Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8144. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.01059 0.27145 -0.59269 C 2.13063 1.19729 -0.14306 C 0.88533 0.81555 0.51382 C 0.58445 -0.6064 0.64639 C 1.56524 -1.55535 0.12437 C 2.7184 -1.13975 -0.45131 H 3.94772 0.5527 -1.06779 H 2.32824 2.26479 -0.24748 H 1.3364 -2.61447 0.23558 H 3.45733 -1.84913 -0.82441 S -1.9839 -0.16854 -0.60388 C -0.04264 1.76588 0.85107 H -0.86747 1.59283 1.53264 H 0.06707 2.8054 0.56483 C -0.63156 -1.04432 1.106 H -0.88959 -2.09551 1.12608 H -1.24742 -0.46847 1.78899 O -1.45944 1.18656 -0.5548 O -3.25464 -0.65127 -0.16694 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 =1000 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 3.010588 0.271447 -0.592690 2 6 0 2.130630 1.197294 -0.143065 3 6 0 0.885333 0.815553 0.513820 4 6 0 0.584445 -0.606404 0.646392 5 6 0 1.565242 -1.555345 0.124368 6 6 0 2.718403 -1.139746 -0.451311 7 1 0 3.947717 0.552696 -1.067789 8 1 0 2.328244 2.264789 -0.247481 9 1 0 1.336397 -2.614469 0.235581 10 1 0 3.457333 -1.849134 -0.824408 11 16 0 -1.983897 -0.168539 -0.603881 12 6 0 -0.042636 1.765884 0.851068 13 1 0 -0.867471 1.592830 1.532642 14 1 0 0.067066 2.805397 0.564831 15 6 0 -0.631557 -1.044316 1.106001 16 1 0 -0.889587 -2.095509 1.126080 17 1 0 -1.247416 -0.468466 1.788985 18 8 0 -1.459439 1.186558 -0.554796 19 8 0 -3.254639 -0.651273 -0.166935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354135 0.000000 3 C 2.457055 1.458762 0.000000 4 C 2.862187 2.503449 1.459476 0.000000 5 C 2.437287 2.822802 2.497020 1.461151 0.000000 6 C 1.448042 2.429454 2.848651 2.458288 1.354219 7 H 1.087673 2.138324 3.456700 3.948864 3.397244 8 H 2.134988 1.090641 2.182167 3.476146 3.913294 9 H 3.437653 3.911997 3.470725 2.183237 1.089258 10 H 2.179481 3.391916 3.937841 3.458484 2.136936 11 S 5.013840 4.359723 3.232673 2.889860 3.879429 12 C 3.693231 2.456559 1.370399 2.462291 3.760842 13 H 4.615456 3.457319 2.171286 2.780312 4.220467 14 H 4.052786 2.710241 2.152125 3.451771 4.631913 15 C 4.228712 3.770234 2.471993 1.371740 2.459814 16 H 4.875245 4.644889 3.464028 2.149490 2.705807 17 H 4.934617 4.233057 2.797029 2.163391 3.444314 18 O 4.562894 3.613618 2.603371 2.972378 4.138598 19 O 6.347105 5.693760 4.444590 3.924549 4.912582 6 7 8 9 10 6 C 0.000000 7 H 2.180738 0.000000 8 H 3.432874 2.495368 0.000000 9 H 2.134613 4.306821 5.002426 0.000000 10 H 1.090161 2.463433 4.304886 2.491522 0.000000 11 S 4.803972 5.993283 4.964138 4.208518 5.699124 12 C 4.214524 4.590943 2.660224 4.633364 5.303335 13 H 4.925600 5.570473 3.719269 4.923492 6.008888 14 H 4.860687 4.774889 2.462729 5.576250 5.923559 15 C 3.695479 5.314656 4.641391 2.663805 4.592737 16 H 4.052066 5.935113 5.590465 2.453021 4.770830 17 H 4.604048 6.016090 4.939961 3.700606 5.556143 18 O 4.782966 5.468298 3.950135 4.784266 5.784701 19 O 5.999726 7.357650 6.299086 5.009368 6.849650 11 12 13 14 15 11 S 0.000000 12 C 3.102799 0.000000 13 H 2.985558 1.083902 0.000000 14 H 3.796924 1.083768 1.811170 0.000000 15 C 2.349363 2.882542 2.681831 3.949840 0.000000 16 H 2.811316 3.962741 3.710745 5.024845 1.082584 17 H 2.521541 2.706197 2.111638 3.734247 1.085058 18 O 1.453875 2.078317 2.207460 2.490868 2.901798 19 O 1.427844 4.146799 3.690953 4.849513 2.942008 16 17 18 19 16 H 0.000000 17 H 1.792973 0.000000 18 O 3.731225 2.877041 0.000000 19 O 3.057970 2.808556 2.598230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0110597 0.6908924 0.5919741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3141797019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777763738E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.52D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.48D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=4.