 6 0 -1.927439 -1.416485 -0.149583 4 6 0 -2.869306 -0.729152 0.524252 5 6 0 -2.869304 0.729157 0.524249 6 6 0 -1.927436 1.416484 -0.149589 7 6 0 0.055795 1.470897 -1.572673 8 6 0 0.055792 -1.470909 -1.572666 9 1 0 -1.914972 -2.506634 -0.157868 10 1 0 -3.655212 -1.229036 1.088935 11 1 0 -3.655209 1.229045 1.088930 12 1 0 -1.914965 2.506633 -0.157878 13 1 0 0.856117 1.042957 -2.160380 14 1 0 0.856115 -1.042974 -2.160374 15 1 0 0.064523 -2.550984 -1.580522 16 1 0 0.064529 2.550972 -1.580533 17 16 0 2.042677 -0.000002 0.751651 18 8 0 3.159128 0.000002 -0.103030 19 8 0 1.753431 0.000016 2.126003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.144021 2.775098 4.223783 4.922032 4.602658 14 H 2.775098 2.144021 3.454123 4.602658 4.922032 15 H 3.487337 2.137437 2.702330 4.044316 4.878189 16 H 2.137437 3.487337 4.664362 4.878189 4.044316 17 S 3.432287 3.432288 4.310507 4.971011 4.971011 18 O 4.171022 4.171025 5.280319 6.104683 6.104681 19 O 4.080979 4.080985 4.553413 4.946411 4.946407 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702860 4.928345 6.006004 14 H 4.223783 2.702860 1.081224 3.719039 5.562796 15 H 4.664362 4.021898 1.080139 2.438095 4.765498 16 H 2.702330 1.080139 4.021898 5.614426 5.937255 17 S 4.310506 3.393188 3.393189 4.772150 5.838684 18 O 5.280314 3.735513 3.735519 5.659745 7.026133 19 O 4.553403 4.327316 4.327326 4.995652 5.642650 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562796 3.719039 0.000000 14 H 6.006004 4.928345 2.085931 0.000000 15 H 5.937255 5.614426 3.725489 1.799150 0.000000 16 H 4.765498 2.438096 1.799150 3.725489 5.101956 17 S 5.838683 4.772149 3.312946 3.312946 3.982415 18 O 7.026130 5.659738 3.259494 3.259499 4.274002 19 O 5.642643 4.995636 4.501775 4.501781 4.806073 16 17 18 19 16 H 0.000000 17 S 3.982414 0.000000 18 O 4.273992 1.406037 0.000000 19 O 4.806056 1.404460 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932047 0.5927409 0.5764091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019461829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955566626E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 -0.000172629 0.000004637 -0.000220309 2 6 -0.000172618 -0.000004645 -0.000220282 3 6 -0.000082761 0.000006916 -0.000087829 4 6 0.000015668 -0.000004314 0.000031696 5 6 0.000015676 0.000004313 0.000031712 6 6 -0.000082759 -0.000006917 -0.000087842 7 6 -0.000259637 -0.000006729 -0.000330618 8 6 -0.000259653 0.000006723 -0.000330643 9 1 -0.000007258 0.000000731 -0.000008274 10 1 0.000010274 0.000001009 0.000008992 11 1 0.000010274 -0.000001009 0.000008992 12 1 -0.000007261 -0.000000730 -0.000008282 13 1 -0.000028795 -0.000000205 -0.000033764 14 1 -0.000028804 0.000000214 -0.000033778 15 1 -0.000021938 0.000000474 -0.000029080 16 1 -0.000021950 -0.000000473 -0.000029083 17 16 0.000459428 -0.000000030 0.000787152 18 8 -0.000018973 0.000000021 0.000106945 19 8 0.000653715 0.000000015 0.000444295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787152 RMS 0.000188086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553460 at pt 143 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74842 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869180 0.744099 -0.922430 2 6 0 -0.869182 -0.744106 -0.922426 3 6 0 -1.929951 -1.416475 -0.152406 4 6 0 -2.869018 -0.729153 0.525336 5 6 0 -2.869016 0.729157 0.525332 6 6 0 -1.929948 1.416474 -0.152413 7 6 0 0.047793 1.470838 -1.583143 8 6 0 0.047789 -1.470851 -1.583137 9 1 0 -1.917684 -2.506622 -0.160984 10 1 0 -3.652674 -1.229030 1.093133 11 1 0 -3.652671 1.229039 1.093127 12 1 0 -1.917679 2.506621 -0.160997 13 1 0 0.846239 1.042659 -2.173209 14 1 0 0.846236 -1.042675 -2.173206 15 1 0 0.056437 -2.550903 -1.591345 16 1 0 0.056443 2.550891 -1.591355 17 16 0 2.047982 -0.000003 0.760751 18 8 0 3.159042 0.000002 -0.100946 19 8 0 1.768694 0.000016 2.137208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143886 2.774825 4.223531 4.921849 4.602557 14 H 2.774824 2.143886 3.454066 4.602557 4.921849 15 H 3.487298 2.137460 2.702445 4.044427 4.878257 16 H 2.137460 3.487298 4.664368 4.878257 4.044427 17 S 3.449147 3.449147 4.320208 4.976341 4.976341 18 O 4.177928 4.177931 5.282699 6.104212 6.104210 19 O 4.107727 4.107733 4.574796 4.963687 4.963683 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 3.454066 1.081218 2.702487 4.928054 6.005812 14 H 4.223531 2.702487 1.081218 3.719063 5.562723 15 H 4.664368 4.021759 1.080118 2.438246 4.765634 16 H 2.702444 1.080118 4.021759 5.614408 5.937325 17 S 4.320209 3.414376 3.414378 4.781135 5.841101 18 O 5.282695 3.747016 3.747024 5.662148 7.023946 19 O 4.574787 4.354978 4.354989 5.015408 5.656137 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562723 3.719063 0.000000 14 H 6.005812 4.928054 2.085333 0.000000 15 H 5.937325 5.614408 3.725055 1.799193 0.000000 16 H 4.765634 2.438246 1.799193 3.725055 5.101793 17 S 5.841102 4.781135 3.337581 3.337583 4.000712 18 O 7.023943 5.662141 3.275738 3.275745 4.284223 19 O 5.656130 5.015393 4.529649 4.529658 4.831265 16 17 18 19 16 H 0.000000 17 S 4.000711 0.000000 18 O 4.284212 1.406050 0.000000 19 O 4.831248 1.404506 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853553 0.5909174 0.5735084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279775087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778121707E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165783 0.000004558 -0.000210564 2 6 -0.000165795 -0.000004552 -0.000210595 3 6 -0.000080069 0.000006740 -0.000085068 4 6 0.000013951 -0.000004208 0.000027713 5 6 0.000013944 0.000004206 0.000027700 6 6 -0.000080068 -0.000006741 -0.000085051 7 6 -0.000248832 -0.000006516 -0.000314695 8 6 -0.000248826 0.000006519 -0.000314682 9 1 -0.000007013 0.000000711 -0.000007994 10 1 0.000009762 0.000000981 0.000008239 11 1 0.000009761 -0.000000982 0.000008241 12 1 -0.000007009 -0.000000711 -0.000007986 13 1 -0.000027691 -0.000000168 -0.000032078 14 1 -0.000027682 0.000000158 -0.000032065 15 1 -0.000021009 0.000000455 -0.000027632 16 1 -0.000020996 -0.000000456 -0.000027628 17 16 0.000442519 -0.000000031 0.000759136 18 8 -0.000025333 0.000000011 0.000101224 19 8 0.000636170 0.000000026 0.000423786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759136 RMS 0.000181073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905544 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99273 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874608 0.744086 -0.929263 2 6 0 -0.874610 -0.744093 -0.929260 3 6 0 -1.932481 -1.416465 -0.155253 4 6 0 -2.868771 -0.729153 0.526331 5 6 0 -2.868769 0.729158 0.526328 6 6 0 -1.932477 1.416464 -0.155259 7 6 0 0.039820 1.470780 -1.593511 8 6 0 0.039816 -1.470793 -1.593505 9 1 0 -1.920414 -2.506610 -0.164119 10 1 0 -3.650197 -1.229024 1.097190 11 1 0 -3.650193 1.229032 1.097185 12 1 0 -1.920407 2.506609 -0.164129 13 1 0 0.836391 1.042371 -2.185929 14 1 0 0.836388 -1.042388 -2.185924 15 1 0 0.048387 -2.550823 -1.602041 16 1 0 0.048393 2.550811 -1.602052 17 16 0 2.053286 -0.000003 0.769870 18 8 0 3.158811 0.000003 -0.098941 19 8 0 1.784143 0.000017 2.148397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.143759 2.774562 4.223289 4.921674 4.602461 14 H 2.774562 2.143759 3.454012 4.602461 4.921674 15 H 3.487259 2.137483 2.702554 