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16878 -1.10167 -1.08059 -1.01847 -0.99246 Alpha occ. eigenvalues -- -0.90570 -0.84890 -0.77589 -0.74764 -0.71679 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59378 -0.56138 -0.54488 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51864 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40144 -0.38043 -0.34389 -0.31287 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02284 0.03064 0.04071 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13862 0.14010 0.15603 Alpha virt. eigenvalues -- 0.16548 0.17960 0.18552 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20571 0.20985 0.21091 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142223 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795669 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259715 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055168 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 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 H 0.845517 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856659 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839421 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858718 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.801919 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089642 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852378 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852202 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543200 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823300 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821419 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638768 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633145 Mulliken charges: 1 1 C -0.221047 2 C -0.069892 3 C -0.142223 4 C 0.204331 5 C -0.259715 6 C -0.055168 7 H 0.154483 8 H 0.143341 9 H 0.160579 10 H 0.141282 11 S 1.198081 12 C -0.089642 13 H 0.147622 14 H 0.147798 15 C -0.543200 16 H 0.176700 17 H 0.178581 18 O -0.638768 19 O -0.633145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066564 2 C 0.073450 3 C -0.142223 4 C 0.204331 5 C -0.099136 6 C 0.086114 11 S 1.198081 12 C 0.205779 15 C -0.187918 18 O -0.638768 19 O -0.633145 APT charges: 1 1 C -0.221047 2 C -0.069892 3 C -0.142223 4 C 0.204331 5 C -0.259715 6 C -0.055168 7 H 0.154483 8 H 0.143341 9 H 0.160579 10 H 0.141282 11 S 1.198081 12 C -0.089642 13 H 0.147622 14 H 0.147798 15 C -0.543200 16 H 0.176700 17 H 0.178581 18 O -0.638768 19 O -0.633145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066564 2 C 0.073450 3 C -0.142223 4 C 0.204331 5 C -0.099136 6 C 0.086114 11 S 1.198081 12 C 0.205779 15 C -0.187918 18 O -0.638768 19 O -0.633145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8199 Y= 0.5560 Z= -0.3814 Tot= 2.8993 N-N= 3.373141797019D+02 E-N=-6.031446663170D+02 KE=-3.430476302356D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.182 14.936 106.581 -18.862 -1.844 37.912 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007455 -0.000007890 -0.000004850 2 6 -0.000011634 0.000008382 -0.000013532 3 6 0.000046741 -0.000028062 0.000005330 4 6 0.000026232 0.000008400 -0.000013178 5 6 -0.000007718 -0.000004699 0.000008955 6 