4.044534 4.878322 16 H 2.137483 3.487259 4.664373 4.878322 4.044534 17 S 3.466018 3.466019 4.329960 4.981728 4.981728 18 O 4.184681 4.184685 5.284960 6.103636 6.103633 19 O 4.134560 4.134566 4.596360 4.981205 4.981199 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 3.454012 1.081212 2.702127 4.927774 6.005628 14 H 4.223289 2.702127 1.081212 3.719086 5.562654 15 H 4.664373 4.021622 1.080098 2.438391 4.765765 16 H 2.702555 1.080098 4.021622 5.614389 5.937392 17 S 4.329960 3.435523 3.435524 4.790168 5.843573 18 O 5.284955 3.758328 3.758336 5.664440 7.021667 19 O 4.596349 4.382658 4.382669 5.035341 5.669888 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719087 0.000000 14 H 6.005628 4.927774 2.084758 0.000000 15 H 5.937392 5.614389 3.724637 1.799234 0.000000 16 H 4.765766 2.438391 1.799234 3.724637 5.101634 17 S 5.843572 4.790167 3.362161 3.362161 4.018989 18 O 7.021664 5.664431 3.291760 3.291766 4.294271 19 O 5.669880 5.035323 4.557535 4.557542 4.856483 16 17 18 19 16 H 0.000000 17 S 4.018988 0.000000 18 O 4.294259 1.406064 0.000000 19 O 4.856465 1.404555 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776896 0.5890727 0.5706216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564797260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568022145E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 -0.000158889 0.000004435 -0.000200882 2 6 -0.000158880 -0.000004446 -0.000200856 3 6 -0.000077362 0.000006553 -0.000082250 4 6 0.000012231 -0.000004086 0.000023844 5 6 0.000012239 0.000004087 0.000023861 6 6 -0.000077361 -0.000006555 -0.000082265 7 6 -0.000237883 -0.000006298 -0.000298815 8 6 -0.000237898 0.000006291 -0.000298838 9 1 -0.000006763 0.000000692 -0.000007703 10 1 0.000009248 0.000000954 0.000007506 11 1 0.000009249 -0.000000953 0.000007505 12 1 -0.000006765 -0.000000692 -0.000007711 13 1 -0.000026537 -0.000000116 -0.000030375 14 1 -0.000026547 0.000000126 -0.000030389 15 1 -0.000020048 0.000000439 -0.000026196 16 1 -0.000020060 -0.000000438 -0.000026198 17 16 0.000425487 -0.000000033 0.000731053 18 8 -0.000031777 0.000000023 0.000095551 19 8 0.000618317 0.000000016 0.000403157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731053 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302422 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23703 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880029 0.744072 -0.936054 2 6 0 -0.880031 -0.744080 -0.936051 3 6 0 -1.935028 -1.416456 -0.158123 4 6 0 -2.868567 -0.729154 0.527235 5 6 0 -2.868566 0.729158 0.527232 6 6 0 -1.935025 1.416455 -0.158130 7 6 0 0.031881 1.470723 -1.603772 8 6 0 0.031877 -1.470736 -1.603766 9 1 0 -1.923159 -2.506598 -0.167269 10 1 0 -3.647784 -1.229018 1.101102 11 1 0 -3.647781 1.229026 1.101095 12 1 0 -1.923154 2.506597 -0.167281 13 1 0 0.826584 1.042094 -2.198525 14 1 0 0.826580 -1.042110 -2.198522 15 1 0 0.040378 -2.550745 -1.612610 16 1 0 0.040385 2.550733 -1.612620 17 16 0 2.058587 -0.000003 0.779010 18 8 0 3.158421 0.000003 -0.097022 19 8 0 1.799788 0.000017 2.159568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143637 2.774309 4.223057 4.921507 4.602370 14 H 2.774309 2.143637 3.453961 4.602370 4.921507 15 H 3.487220 2.137505 2.702661 4.044638 4.878385 16 H 2.137505 3.487220 4.664376 4.878385 4.044638 17 S 3.482896 3.482896 4.339761 4.987174 4.987174 18 O 4.191264 4.191268 5.287089 6.102946 6.102944 19 O 4.161480 4.161486 4.618110 4.998974 4.998969 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081207 2.701779 4.927505 6.005452 14 H 4.223057 2.701778 1.081207 3.719110 5.562588 15 H 4.664376 4.021488 1.080080 2.438532 4.765892 16 H 2.702661 1.080080 4.021488 5.614369 5.937456 17 S 4.339761 3.456620 3.456621 4.799246 5.846101 18 O 5.287084 3.769424 3.769433 5.666607 7.019289 19 O 4.618100 4.410351 4.410364 5.055455 5.683917 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719110 0.000000 14 H 6.005452 4.927504 2.084204 0.000000 15 H 5.937456 5.614369 3.724233 1.799274 0.000000 16 H 4.765892 2.438531 1.799274 3.724233 5.101479 17 S 5.846101 4.799247 3.386667 3.386669 4.037239 18 O 7.019285 5.666599 3.307526 3.307535 4.304128 19 O 5.683910 5.055439 4.585414 4.585424 4.881725 16 17 18 19 16 H 0.000000 17 S 4.037239 0.000000 18 O 4.304115 1.406082 0.000000 19 O 4.881706 1.404606 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702089 0.5872071 0.5677494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875324799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325183926E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151892 0.000004337 -0.000191128 2 6 -0.000151902 -0.000004329 -0.000191159 3 6 -0.000074644 0.000006363 -0.000079443 4 6 0.000010523 -0.000003974 0.000020130 5 6 0.000010515 0.000003971 0.000020115 6 6 -0.000074643 -0.000006363 -0.000079425 7 6 -0.000226828 -0.000006068 -0.000283027 8 6 -0.000226823 0.000006072 -0.000283016 9 1 -0.000006518 0.000000673 -0.000007428 10 1 0.000008730 0.000000925 0.000006791 11 1 0.000008730 -0.000000926 0.000006793 12 1 -0.000006515 -0.000000673 -0.000007419 13 1 -0.000025371 -0.000000088 -0.000028704 14 1 -0.000025362 0.000000076 -0.000028692 15 1 -0.000019106 0.000000421 -0.000024779 16 1 -0.000019093 -0.000000422 -0.000024777 17 16 0.000408344 -0.000000037 0.000702859 18 8 -0.000038293 0.000000013 0.000089927 19 8 0.000600147 0.000000029 0.000382383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702859 RMS 0.000166984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754318 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48134 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885441 0.744059 -0.942800 2 6 0 -0.885443 -0.744066 -0.942797 3 6 0 -1.937596 -1.416446 -0.161020 4 6 0 -2.868412 -0.729154 0.528043 5 6 0 -2.868410 0.729158 0.528040 6 6 0 -1.937592 1.416445 -0.161025 7 6 0 0.023983 1.470667 -1.613919 8 6 0 0.023979 -1.470679 -1.613913 9 1 0 -1.925924 -2.506586 -0.170441 10 1 0 -3.645444 -1.229011 1.104860 11 1 0 -3.645441 1.229020 1.104855 12 1 0 -1.925917 2.506585 -0.170451 13 1 0 0.816828 1.041826 -2.210987 14 1 0 0.816826 -1.041843 -2.210982 15 1 0 0.032416 -2.550669 -1.623045 16 1 0 0.032423 2.550657 -1.623056 17 16 0 2.063885 -0.000004 0.788172 18 8 0 3.157858 0.000004 -0.095198 19 8 0 1.815638 0.000018 2.170720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143522 2.774066 4.222833 4.921346 4.602283 14 H 2.774066 2.143521 3.453913 4.602283 4.921346 15 H 3.487181 2.137526 2.702763 4.044738 4.878445 16 H 2.137526 3.487181 4.664379 4.878445 4.044738 17 S 3.499774 3.499775 4.349612 4.992683 4.992683 18 O 4.197656 4.197660 5.289075 6.102133 6.102130 19 O 4.188489 4.188496 4.640060 5.017012 5.017006 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 3.453913 1.081202 2.701442 4.927244 6.005282 14 H 4.222833 2.701442 1.081202 3.719133 5.562526 15 H 4.664379 4.021355 1.080062 2.438667 4.766015 16 H 2.702763 1.080062 4.021355 5.614349 5.937518 17 S 4.349612 3.477659 3.477659 4.808375 5.848691 18 O 5.289069 3.780282 3.780291 5.668641 7.016804 19 O 4.640048 4.438054 4.438067 5.075765 5.698245 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562526 3.719133 0.000000 14 H 6.005282 4.927245 2.083668 0.000000 15 H 5.937518 5.614349 3.723842 1.799313 0.000000 16 H 4.766015 2.438667 1.799313 3.723842 5.101326 17 S 5.848691 4.808374 3.411087 3.411086 4.055457 18 O 7.016800 5.668631 3.323007 3.323014 4.313773 19 O 5.698237 5.075746 4.613279 4.613287 4.906990 16 17 18 19 16 H 0.000000 17 S 4.055457 0.000000 18 O 4.313760 1.406101 0.000000 19 O 4.906970 1.404659 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629152 0.5853210 0.5648927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212222660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049511148E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144841 0.000004206 -0.000181425 2 6 -0.000144835 -0.000004217 -0.000181402 3 6 -0.000071906 0.000006164 -0.000076567 4 6 0.000008772 -0.000003853 0.000016500 5 6 0.000008780 0.000003854 0.000016516 6 6 -0.000071904 -0.000006166 -0.000076580 7 6 -0.000215627 -0.000005832 -0.000267253 8 6 -0.000215641 0.000005825 -0.000267274 9 1 -0.000006268 0.000000652 -0.000007134 10 1 0.000008206 0.000000895 0.000006096 11 1 0.000008205 -0.000000894 0.000006094 12 1 -0.000006270 -0.000000652 -0.000007143 13 1 -0.000024160 -0.000000041 -0.000027020 14 1 -0.000024170 0.000000053 -0.000027033 15 1 -0.000018132 0.000000405 -0.000023371 16 1 -0.000018145 -0.000000404 -0.000023371 17 16 0.000391166 -0.000000038 0.000674560 18 8 -0.000044880 0.000000023 0.000084362 19 8 0.000581650 0.000000020 0.000361446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674560 RMS 0.000159907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271702 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72564 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890841 0.744045 -0.949497 2 6 0 -0.890843 -0.744053 -0.949494 3 6 0 -1.940185 -1.416437 -0.163942 4 6 0 -2.868310 -0.729154 0.528752 5 6 0 -2.868308 0.729158 0.528748 6 6 0 -1.940182 1.416435 -0.163949 7 6 0 0.016134 1.470611 -1.623943 8 6 0 0.016129 -1.470624 -1.623938 9 1 0 -1.928707 -2.506574 -0.173633 10 1 0 -3.643185 -1.229005 1.108458 11 1 0 -3.643183 1.229014 1.108452 12 1 0 -1.928702 2.506573 -0.173645 13 1 0 0.807138 1.041567 -2.223295 14 1 0 0.807134 -1.041584 -2.223293 15 1 0 0.024507 -2.550595 -1.633342 16 1 0 0.024514 2.550582 -1.633351 17 16 0 2.069177 -0.000005 0.797357 18 8 0 3.157107 0.000004 -0.093478 19 8 0 1.831707 0.000019 2.181852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143411 2.773832 4.222618 4.921192 4.602201 14 H 2.773832 2.143411 3.453867 4.602201 4.921192 15 H 3.487142 2.137547 2.702862 4.044835 4.878503 16 H 2.137547 3.487142 4.664381 4.878503 4.044835 17 S 3.516649 3.516648 4.359514 4.998258 4.998259 18 O 4.203837 4.203841 5.290902 6.101187 6.101185 19 O 4.215589 4.215596 4.662216 5.035334 5.035329 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 3.453867 1.081198 2.701116 4.926994 6.005119 14 H 4.222618 2.701116 1.081198 3.719157 5.562466 15 H 4.664381 4.021226 1.080045 2.438797 4.766134 16 H 2.702862 1.080045 4.021226 5.614328 5.937577 17 S 4.359515 3.498628 3.498628 4.817550 5.851351 18 O 5.290897 3.790873 3.790883 5.670525 7.014206 19 O 4.662206 4.465762 4.465776 5.096276 5.712890 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562466 3.719157 0.000000 14 H 6.005119 4.926994 2.083151 0.000000 15 H 5.937577 5.614328 3.723464 1.799350 0.000000 16 H 4.766134 2.438797 1.799350 3.723464 5.101177 17 S 5.851352 4.817552 3.435398 3.435400 4.073633 18 O 7.014202 5.670516 3.338162 3.338172 4.323184 19 O 5.712883 5.096259 4.641108 4.641120 4.932272 16 17 18 19 16 H 0.000000 17 S 4.073633 0.000000 18 O 4.323169 1.406121 0.000000 19 O 4.932251 1.404713 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558109 0.5834145 0.5620522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576403312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740942874E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 -0.000137702 0.000004084 -0.000171656 2 6 -0.000137710 -0.000004076 -0.000171683 3 6 -0.000069157 0.000005951 -0.000073688 4 6 0.000007002 -0.000003729 0.000013010 5 6 0.000006996 0.000003726 0.000012997 6 6 -0.000069157 -0.000005951 -0.000073672 7 6 -0.000204347 -0.000005574 -0.000251584 8 6 -0.000204344 0.000005580 -0.000251575 9 1 -0.000006022 0.000000630 -0.000006858 10 1 0.000007668 0.000000863 0.000005413 11 1 0.000007668 -0.000000865 0.000005416 12 1 -0.000006019 -0.000000631 -0.000006849 13 1 -0.000022942 -0.000000021 -0.000025370 14 1 -0.000022933 0.000000009 -0.000025358 15 1 -0.000017179 0.000000387 -0.000021977 16 1 -0.000017165 -0.000000388 -0.000021976 17 16 0.000374005 -0.000000040 0.000646167 18 8 -0.000051516 0.000000014 0.000078889 19 8 0.000562853 0.000000031 0.000340354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646167 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865286 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96995 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896223 0.744032 -0.956141 2 6 0 -0.896225 -0.744039 -0.956138 3 6 0 -1.942797 -1.416427 -0.166893 4 6 0 -2.868268 -0.729153 0.529353 5 6 0 -2.868266 0.729158 0.529351 6 6 0 -1.942793 1.416426 -0.166899 7 6 0 0.008339 1.470557 -1.633838 8 6 0 0.008335 -1.470570 -1.633832 9 1 0 -1.931514 -2.506562 -0.176850 10 1 0 -3.641019 -1.228999 1.111884 11 1 0 -3.641015 1.229008 1.111879 12 1 0 -1.931507 2.506561 -0.176860 13 1 0 0.797523 1.041317 -2.235440 14 1 0 0.797520 -1.041334 -2.235436 15 1 0 0.016658 -2.550522 -1.643492 16 1 0 0.016666 2.550510 -1.643502 17 16 0 2.074463 -0.000005 0.806567 18 8 0 3.156149 0.000005 -0.091874 19 8 0 1.848007 0.000020 2.192962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.143306 2.773607 4.222410 4.921045 4.602122 14 H 2.773607 2.143306 3.453824 4.602122 4.921045 15 H 3.487104 2.137567 2.702958 4.044928 4.878559 16 H 2.137567 3.487104 4.664382 4.878559 4.044929 17 S 3.533512 3.533511 4.369469 5.003909 5.003909 18 O 4.209781 4.209785 5.292557 6.100099 6.100096 19 O 4.242781 4.242789 4.684595 5.053962 5.053956 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 3.453825 1.081195 2.700801 4.926752 6.004962 14 H 4.222410 2.700801 1.081195 3.719179 5.562410 15 H 4.664382 4.021100 1.080028 2.438923 4.766249 16 H 2.702958 1.080028 4.021100 5.614307 5.937634 17 S 4.369469 3.519516 3.519516 4.826778 5.854091 18 O 5.292551 3.801169 3.801179 5.672250 7.011489 19 O 4.684582 4.493468 4.493482 5.117004 5.727880 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562410 3.719180 0.000000 14 H 6.004962 4.926752 2.082651 0.000000 15 H 5.937634 5.614307 3.723099 1.799386 0.000000 16 H 4.766249 2.438924 1.799386 3.723099 5.101032 17 S 5.854091 4.826779 3.459585 3.459585 4.091758 18 O 7.011485 5.672238 3.352958 3.352965 4.332333 19 O 5.727871 5.116983 4.668892 4.668902 4.957568 16 17 18 19 16 H 0.000000 17 S 4.091759 0.000000 18 O 4.332318 1.406143 0.000000 19 O 4.957546 1.404768 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488994 0.5814877 0.5592286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968882948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399473130E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 -0.000130530 0.000003935 -0.000161945 2 6 -0.000130525 -0.000003946 -0.000161923 3 6 -0.000066398 0.000005726 -0.000070747 4 6 0.000005171 -0.000003596 0.000009598 5 6 0.000005178 0.000003597 0.000009613 6 6 -0.000066396 -0.000005727 -0.000070760 7 6 -0.000192969 -0.000005317 -0.000235977 8 6 -0.000192984 0.000005309 -0.000235998 9 1 -0.000005771 0.000000608 -0.000006560 10 1 0.000007119 0.000000830 0.000004756 11 1 0.000007119 -0.000000828 0.000004752 12 1 -0.000005774 -0.000000607 -0.000006569 13 1 -0.000021686 0.000000021 -0.000023714 14 1 -0.000021695 -0.000000009 -0.000023726 15 1 -0.000016197 0.000000370 -0.000020598 16 1 -0.000016209 -0.000000369 -0.000020596 17 16 0.000356914 -0.000000042 0.000617708 18 8 -0.000058169 0.000000025 0.000073567 19 8 0.000543805 0.000000022 0.000319121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617708 RMS 0.000145739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551811 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21425 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901584 0.744018 -0.962725 2 6 0 -0.901586 -0.744026 -0.962722 3 6 0 -1.945434 -1.416418 -0.169872 4 6 0 -2.868294 -0.729153 0.529842 5 6 0 -2.868293 0.729157 0.529839 6 6 0 -1.945431 1.416416 -0.169879 7 6 0 0.000610 1.470504 -1.643591 8 6 0 0.000604 -1.470516 -1.643587 9 1 0 -1.934343 -2.506550 -0.180088 10 1 0 -3.638956 -1.228993 1.115129 11 1 0 -3.638953 1.229001 1.115123 12 1 0 -1.934337 2.506549 -0.180100 13 1 0 0.788002 1.041076 -2.247399 14 1 0 0.787997 -1.041093 -2.247398 15 1 0 0.008879 -2.550452 -1.653488 16 1 0 0.008887 2.550439 -1.653496 17 16 0 2.079742 -0.000006 0.815800 18 8 0 3.154969 0.000006 -0.090396 19 8 0 1.864553 0.000020 2.204046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 H 2.143206 2.773390 4.222211 4.920903 4.602047 14 H 2.773389 2.143206 3.453784 4.602047 4.920902 15 H 3.487066 2.137587 2.703051 4.045019 4.878613 16 H 2.137587 3.487066 4.664382 4.878613 4.045019 17 S 3.550356 3.550356 4.379476 5.009640 5.009641 18 O 4.215463 4.215468 5.294022 6.098858 6.098855 19 O 4.270069 4.270076 4.707205 5.072918 5.072912 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573319 2.493079 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 3.453784 1.081193 2.700496 4.926518 6.004811 14 H 4.222210 2.700496 1.081193 3.719202 5.562355 15 H 4.664382 4.020976 1.080012 2.439045 4.766360 16 H 2.703051 1.080012 4.020976 5.614286 5.937688 17 S 4.379478 3.540310 3.540311 4.836055 5.856920 18 O 5.294016 3.811136 3.811148 5.673795 7.008647 19 O 4.707194 4.521163 4.521179 5.137956 5.743241 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562355 3.719202 0.000000 14 H 6.004811 4.926518 2.082169 0.000000 15 H 5.937689 5.614286 3.722746 1.799422 0.000000 16 H 4.766359 2.439045 1.799422 3.722745 5.100891 17 S 5.856921 4.836059 3.483624 3.483626 4.109821 18 O 7.008643 5.673785 3.367346 3.367357 4.341195 19 O 5.743233 5.137938 4.696608 4.696620 4.982871 16 17 18 19 16 H 0.000000 17 S 4.109822 0.000000 18 O 4.341178 1.406167 0.000000 19 O 4.982847 1.404825 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421846 0.5795408 0.5564226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390777144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025177924E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 -0.000123321 0.000003796 -0.000152224 2 6 -0.000123329 -0.000003787 -0.000152252 3 6 -0.000063639 0.000005483 -0.000067815 4 6 0.000003302 -0.000003444 0.000006337 5 6 0.000003294 0.000003441 0.000006321 6 6 -0.000063638 -0.000005484 -0.000067798 7 6 -0.000181569 -0.000005033 -0.000220531 8 6 -0.000181567 0.000005040 -0.000220525 9 1 -0.000005526 0.000000583 -0.000006280 10 1 0.000006559 0.000000791 0.000004113 11 1 0.000006559 -0.000000793 0.000004116 12 1 -0.000005524 -0.000000583 -0.000006271 13 1 -0.000020429 0.000000035 -0.000022096 14 1 -0.000020421 -0.000000048 -0.000022086 15 1 -0.000015240 0.000000350 -0.000019234 16 1 -0.000015225 -0.000000351 -0.000019233 17 16 0.000339998 -0.000000045 0.000589263 18 8 -0.000064814 0.000000017 0.000068428 19 8 0.000524531 0.000000032 0.000297765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589263 RMS 0.000138685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010348054 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45855 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906920 0.744005 -0.969244 2 6 0 -0.906922 -0.744012 -0.969241 3 6 0 -1.948099 -1.416408 -0.172883 4 6 0 -2.868398 -0.729153 0.530209 5 6 0 -2.868396 0.729157 0.530206 6 6 0 -1.948095 1.416407 -0.172888 7 6 0 -0.007046 1.470452 -1.653192 8 6 0 -0.007051 -1.470465 -1.653187 9 1 0 -1.937199 -2.506538 -0.183354 10 1 0 -3.637012 -1.228986 1.118176 11 1 0 -3.637009 1.228995 1.118171 12 1 0 -1.937192 2.506537 -0.183364 13 1 0 0.778586 1.040843 -2.259158 14 1 0 0.778582 -1.040860 -2.259154 15 1 0 0.001176 -2.550383 -1.663316 16 1 0 0.001185 2.550371 -1.663325 17 16 0 2.085012 -0.000007 0.825059 18 8 0 3.153544 0.000006 -0.089059 19 8 0 1.881361 0.000022 2.215102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.143110 2.773180 4.222018 4.920766 4.601975 14 H 2.773181 2.143110 3.453745 4.601975 4.920766 15 H 3.487029 2.137606 2.703140 4.045107 4.878665 16 H 2.137606 3.487029 4.664382 4.878665 4.045107 17 S 3.567174 3.567174 4.389540 5.015462 5.015463 18 O 4.220856 4.220862 5.295283 6.097454 6.097451 19 O 4.297450 4.297459 4.730064 5.092226 5.092220 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 3.453745 1.081192 2.700202 4.926293 6.004666 14 H 4.222018 2.700203 1.081192 3.719224 5.562304 15 H 4.664382 4.020857 1.079997 2.439162 4.766466 16 H 2.703140 1.079997 4.020857 5.614265 5.937741 17 S 4.389542 3.560995 3.560995 4.845387 5.859852 18 O 5.295275 3.820740 3.820752 5.675150 7.005676 19 O 4.730050 4.548840 4.548856 5.159151 5.759006 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562304 3.719224 0.000000 14 H 6.004666 4.926293 2.081703 0.000000 15 H 5.937740 5.614265 3.722405 1.799456 0.000000 16 H 4.766467 2.439162 1.799456 3.722405 5.100754 17 S 5.859853 4.845389 3.507494 3.507493 4.127809 18 O 7.005671 5.675137 3.381287 3.381296 4.349735 19 O 5.758996 5.159128 4.724238 4.724249 5.008172 16 17 18 19 16 H 0.000000 17 S 4.127810 0.000000 18 O 4.349717 1.406191 0.000000 19 O 5.008147 1.404882 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356715 0.5775737 0.5536351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843343038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618231689E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116132 0.000003619 -0.000142602 2 6 -0.000116128 -0.000003632 -0.000142583 3 6 -0.000060888 0.000005227 -0.000064843 4 6 0.000001367 -0.000003290 0.000003165 5 6 0.000001375 0.000003291 0.000003181 6 6 -0.000060886 -0.000005228 -0.000064855 7 6 -0.000170145 -0.000004747 -0.000205230 8 6 -0.000170160 0.000004738 -0.000205249 9 1 -0.000005278 0.000000556 -0.000005981 10 1 0.000005987 0.000000755 0.000003501 11 1 0.000005987 -0.000000753 0.000003498 12 1 -0.000005279 -0.000000556 -0.000005988 13 1 -0.000019143 0.000000069 -0.000020484 14 1 -0.000019152 -0.000000056 -0.000020495 15 1 -0.000014260 0.000000332 -0.000017892 16 1 -0.000014274 -0.000000331 -0.000017890 17 16 0.000323337 -0.000000047 0.000560890 18 8 -0.000071423 0.000000017 0.000063546 19 8 0.000505093 0.000000034 0.000276310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560890 RMS 0.000131681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280511 