6 0.000012263 0.000005272 -0.000000196 7 1 -0.000000486 0.000000538 -0.000000315 8 1 0.000002989 0.000000161 0.000003314 9 1 0.000001212 -0.000000832 -0.000000153 10 1 -0.000000355 -0.000000841 -0.000000598 11 16 -0.000019985 0.000040738 -0.000050397 12 6 0.000003192 0.000030615 0.000032595 13 1 -0.000007004 0.000007889 0.000001732 14 1 0.000001759 0.000004608 0.000004612 15 6 0.000015184 -0.000001533 0.000028927 16 1 -0.000009057 -0.000003722 -0.000002321 17 1 -0.000000889 -0.000002466 0.000018243 18 8 -0.000039499 -0.000054217 -0.000011925 19 8 -0.000020398 -0.000002340 -0.000006244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054217 RMS 0.000017873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2692 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 3.057769 0.272036 -0.573451 2 6 0 2.175364 1.197984 -0.124180 3 6 0 0.931589 0.813494 0.528748 4 6 0 0.632153 -0.604016 0.661552 5 6 0 1.611857 -1.553302 0.143858 6 6 0 2.766294 -1.137408 -0.432368 7 1 0 3.995009 0.555126 -1.047074 8 1 0 2.373093 2.265428 -0.228235 9 1 0 1.383702 -2.612454 0.255341 10 1 0 3.504707 -1.847781 -0.804775 11 16 0 -1.930226 -0.169320 -0.579577 12 6 0 -0.011438 1.761483 0.853771 13 1 0 -0.818717 1.591856 1.558199 14 1 0 0.093981 2.799222 0.557923 15 6 0 -0.594587 -1.039186 1.110003 16 1 0 -0.849636 -2.091295 1.130601 17 1 0 -1.197858 -0.470357 1.810727 18 8 0 -1.399478 1.190585 -0.523979 19 8 0 -3.206071 -0.647335 -0.147667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355679 0.000000 3 C 2.455333 1.456408 0.000000 4 C 2.859426 2.499216 1.454865 0.000000 5 C 2.436607 2.821163 2.492515 1.459100 0.000000 6 C 1.446165 2.428629 2.845330 2.456772 1.355628 7 H 1.087602 2.139184 3.454636 3.946114 3.397529 8 H 2.135783 1.090578 2.181529 3.472218 3.911603 9 H 3.436521 3.910269 3.466450 2.182581 1.089168 10 H 2.178735 3.392204 3.934666 3.456680 2.137639 11 S 5.007487 4.351181 3.222467 2.880130 3.871062 12 C 3.698033 2.460899 1.376090 2.459012 3.758572 13 H 4.616601 3.456885 2.174670 2.780440 4.219013 14 H 4.055948 2.713186 2.155355 3.447085 4.628160 15 C 4.230015 3.768391 2.469716 1.376725 2.462956 16 H 4.874109 4.641601 3.460172 2.151210 2.705928 17 H 4.934148 4.231531 2.797551 2.165042 3.441762 18 O 4.551180 3.597137 2.585403 2.958648 4.128325 19 O 6.345252 5.689077 4.439796 3.922840 4.911028 6 7 8 9 10 6 C 0.000000 7 H 2.179972 0.000000 8 H 3.431556 2.495244 0.000000 9 H 2.135478 4.306829 5.000648 0.000000 10 H 1.090215 2.464359 4.304816 2.491432 0.000000 11 S 4.797517 5.987636 4.956813 4.200966 5.692666 12 C 4.215865 4.595664 2.666587 4.629888 5.304794 13 H 4.925804 5.570836 3.719233 4.921820 6.008888 14 H 4.859937 4.778075 2.469277 5.571461 5.923228 15 C 3.699200 5.315939 4.638801 2.668192 4.596131 16 H 4.053113 5.934341 5.586900 2.454686 4.771298 17 H 4.603361 6.015356 4.938985 3.697602 5.554482 18 O 4.773008 5.456916 3.933833 4.776667 5.775946 19 O 5.999198 7.355977 6.294263 5.009005 6.848898 11 12 13 14 15 11 S 0.000000 12 C 3.076399 0.000000 13 H 2.984506 1.084754 0.000000 14 H 3.768761 1.084224 1.814195 0.000000 15 C 2.322774 2.872188 2.678338 3.938565 0.000000 16 H 2.790408 3.952608 3.708018 5.013535 1.082778 17 H 2.518043 2.702678 2.111928 3.732092 1.085594 18 O 1.460865 2.037345 2.198582 2.447170 2.879171 19 O 1.429274 4.124434 3.690990 4.823583 2.924915 16 17 18 19 16 H 0.000000 17 H 1.792002 0.000000 18 O 3.716275 2.872321 0.000000 19 O 3.044959 2.810612 2.604484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0250626 