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70285 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912225 0.743991 -0.975690 2 6 0 -0.912227 -0.743999 -0.975687 3 6 0 -1.950794 -1.416399 -0.175924 4 6 0 -2.868588 -0.729152 0.530446 5 6 0 -2.868586 0.729156 0.530442 6 6 0 -1.950791 1.416397 -0.175930 7 6 0 -0.014616 1.470403 -1.662626 8 6 0 -0.014622 -1.470415 -1.662622 9 1 0 -1.940083 -2.506526 -0.186644 10 1 0 -3.635203 -1.228980 1.121011 11 1 0 -3.635200 1.228989 1.121005 12 1 0 -1.940077 2.506524 -0.186655 13 1 0 0.769296 1.040619 -2.270690 14 1 0 0.769291 -1.040636 -2.270689 15 1 0 -0.006437 -2.550317 -1.672967 16 1 0 -0.006428 2.550305 -1.672974 17 16 0 2.090273 -0.000008 0.834343 18 8 0 3.151856 0.000007 -0.087874 19 8 0 1.898448 0.000023 2.226124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486194 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.143018 2.772979 4.221833 4.920635 4.601906 14 H 2.772979 2.143018 3.453708 4.601906 4.920635 15 H 3.486992 2.137625 2.703227 4.045192 4.878715 16 H 2.137625 3.486992 4.664382 4.878714 4.045192 17 S 3.583957 3.583956 4.399662 5.021385 5.021386 18 O 4.225930 4.225935 5.296319 6.095879 6.095875 19 O 4.324927 4.324935 4.753183 5.111913 5.111907 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699920 4.926075 6.004526 14 H 4.221833 2.699919 1.081191 3.719245 5.562254 15 H 4.664382 4.020741 1.079983 2.439275 4.766570 16 H 2.703226 1.079983 4.020741 5.614244 5.937790 17 S 4.399665 3.581553 3.581552 4.854772 5.862902 18 O 5.296312 3.829942 3.829955 5.676293 7.002569 19 O 4.753170 4.576485 4.576503 5.180594 5.775207 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562254 3.719245 0.000000 14 H 6.004525 4.926075 2.081255 0.000000 15 H 5.937790 5.614244 3.722077 1.799489 0.000000 16 H 4.766569 2.439274 1.799489 3.722077 5.100622 17 S 5.862904 4.854777 3.531163 3.531165 4.145705 18 O 7.002565 5.676281 3.394724 3.394737 4.357922 19 O 5.775198 5.180573 4.751754 4.751768 5.033462 16 17 18 19 16 H 0.000000 17 S 4.145707 0.000000 18 O 4.357903 1.406216 0.000000 19 O 5.033434 1.404939 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293658 0.5755863 0.5508670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0327976675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178920595E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 -0.000108967 0.000003455 -0.000133029 2 6 -0.000108975 -0.000003447 -0.000133055 3 6 -0.000058152 0.000004948 -0.000061896 4 6 -0.000000604 -0.000003107 0.000000160 5 6 -0.000000611 0.000003105 0.000000148 6 6 -0.000058150 -0.000004949 -0.000061883 7 6 -0.000158778 -0.000004433 -0.000190171 8 6 -0.000158777 0.000004440 -0.000190168 9 1 -0.000005037 0.000000529 -0.000005699 10 1 0.000005402 0.000000711 0.000002906 11 1 0.000005403 -0.000000711 0.000002910 12 1 -0.000005035 -0.000000529 -0.000005693 13 1 -0.000017867 0.000000073 -0.000018925 14 1 -0.000017860 -0.000000086 -0.000018915 15 1 -0.000013309 0.000000310 -0.000016563 16 1 -0.000013294 -0.000000311 -0.000016564 17 16 0.000307011 -0.000000050 0.000532682 18 8 -0.000077957 0.000000018 0.000058981 19 8 0.000485556 0.000000036 0.000254775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532682 RMS 0.000124755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012376191 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94715 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917494 0.743978 -0.982055 2 6 0 -0.917497 -0.743985 -0.982053 3 6 0 -1.953524 -1.416389 -0.178999 4 6 0 -2.868878 -0.729151 0.530541 5 6 0 -2.868875 0.729155 0.530538 6 6 0 -1.953520 1.416388 -0.179004 7 6 0 -0.022089 1.470355 -1.671878 8 6 0 -0.022095 -1.470368 -1.671874 9 1 0 -1.942999 -2.506514 -0.189962 10 1 0 -3.633548 -1.228974 1.123617 11 1 0 -3.633544 1.228982 1.123612 12 1 0 -1.942992 2.506512 -0.189972 13 1 0 0.760150 1.040403 -2.281976 14 1 0 0.760145 -1.040421 -2.281973 15 1 0 -0.013949 -2.550254 -1.682422 16 1 0 -0.013939 2.550241 -1.682430 17 16 0 2.095524 -0.000009 0.843651 18 8 0 3.149881 0.000007 -0.086856 19 8 0 1.915834 0.000024 2.237108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.142930 2.772785 4.221654 4.920509 4.601840 14 H 2.772785 2.142930 3.453673 4.601840 4.920509 15 H 3.486957 2.137644 2.703309 4.045273 4.878762 16 H 2.137644 3.486957 4.664381 4.878762 4.045274 17 S 3.600694 3.600693 4.409846 5.027422 5.027423 18 O 4.230652 4.230658 5.297114 6.094121 6.094118 19 O 4.352496 4.352506 4.776581 5.132010 5.132003 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638093 0.000000 10 H 3.393708 5.305073 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 3.453673 1.081191 2.699648 4.925866 6.004391 14 H 4.221654 2.699648 1.081191 3.719265 5.562206 15 H 4.664381 4.020630 1.079968 2.439382 4.766669 16 H 2.703310 1.079968 4.020630 5.614223 5.937838 17 S 4.409848 3.601963 3.601962 4.864216 5.866089 18 O 5.297106 3.838699 3.838713 5.677210 6.999325 19 O 4.776565 4.604084 4.604102 5.202307 5.791885 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562206 3.719265 0.000000 14 H 6.004391 4.925866 2.080823 0.000000 15 H 5.937838 5.614223 3.721761 1.799522 0.000000 16 H 4.766669 2.439382 1.799522 3.721761 5.100494 17 S 5.866091 4.864219 3.554605 3.554605 4.163493 18 O 6.999320 5.677196 3.407607 3.407619 4.365717 19 O 5.791874 5.202281 4.779132 4.779146 5.058725 16 17 18 19 16 H 0.000000 17 S 4.163495 0.000000 18 O 4.365697 1.406241 0.000000 19 O 5.058696 1.404995 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232748 0.5735784 0.5481192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846277643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707649242E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101868 0.000003247 -0.000123626 2 6 -0.000101862 -0.000003258 -0.000123604 3 6 -0.000055471 0.000004650 -0.000058925 4 6 -0.000002627 -0.000002926 -0.000002739 5 6 -0.000002618 0.000002928 -0.000002725 6 6 -0.000055469 -0.000004650 -0.000058936 7 6 -0.000147474 -0.000004130 -0.000175361 8 6 -0.000147493 0.000004119 -0.000175381 9 1 -0.000004794 0.000000498 -0.000005402 10 1 0.000004809 0.000000666 0.000002346 11 1 0.000004809 -0.000000667 0.000002344 12 1 -0.000004795 -0.000000497 -0.000005408 13 1 -0.000016569 0.000000103 -0.000017373 14 1 -0.000016578 -0.000000090 -0.000017383 15 1 -0.000012349 0.000000289 -0.000015272 16 1 -0.000012360 -0.000000288 -0.000015269 17 16 0.000291096 -0.000000053 0.000504674 18 8 -0.000084365 0.000000019 0.000054802 19 8 0.000465980 0.000000038 0.000233237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504674 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013657050 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19145 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922721 0.743964 -0.988330 2 6 0 -0.922724 -0.743972 -0.988327 3 6 0 -1.956291 -1.416380 -0.182106 4 6 0 -2.869280 -0.729151 0.530485 5 6 0 -2.869278 0.729155 0.530482 6 6 0 -1.956288 1.416379 -0.182113 7 6 0 -0.029449 1.470309 -1.680929 8 6 0 -0.029456 -1.470322 -1.680926 9 1 0 -1.945949 -2.506502 -0.193307 10 1 0 -3.632067 -1.228967 1.125974 11 1 0 -3.632065 1.228976 1.125968 12 1 0 -1.945943 2.506500 -0.193318 13 1 0 0.751172 1.040196 -2.292983 14 1 0 0.751165 -1.040213 -2.292984 15 1 0 -0.021347 -2.550193 -1.691667 16 1 0 -0.021337 2.550180 -1.691673 17 16 0 2.100765 -0.000010 0.852980 18 8 0 3.147598 0.000008 -0.086021 19 8 0 1.933536 0.000026 2.248045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129646 13 H 2.142847 2.772599 4.221483 4.920389 4.601777 14 H 2.772599 2.142846 3.453639 4.601777 4.920389 15 H 3.486922 2.137662 2.703389 4.045352 4.878809 16 H 2.137662 3.486922 4.664380 4.878808 4.045352 17 S 3.617373 3.617371 4.420092 5.033586 5.033588 18 O 4.234989 4.234995 5.297648 6.092173 6.092169 19 O 4.380156 4.380166 4.800270 5.152547 5.152540 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453639 1.081192 2.699387 4.925664 6.004261 14 H 4.221483 2.699387 1.081192 3.719284 5.562160 15 H 4.664380 4.020524 1.079955 2.439485 4.766764 16 H 2.703389 1.079955 4.020524 5.614202 5.937883 17 S 4.420096 3.622201 3.622201 4.873716 5.869431 18 O 5.297640 3.846966 3.846981 5.677881 6.995940 19 O 4.800255 4.631617 4.631638 5.224297 5.809079 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562160 3.719284 0.000000 14 H 6.004261 4.925664 2.080409 0.000000 15 H 5.937883 5.614202 3.721459 1.799554 0.000000 16 H 4.766763 2.439485 1.799554 3.721458 5.100372 17 S 5.869434 4.873723 3.577780 3.577783 4.181151 18 O 6.995935 5.677867 3.419873 3.419889 4.373081 19 O 5.809069 5.224272 4.806336 4.806354 5.083946 16 17 18 19 16 H 0.000000 17 S 4.181153 0.000000 18 O 4.373059 1.406266 0.000000 19 O 5.083914 1.405052 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174067 0.5715499 0.5453927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400021630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204944416E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 -0.000094850 0.000003048 -0.000114333 2 6 -0.000094860 -0.000003042 -0.000114362 3 6 -0.000052832 0.000004332 -0.000055996 4 6 -0.000004679 -0.000002734 -0.000005465 5 6 -0.000004685 0.000002732 -0.000005475 6 6 -0.000052829 -0.000004333 -0.000055982 7 6 -0.000136321 -0.000003795 -0.000160882 8 6 -0.000136321 0.000003802 -0.000160880 9 1 -0.000004561 0.000000463 -0.000005121 10 1 0.000004205 0.000000620 0.000001811 11 1 0.000004205 -0.000000619 0.000001812 12 1 -0.000004559 -0.000000464 -0.000005114 13 1 -0.000015291 0.000000101 -0.000015885 14 1 -0.000015285 -0.000000113 -0.000015876 15 1 -0.000011422 0.000000266 -0.000014002 16 1 -0.000011408 -0.000000267 -0.000014003 17 16 0.000275689 -0.000000055 0.000476977 18 8 -0.000090627 0.000000020 0.000051075 19 8 0.000446432 0.000000039 0.000211702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476977 RMS 0.000111241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170587 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43575 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927899 0.743951 -0.994502 2 6 0 -0.927902 -0.743958 -0.994500 3 6 0 -1.959103 -1.416371 -0.185251 4 6 0 -2.869810 -0.729150 0.530264 5 6 0 -2.869808 0.729154 0.530262 6 6 0 -1.959098 1.416369 -0.185256 7 6 0 -0.036683 1.470266 -1.689759 8 6 0 -0.036689 -1.470279 -1.689756 9 1 0 -1.948941 -2.506489 -0.196682 10 1 0 -3.630787 -1.228960 1.128058 11 1 0 -3.630783 1.228969 1.128054 12 1 0 -1.948932 2.506488 -0.196690 13 1 0 0.742383 1.039997 -2.303686 14 1 0 0.742377 -1.040015 -2.303685 15 1 0 -0.028615 -2.550135 -1.700679 16 1 0 -0.028604 2.550121 -1.700685 17 16 0 2.105994 -0.000011 0.862329 18 8 0 3.144982 0.000009 -0.085383 19 8 0 1.951575 0.000028 2.258925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.142766 2.772420 4.221319 4.920273 4.601717 14 H 2.772420 2.142766 3.453607 4.601717 4.920273 15 H 3.486889 2.137680 2.703466 4.045428 4.878853 16 H 2.137681 3.486889 4.664378 4.878853 4.045428 17 S 3.633980 3.633978 4.430407 5.039894 5.039896 18 O 4.238904 4.238911 5.297904 6.090026 6.090022 19 O 4.407901 4.407912 4.824270 5.173561 5.173552 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 3.453607 1.081194 2.699138 4.925470 6.004136 14 H 4.221319 2.699138 1.081194 3.719301 5.562116 15 H 4.664378 4.020423 1.079941 2.439583 4.766854 16 H 2.703466 1.079941 4.020423 5.614181 5.937927 17 S 4.430410 3.642242 3.642240 4.883281 5.872954 18 O 5.297894 3.854694 3.854710 5.678289 6.992414 19 O 4.824252 4.659064 4.659086 5.246586 5.826838 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562116 3.719302 0.000000 14 H 6.004136 4.925470 2.080011 0.000000 15 H 5.937927 5.614181 3.721169 1.799585 0.000000 16 H 4.766855 2.439583 1.799585 3.721169 5.100256 17 S 5.872956 4.883286 3.600653 3.600652 4.198654 18 O 6.992407 5.678273 3.431461 3.431475 4.379969 19 O 5.826826 5.246556 4.833332 4.833348 5.109104 16 17 18 19 16 H 0.000000 17 S 4.198657 0.000000 18 O 4.379945 1.406291 0.000000 19 O 5.109070 1.405107 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117712 0.5695004 0.5426887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991253088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671455122E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 -0.000087998 0.000002810 -0.000105277 2 6 -0.000087993 -0.000002820 -0.000105258 3 6 -0.000050249 0.000003992 -0.000053094 4 6 -0.000006782 -0.000002511 -0.000008051 5 6 -0.000006775 0.000002512 -0.000008039 6 6 -0.000050244 -0.000003991 -0.000053099 7 6 -0.000125308 -0.000003465 -0.000146737 8 6 -0.000125325 0.000003456 -0.000146755 9 1 -0.000004328 0.000000429 -0.000004829 10 1 0.000003595 0.000000567 0.000001313 11 1 0.000003595 -0.000000569 0.000001311 12 1 -0.000004329 -0.000000429 -0.000004834 13 1 -0.000014003 0.000000119 -0.000014421 14 1 -0.000014012 -0.000000107 -0.000014433 15 1 -0.000010488 0.000000244 -0.000012771 16 1 -0.000010499 -0.000000242 -0.000012768 17 16 0.000260878 -0.000000057 0.000449680 18 8 -0.000096708 0.000000022 0.000047862 19 8 0.000426971 0.000000039 0.000190201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449680 RMS 0.000104712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958847 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68005 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933022 0.743938 -1.000561 2 6 0 -0.933024 -0.743945 -1.000559 3 6 0 -1.961962 -1.416361 -0.188431 4 6 0 -2.870486 -0.729149 0.529865 5 6 0 -2.870484 0.729153 0.529862 6 6 0 -1.961958 1.416360 -0.188437 7 6 0 -0.043770 1.470225 -1.698342 8 6 0 -0.043777 -1.470238 -1.698341 9 1 0 -1.951975 -2.506477 -0.200085 10 1 0 -3.629733 -1.228954 1.129849 11 1 0 -3.629730 1.228962 1.129843 12 1 0 -1.951968 2.506476 -0.200095 13 1 0 0.733816 1.039806 -2.314043 14 1 0 0.733808 -1.039824 -2.314045 15 1 0 -0.035734 -2.550079 -1.709436 16 1 0 -0.035723 2.550066 -1.709440 17 16 0 2.111211 -0.000012 0.871693 18 8 0 3.142007 0.000010 -0.084959 19 8 0 1.969974 0.000029 2.269739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.142689 2.772249 4.221161 4.920163 4.601660 14 H 2.772249 2.142689 3.453576 4.601660 4.920163 15 H 3.486857 2.137698 2.703539 4.045500 4.878895 16 H 2.137698 3.486857 4.664377 4.878895 4.045500 17 S 3.650499 3.650497 4.440793 5.046364 5.046366 18 O 4.242359 4.242366 5.297859 6.087672 6.087668 19 O 4.435723 4.435735 4.848596 5.195086 5.195077 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573395 5.305031 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 3.453576 1.081197 2.698900 