0.6935355 0.5933834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6676846145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.089553 0.002000 0.034228 Rot= 1.000000 0.000041 0.000021 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391726492586E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.29D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.62D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.90D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022260 -0.000258620 0.000082362 2 6 -0.000490182 0.000006569 0.000195525 3 6 0.000282561 -0.000774443 -0.000491373 4 6 0.000469417 0.000347387 -0.000536922 5 6 -0.000272246 0.000144624 0.000267094 6 6 0.000171273 0.000284385 0.000022863 7 1 -0.000006334 0.000012329 0.000017937 8 1 -0.000022616 -0.000005444 0.000009110 9 1 -0.000002607 0.000008027 0.000009904 10 1 -0.000005459 0.000002482 0.000008220 11 16 0.001682441 -0.001026272 0.001793722 12 6 -0.002582635 -0.000510928 -0.001866602 13 1 0.000178798 0.000065178 0.000054566 14 1 -0.000150893 -0.000070097 -0.000168103 15 6 -0.001672520 0.000526595 -0.001596034 16 1 -0.000055322 0.000015808 -0.000088336 17 1 0.000115367 -0.000118212 0.000060931 18 8 0.002232442 0.000975793 0.002050178 19 8 0.000106256 0.000374840 0.000174958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582635 RMS 0.000792276 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 = 0.000003614 at pt 43 Maximum DWI gradient std dev = 0.073026694 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 0.26906 # 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 3.057640 0.271052 -0.572676 2 6 0 2.172690 1.197511 -0.123067 3 6 0 0.931313 0.809729 0.525584 4 6 0 0.633310 -0.602304 0.658385 5 6 0 1.610825 -1.552178 0.145322 6 6 0 2.766914 -1.135981 -0.431941 7 1 0 3.994582 0.556365 -1.045389 8 1 0 2.370784 2.264798 -0.227157 9 1 0 1.383294 -2.611375 0.256555 10 1 0 3.504264 -1.847740 -0.803976 11 16 0 -1.924834 -0.171616 -0.574090 12 6 0 -0.028834 1.755850 0.838123 13 1 0 -0.815148 1.591301 1.568015 14 1 0 0.076011 2.792391 0.536066 15 6 0 -0.605465 -1.034618 1.096497 16 1 0 -0.855609 -2.088091 1.119655 17 1 0 -1.193355 -0.474385 1.817426 18 8 0 -1.386580 1.194997 -0.511456 19 8 0 -3.205558 -0.645229 -0.146647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357796 0.000000 3 C 2.453083 1.453320 0.000000 4 C 2.855807 2.493930 1.449234 0.000000 5 C 2.435767 2.819310 2.486954 1.456376 0.000000 6 C 1.443630 2.427692 2.841140 2.454769 1.357570 7 H 1.087530 2.140335 3.451922 3.942525 3.397947 8 H 2.136862 1.090495 2.180808 3.467459 3.909679 9 H 3.435032 3.908308 3.461303 2.181814 1.089056 10 H 2.177671 3.392680 3.930642 3.454271 2.138606 11 S 5.002099 4.343689 3.214015 2.872035 3.863210 12 C 3.704227 2.466239 1.383729 2.455937 3.756528 13 H 4.617802 3.455720 2.178908 2.781610 4.217921 14 H 4.059134 2.715541 2.159305 3.442309 4.624242 15 C 4.231932 3.766680 2.467640 1.383258 2.466687 16 H 4.872684 4.637901 3.455918 2.153419 2.705517 17 H 4.933479 4.229776 2.798574 2.167128 3.438167 18 O 4.539660 3.580399 2.568367 2.945976 4.118588 19 O 6.344188 5.685226 4.436496 3.922605 4.909720 6 7 8 9 10 6 C 0.000000 7 H 2.178880 0.000000 8 H 3.429891 2.494988 0.000000 9 H 2.136638 4.306792 4.998618 0.000000 10 H 1.090273 2.465443 4.304703 2.491260 0.000000 11 S 4.791942 5.982605 4.950637 4.193579 5.686593 12 C 4.218051 4.601549 2.674325 4.626552 5.307083 13 H 4.926364 5.570859 3.718387 4.920931 6.009214 14 H 4.859023 4.780796 2.475247 5.566669 