4.925283 6.004016 14 H 4.221161 2.698900 1.081197 3.719318 5.562073 15 H 4.664377 4.020327 1.079928 2.439676 4.766941 16 H 2.703539 1.079928 4.020327 5.614161 5.937967 17 S 4.440798 3.662051 3.662050 4.892908 5.876680 18 O 5.297849 3.861827 3.861845 5.678414 6.988745 19 O 4.848578 4.686395 4.686420 5.269183 5.845208 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562073 3.719318 0.000000 14 H 6.004016 4.925283 2.079630 0.000000 15 H 5.937968 5.614161 3.720892 1.799616 0.000000 16 H 4.766941 2.439676 1.799616 3.720891 5.100145 17 S 5.876684 4.892917 3.623169 3.623171 4.215974 18 O 6.988740 5.678398 3.442292 3.442310 4.386333 19 O 5.845196 5.269154 4.860069 4.860090 5.134175 16 17 18 19 16 H 0.000000 17 S 4.215978 0.000000 18 O 4.386307 1.406315 0.000000 19 O 5.134137 1.405162 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063800 0.5674295 0.5400085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622305339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107950521E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 -0.000081278 0.000002570 -0.000096395 2 6 -0.000081283 -0.000002569 -0.000096411 3 6 -0.000047734 0.000003630 -0.000050227 4 6 -0.000008902 -0.000002285 -0.000010467 5 6 -0.000008907 0.000002283 -0.000010475 6 6 -0.000047736 -0.000003631 -0.000050220 7 6 -0.000114525 -0.000003111 -0.000133011 8 6 -0.000114534 0.000003117 -0.000133021 9 1 -0.000004113 0.000000390 -0.000004562 10 1 0.000002977 0.000000514 0.000000842 11 1 0.000002977 -0.000000513 0.000000842 12 1 -0.000004112 -0.000000391 -0.000004559 13 1 -0.000012740 0.000000108 -0.000013024 14 1 -0.000012737 -0.000000115 -0.000013019 15 1 -0.000009596 0.000000218 -0.000011574 16 1 -0.000009587 -0.000000219 -0.000011572 17 16 0.000246740 -0.000000067 0.000422858 18 8 -0.000102578 0.000000030 0.000045226 19 8 0.000407668 0.000000041 0.000168769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422858 RMS 0.000098374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019080300 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92435 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938079 0.743925 -1.006490 2 6 0 -0.938082 -0.743932 -1.006489 3 6 0 -1.964877 -1.416352 -0.191650 4 6 0 -2.871329 -0.729147 0.529270 5 6 0 -2.871326 0.729151 0.529267 6 6 0 -1.964872 1.416350 -0.191655 7 6 0 -0.050691 1.470187 -1.706651 8 6 0 -0.050699 -1.470200 -1.706650 9 1 0 -1.955061 -2.506465 -0.203520 10 1 0 -3.628937 -1.228947 1.131313 11 1 0 -3.628934 1.228956 1.131308 12 1 0 -1.955053 2.506463 -0.203529 13 1 0 0.725499 1.039624 -2.324017 14 1 0 0.725491 -1.039642 -2.324018 15 1 0 -0.042685 -2.550027 -1.717908 16 1 0 -0.042672 2.550013 -1.717912 17 16 0 2.116415 -0.000014 0.881066 18 8 0 3.138647 0.000012 -0.084766 19 8 0 1.988754 0.000032 2.280470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.142616 2.772085 4.221010 4.920057 4.601605 14 H 2.772084 2.142616 3.453547 4.601605 4.920057 15 H 3.486827 2.137716 2.703610 4.045570 4.878936 16 H 2.137716 3.486827 4.664375 4.878936 4.045570 17 S 3.666912 3.666910 4.451256 5.053017 5.053020 18 O 4.245312 4.245321 5.297497 6.085107 6.085102 19 O 4.463613 4.463625 4.873265 5.217164 5.217155 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573405 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 3.453547 1.081200 2.698674 4.925104 6.003901 14 H 4.221010 2.698673 1.081200 3.719333 5.562032 15 H 4.664375 4.020237 1.079915 2.439764 4.767024 16 H 2.703610 1.079915 4.020237 5.614141 5.938006 17 S 4.451261 3.681592 3.681590 4.902605 5.880644 18 O 5.297485 3.868307 3.868328 5.678238 6.984940 19 O 4.873245 4.713579 4.713606 5.292108 5.864248 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562032 3.719333 0.000000 14 H 6.003901 4.925104 2.079266 0.000000 15 H 5.938006 5.614141 3.720627 1.799646 0.000000 16 H 4.767024 2.439764 1.799646 3.720627 5.100040 17 S 5.880648 4.902614 3.645278 3.645279 4.233078 18 O 6.984933 5.678220 3.452292 3.452312 4.392121 19 O 5.864234 5.292076 4.886498 4.886519 5.159125 16 17 18 19 16 H 0.000000 17 S 4.233082 0.000000 18 O 4.392091 1.406339 0.000000 19 O 5.159085 1.405215 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012468 0.5653368 0.5373536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8295855169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515315859E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074756 0.000002306 -0.000087778 2 6 -0.000074758 -0.000002308 -0.000087781 3 6 -0.000045325 0.000003248 -0.000047445 4 6 -0.000011052 -0.000002044 -0.000012724 5 6 -0.000011049 0.000002043 -0.000012719 6 6 -0.000045321 -0.000003248 -0.000047444 7 6 -0.000103991 -0.000002758 -0.000119723 8 6 -0.000104003 0.000002756 -0.000119736 9 1 -0.000003897 0.000000352 -0.000004283 10 1 0.000002358 0.000000456 0.000000412 11 1 0.000002358 -0.000000456 0.000000412 12 1 -0.000003897 -0.000000352 -0.000004284 13 1 -0.000011485 0.000000110 -0.000011669 14 1 -0.000011487 -0.000000108 -0.000011672 15 1 -0.000008709 0.000000194 -0.000010410 16 1 -0.000008710 -0.000000194 -0.000010409 17 16 0.000233356 -0.000000073 0.000396596 18 8 -0.000108207 0.000000032 0.000043233 19 8 0.000388575 0.000000045 0.000147422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396596 RMS 0.000092257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021602152 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16864 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943063 0.743912 -1.012274 2 6 0 -0.943066 -0.743920 -1.012273 3 6 0 -1.967855 -1.416342 -0.194908 4 6 0 -2.872359 -0.729146 0.528463 5 6 0 -2.872357 0.729150 0.528460 6 6 0 -1.967850 1.416340 -0.194913 7 6 0 -0.057422 1.470151 -1.714654 8 6 0 -0.057431 -1.470164 -1.714654 9 1 0 -1.958204 -2.506452 -0.206987 10 1 0 -3.628434 -1.228940 1.132424 11 1 0 -3.628431 1.228949 1.132418 12 1 0 -1.958196 2.506451 -0.206997 13 1 0 0.717470 1.039450 -2.333558 14 1 0 0.717461 -1.039468 -2.333561 15 1 0 -0.049444 -2.549977 -1.726066 16 1 0 -0.049430 2.549964 -1.726067 17 16 0 2.121607 -0.000016 0.890440 18 8 0 3.134877 0.000014 -0.084823 19 8 0 2.007937 0.000034 2.291103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919956 15 H 3.486797 2.137734 2.703677 4.045637 4.878976 16 H 2.137734 3.486797 4.664374 4.878975 4.045637 17 S 3.683198 3.683196 4.461799 5.059877 5.059880 18 O 4.247722 4.247731 5.296797 6.082326 6.082321 19 O 4.491553 4.491567 4.898295 5.239837 5.239827 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 H 4.664374 4.020152 1.079903 2.439848 4.767103 16 H 2.703677 1.079903 4.020152 5.614122 5.938043 17 S 4.461806 3.700820 3.700818 4.912375 5.884877 18 O 5.296785 3.874071 3.874094 5.677744 6.981003 19 O 4.898273 4.740573 4.740602 5.315374 5.884012 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 H 5.938043 5.614122 3.720375 1.799676 0.000000 16 H 4.767103 2.439848 1.799676 3.720375 5.099941 17 S 5.884882 4.912385 3.666913 3.666916 4.249925 18 O 6.980995 5.677724 3.461372 3.461394 4.397275 19 O 5.883997 5.315339 4.912553 4.912577 5.183919 16 17 18 19 16 H 0.000000 17 S 4.249930 0.000000 18 O 4.397242 1.406363 0.000000 19 O 5.183874 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963872 0.5632218 0.5347256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6014959701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\chelo ts\irc with phase.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894546653E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 -0.000068449 0.000002022 -0.000079430 2 6 -0.000068453 -0.000002024 -0.000079438 3 6 -0.000043007 0.000002847 -0.000044720 4 6 -0.000013214 -0.000001788 -0.000014812 5 6 -0.000013215 0.000001787 -0.000014813 6 6 -0.000043003 -0.000002848 -0.000044715 7 6 -0.000093746 -0.000002392 -0.000106907 8 6 -0.000093758 0.000002392 -0.000106918 9 1 -0.000003693 0.000000311 -0.000004018 10 1 0.000001739 0.000000396 0.000000014 11 1 0.000001739 -0.000000396 0.000000014 12 1 -0.000003693 -0.000000311 -0.000004017 13 1 -0.000010255 0.000000100 -0.000010373 14 1 -0.000010256 -0.000000101 -0.000010373 15 1 -0.000007858 0.000000168 -0.000009293 16 1 -0.000007855 -0.000000168 -0.000009291 17 16 0.000220802 -0.000000078 0.000370966 18 8 -0.000113574 0.000000034 0.000041930 19 8 0.000369749 0.000000048 0.000126192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370966 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024600124 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41293 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41293 2 -0.01735 -14.16864 3 -0.01731 -13.92435 4 -0.01727 -13.68005 5 -0.01722 -13.43575 6 -0.01717 -13.19145 7 -0.01712 -12.94715 8 -0.01706 -12.70285 9 -0.01700 -12.45855 10 -0.01694 -12.21425 11 -0.01688 -11.96995 12 -0.01681 -11.72564 13 -0.01673 -11.48134 14 -0.01666 -11.23703 15 -0.01658 -10.99273 16 -0.01650 -10.74842 17 -0.01641 -10.50412 18 -0.01632 -10.25981 19 -0.01623 -10.01551 20 -0.01614 -9.77120 21 -0.01604 -9.52689 22 -0.01593 -9.28259 23 -0.01583 -9.03828 24 -0.01572 -8.79398 25 -0.01560 -8.54967 26 -0.01549 -8.30537 27 -0.01536 -8.06106 28 -0.01523 -7.81676 29 -0.01510 -7.57246 30 -0.01495 -7.32815 31 -0.01480 -7.08385 32 -0.01464 -6.83955 33 -0.01447 -6.59524 34 -0.01429 -6.35094 35 -0.01409 -6.10664 36 -0.01388 -5.86233 37 -0.01366 -5.61803 38 -0.01341 -5.37373 39 -0.01315 -5.12943 40 -0.01286 -4.88514 41 -0.01255 -4.64086 42 -0.01221 -4.39658 43 -0.01184 -4.15231 44 -0.01143 -3.90806 45 -0.01098 -3.66381 46 -0.01049 -3.41956 47 -0.00995 -3.17532 48 -0.00935 -2.93108 49 -0.00869 -2.68684 50 -0.00797 -2.44259 51 -0.00718 -2.19834 52 -0.00634 -1.95408 53 -0.00543 -1.70982 54 -0.00448 -1.46555 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22130 66 -0.01535 1.46557 67 -0.02076 1.70985 68 -0.02654 1.95412 69 -0.03251 2.19839 70 -0.03853 2.44267 71 -0.04447 2.68694 72 -0.05023 2.93121 73 -0.05571 3.17548 74 -0.06082 3.41974 75 -0.06548 3.66398 76 -0.06964 3.90819 77 -0.07325 4.15232 78 -0.07630 4.39634 79 -0.07884 4.64021 80 -0.08093 4.88399 81 -0.08267 5.12782 82 -0.08414 5.37180 83 -0.08540 5.61585 84 -0.08648 5.85989 85 -0.08740 6.10387 86 -0.08822 6.34782 87 -0.08895 6.59179 88 -0.08963 6.83584 89 -0.09026 7.07998 90 -0.09087 7.32419 91 -0.09145 7.56844 92 -0.09202 7.81272 93 -0.09257 8.05701 94 -0.09310 8.30131 95 -0.09362 8.54561 96 -0.09413 8.78991 97 -0.09462 9.03421 98 -0.09510 9.27852 99 -0.09556 9.52282 100 -0.09601 9.76712 101 -0.09645 10.01143 102 -0.09687 10.25573 103 -0.09728 10.50004 104 -0.09768 10.74434 105 -0.09807 10.98865 106 -0.09845 11.23295 107 -0.09881 11.47725 108 -0.09916 11.72156 109 -0.09950 11.96586 110 -0.09983 12.21017 111 -0.10014 12.45447 112 -0.10045 12.69878 113 -0.10075 12.94308 114 -0.10103 13.18739 115 -0.10130 13.43169 116 -0.10157 13.67600 117 -0.10182 13.92030 118 -0.10207 14.16461 119 -0.10230 14.40891 120 -0.10252 14.65322 121 -0.10274 14.89752 122 -0.10295 15.14183 123 -0.10314 15.38613 124 -0.10333 15.63044 125 -0.10351 15.87474 126 -0.10369 16.11904 127 -0.10385 16.36335 128 -0.10400 16.60765 129 -0.10415 16.85196 130 -0.10429 17.09626 131 -0.10442 17.34057 132 -0.10455 17.58487 133 -0.10467 17.82918 134 -0.10478 18.07348 135 -0.10488 18.31779 136 -0.10498 18.56209 137 -0.10507 18.80640 138 -0.10515 19.05070 139 -0.10523 19.29501 140 -0.10529 19.53931 141 -0.10536 19.78362 142 -0.10541 20.02793 143 -0.10547 20.27223 144 -0.10551 20.51654 145 -0.10555 20.76085 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943063 0.743912 -1.012274 2 6 0 -0.943066 -0.743920 -1.012273 3 6 0 -1.967855 -1.416342 -0.194908 4 6 0 -2.872359 -0.729146 0.528463 5 6 0 -2.872357 0.729150 0.528460 6 6 0 -1.967850 1.416340 -0.194913 7 6 0 -0.057422 1.470151 -1.714654 8 6 0 -0.057431 -1.470164 -1.714654 9 1 0 -1.958204 -2.506452 -0.206987 10 1 0 -3.628434 -1.228940 1.132424 11 1 0 -3.628431 1.228949 1.132418 12 1 0 -1.958196 2.506451 -0.206997 13 1 0 0.717470 1.039450 -2.333558 14 1 0 0.717461 -1.039468 -2.333561 15 1 0 -0.049444 -2.549977 -1.726066 16 1 0 -0.049430 2.549964 -1.726067 17 16 0 2.121607 -0.000016 0.890440 18 8 0 3.134877 0.000014 -0.084823 19 8 0 2.007937 0.000034 2.291103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919956 15 H 3.486797 2.137734 2.703677 4.045637 4.878976 16 H 2.137734 3.486797 4.664374 4.878975 4.045637 17 S 3.683198 3.683196 4.461799 5.059877 5.059880 18 O 4.247722 4.247731 5.296797 6.082326 6.082321 19 O 4.491553 4.491567 4.898295 5.239837 5.239827 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 H 4.664374 4.020152 1.079903 2.439848 4.767103 16 H 2.703677 1.079903 4.020152 5.614122 5.938043 17 S 4.461806 3.700820 3.700818 4.912375 5.884877 18 O 5.296785 3.874071 3.874094 5.677744 6.981003 19 O 4.898273 4.740573 4.740602 5.315374 5.884012 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 H 5.938043 5.614122 3.720375 1.799676 0.000000 16 H 4.767103 2.439848 1.799676 3.720375 5.099941 17 S 5.884882 4.912385 3.666913 3.666916 4.249925 18 O 6.980995 5.677724 3.461372 3.461394 4.397275 19 O 5.883997 5.315339 4.912553 4.912577 5.183919 16 17 18 19 16 H 0.000000 17 S 4.249930 0.000000 18 O 4.397242 1.406363 0.000000 19 O 5.183874 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963872 0.5632218 0.5347256 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174328 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369078 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.836006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053644 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133032 6 C -0.174328 7 C -0.369078 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 H 0.158428 16 H 0.158428 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053644 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046657 17 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C 0.053644 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133032 6 C -0.174328 7 C -0.369078 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 H 0.158428 16 H 0.158428 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053644 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046657 17 S 1.143274 18 O -0.576386 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0002 Z= -0.6505 Tot= 2.5799 N-N= 3.206014959701D+02 E-N=-5.697957120207D+02 KE=-3.403485651387D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 -51.868 0.001 77.915 This type of calculation cannot be archived. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 10 minutes 22.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 23:36:46 2017.