5.922790 15 C 3.703963 5.317832 4.636407 2.673355 4.600308 16 H 4.054212 5.933372 5.583114 2.455902 4.771437 17 H 4.602292 6.014386 4.938272 3.693530 5.552069 18 O 4.763538 5.445166 3.917025 4.769750 5.767510 19 O 5.999388 7.354833 6.290495 5.008579 6.848344 11 12 13 14 15 11 S 0.000000 12 C 3.050293 0.000000 13 H 2.987958 1.085407 0.000000 14 H 3.744484 1.084734 1.817057 0.000000 15 C 2.297035 2.861114 2.676144 3.927402 0.000000 16 H 2.772164 3.941916 3.706830 5.002758 1.083011 17 H 2.519143 2.699832 2.114782 3.731621 1.085916 18 O 1.470126 1.994842 2.192667 2.405856 2.857768 19 O 1.430829 4.102015 3.695429 4.801252 2.908180 16 17 18 19 16 H 0.000000 17 H 1.790252 0.000000 18 O 3.704203 2.871909 0.000000 19 O 3.034408 2.817043 2.613082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0382467 0.6959079 0.5946288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9838989681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000205 -0.000076 -0.000121 Rot= 1.000000 0.000031 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462707447707E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.75D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.95D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.22D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.98D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019890 -0.000508545 0.000217533 2 6 -0.000994984 -0.000074408 0.000489618 3 6 0.000320992 -0.001513923 -0.001131221 4 6 0.000799310 0.000656870 -0.001159452 5 6 -0.000505999 0.000373889 0.000570989 6 6 0.000318514 0.000580926 0.000062637 7 1 -0.000012111 0.000030645 0.000039331 8 1 -0.000059551 -0.000015878 0.000023396 9 1 -0.000011356 0.000025235 0.000026146 10 1 -0.000015522 0.000003638 0.000016259 11 16 0.004258905 -0.002378643 0.004508907 12 6 -0.006084373 -0.001601747 -0.004852617 13 1 0.000295289 0.000064547 0.000181778 14 1 -0.000420926 -0.000159036 -0.000497359 15 6 -0.003848759 0.001416485 -0.004066538 16 1 -0.000133069 0.000071433 -0.000243013 17 1 0.000218598 -0.000199480 0.000133593 18 8 0.005626112 0.002408671 0.005235160 19 8 0.000229039 0.000819322 0.000444854 ------------------------------------------------------------------- Cartesian Forces: Max 0.006084373 RMS 0.001946500 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 = 0.000005256 at pt 68 Maximum DWI gradient std dev = 0.039159623 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 0.53807 # 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 3.057631 0.269745 -0.571977 2 6 0 2.170037 1.197075 -0.121646 3 6 0 0.931639 0.805628 0.522346 4 6 0 0.635088 -0.600480 0.655101 5 6 0 1.609649 -1.551006 0.146910 6 6 0 2.767693 -1.134403 -0.431690 7 1 0 3.994072 0.557533 -1.044057 8 1 0 2.368639 2.264126 -0.226187 9 1 0 1.382798 -2.610295 0.257494 10 1 0 3.503653 -1.847782 -0.803524 11 16 0 -1.919839 -0.174254 -0.568924 12 6 0 -0.046820 1.750363 0.822553 13 1 0 -0.809931 1.591794 1.578907 14 1 0 0.060026 2.786238 0.516704 15 6 0 -0.616581 -1.030028 1.083578 16 1 0 -0.860457 -2.085144 1.110543 17 1 0 -1.187608 -0.479159 1.825347 18 8 0 -1.373472 1.200564 -0.499187 19 8 0 -3.205241 -0.643523 -0.145570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360355 0.000000 3 C 2.450420 1.449684 0.000000 4 C 2.851619 2.488093 1.443158 0.000000 5 C 2.434868 2.817465 2.480801 1.453110 0.000000 6 C 1.440616 2.426749 2.836370 2.452385 1.359927 7 H 1.087475 2.141719 3.448719 3.938389 3.398501 8 H 2.138186 1.090399 2.180020 3.462346 3.907749 9 H 3.433325 3.906349 3.455752 2.180945 1.088937 10 H 2.176343 3.393323 3.926037 3.451379 2.139779 11 S 4.997235 4.336783 3.206550 2.864883 3.855536 12 C 3.711411 2.472265 1.392851 2.453467 3.754920 13 H 4.618675 3.453678 2.183448 2.783444 4.216892 14 H 4.062463 2.717550 2.163922 3.437980 4.620581 15 C 4.234396 3.765341 2.466090 1.390964 2.470803 16 H 4.871118 4.634129 3.451688 2.155994 2.704684 17 H 4.932553 4.227803 2.799946 2.169427 3.433753 18 O 4.528399 3.563566 2.552066 2.934357 4.109452 19 O 6.343457 5.681724 4.433951 3.923143 4.908384 6 7 8 9 10 6 C 0.000000 7 H 2.177532 0.000000 8 H 3.428042 2.494675 0.000000 9 H 2.138029 4.306730 4.996580 0.000000 10 H 1.090325 2.466557 4.304574 2.491027 0.000000 11 S 4.786823 5.977927 4.945120 4.186248 5.680669 12 C 4.220958 4.608242 2.682956 4.623683 5.310051 13 H 4.926869 5.570286 3.716680 4.920543 6.009465 14 H 4.858224 4.783286 2.480763 5.562328 5.922475 15 C 3.709480 5.320273 4.634488 2.679025 4.605020 16 H 4.055350 5.932326 5.579432 2.456760 4.771316 17 H 4.600866 6.013154 4.937743 3.688752 5.549056 18 O 4.754563 5.433314 3.899883 4.763637 5.759460 19 O 5.999897 7.353905 6.287214 5.008068 6.847802 11 12 13 14 15 11 S 0.000000 12 C 3.024658 0.000000 13 H 2.993993 1.086072 0.000000 14 H 3.723300 1.085356 1.819834 0.000000 15 C 2.271914 2.850147 2.675199 3.917019 0.000000 16 H 2.755794 3.931419 3.706992 4.993025 1.083269 17 H 2.522234 2.697732 2.119485 3.732553 1.086163 18 O 1.481049 1.951738 2.188404 2.366709 2.837881 19 O 1.432375 4.079654 3.702428 4.781614 2.891599 16 17 18 19 16 H 0.000000 17 H 1.788061 0.000000 18 O 3.694630 2.873930 0.000000 19 O 3.025574 2.825309 2.623181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0505955 0.6981242 0.5957564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2723740269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000143 -0.000069 -0.000060 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.607377763748E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.20D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.47D-05 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.21D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.95D-08 Max=4.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062246 -0.000953101 0.000371294 2 6 -0.001667054 -0.000179486 0.000967762 3 6 0.000576161 -0.002584345 -0.001996804 4 6 0.001414968 0.001076777 -0.002051940 5 6 -0.000852943 0.000703148 0.001033994 6 6 0.000588991 0.001029904 0.000071481 7 1 -0.000024638 0.000055622 0.000055045 8 1 -0.000102416 -0.000032565 0.000043925 9 1 -0.000024455 0.000048855 0.000039659 10 1 -0.000034924 0.000000568 0.000016511 11 16 0.007417862 -0.004513655 0.007828057 12 6 -0.011036022 -0.003073893 -0.008960933 13 1 0.000462621 0.000103567 0.000410115 14 1 -0.000727603 -0.000275793 -0.000862918 15 6 -0.006798554 0.002679690 -0.007255598 16 1 -0.000219986 0.000135354 -0.000410899 17 1 0.000381544 -0.000320868 0.000328762 18 8 0.010361387 0.004863863 0.009529185 19 8 0.000222813 0.001236359 0.000843301 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036022 RMS 0.003523369 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016407480 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 0.80714 # 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 3.057731 0.268159 -0.571352 2 6 0 2.167395 1.196707 -0.119989 3 6 0 0.932497 0.801368 0.519041 4 6 0 0.637367 -0.598692 0.651701 5 6 0 1.608349 -1.549815 0.148614 6 6 0 2.768644 -1.132700 -0.431568 7 1 0 3.993486 0.558659 -1.043068 8 1 0 2.366660 2.263447 -0.225318 9 1 0 1.382284 -2.609257 0.258210 10 1 0 3.502929 -1.847898 -0.803324 11 16 0 -1.915203 -0.177182 -0.564063 12 6 0 -0.065266 1.745027 0.807083 13 1 0 -0.803400 1.593285 1.590203 14 1 0 0.045741 2.780726 0.499542 15 6 0 -0.627816 -1.025451 1.071266 16 1 0 -0.864621 -2.082387 1.102632 17 1 0 -1.180827 -0.484535 1.834130 18 8 0 -1.360223 1.207054 -0.487072 19 8 0 -3.205113 -0.642107 -0.144470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363315 0.000000 3 C 2.447425 1.445554 0.000000 4 C 2.847008 2.481924 1.436965 0.000000 5 C 2.433946 2.815681 2.474278 1.449323 0.000000 6 C 1.437191 2.425844 2.831204 2.449689 1.362674 7 H 1.087448 2.143312 3.445105 3.933858 3.399213 8 H 2.139741 1.090292 2.179122 3.457088 3.905871 9 H 3.431446 3.904458 3.450029 2.179932 1.088822 10 H 2.174789 3.394144 3.921018 3.448051 2.141139 11 S 4.992840 4.330402 3.200010 2.858560 3.848044 12 C 3.719453 2.478889 1.403207 2.451705 3.753738 13 H 4.619157 3.450747 2.188117 2.785922 4.215897 14 H 4.065943 2.719256 2.169003 3.434187 4.617194 15 C 4.237320 3.764343 2.465116 1.399588 2.475212 16 H 4.869511 4.630376 3.447644 2.158856 2.703584 17 H 4.931356 4.225606 2.801632 2.171866 3.428598 18 O 4.517405 3.546681 2.536416 2.923677 4.100834 19 O 6.343030 5.678528 4.432119 3.924338 4.907061 6 7 8 9 10 6 C 0.000000 7 H 2.175975 0.000000 8 H 3.426069 2.494310 0.000000 9 H 2.139628 4.306668 4.994601 0.000000 10 H 1.090360 2.467719 4.304458 2.490715 0.000000 11 S 4.782153 5.973568 4.940219 4.179059 5.674917 12 C 4.224525 4.615625 2.692373 4.621304 5.313618 13 H 4.927276 5.569083 3.714096 4.920648 6.009591 14 H 4.857579 4.785595 2.485893 5.558462 5.922311 15 C 3.715636 5.323180 4.633019 2.685144 4.610158 16 H 4.056636 5.931303 5.575922 2.457483 4.771075 17 H 4.599111 6.011658 4.937347 3.683409 5.545493 18 O 4.746059 5.421416 3.882542 4.758257 5.751782 19 O 6.000740 7.353173 6.284380 5.007598 6.847324 11 12 13 14 15 11 S 0.000000 12 C 2.999532 0.000000 13 H 3.001920 1.086804 0.000000 14 H 3.704832 1.086083 1.822251 0.000000 15 C 2.247493 2.839332 2.675427 3.907369 0.000000 16 H 2.740692 3.921150 3.708374 4.984210 1.083593 17 H 2.526875 2.696339 2.125862 3.734638 1.086450 18 O 1.493332 1.908183 2.185016 2.329503 2.819383 19 O 1.433905 4.057401 3.711374 4.764304 2.875314 16 17 18 19 16 H 0.000000 17 H 1.785555 0.000000 18 O 3.686896 2.877782 0.000000 19 O 3.017875 2.835034 2.634463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0621552 0.7001936 0.5967697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5370016470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000094 -0.000061 -0.000019 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.847092430524E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.80D-07 Max=7.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.67D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150243 -0.001600578 0.000541052 2 6 -0.002465271 -0.000267966 0.001638704 3 6 0.001046978 -0.003841855 -0.003098120 4 6 0.002295076 0.001475819 -0.003192533 5 6 -0.001310563 0.001095669 0.001644516 6 6 0.000991671 0.001622148 0.000045727 7 1 -0.000043955 0.000085769 0.000061992 8 1 -0.000149818 -0.000052607 0.000062752 9 1 -0.000039568 0.000075069 0.000047248 10 1 -0.000062406 -0.000006224 0.000009279 11 16 0.010911480 -0.007536425 0.011552949 12 6 -0.017237670 -0.004833690 -0.013979378 13 1 0.000703907 0.000192620 0.000703119 14 1 -0.001032855 -0.000399252 -0.001218615 15 6 -0.010391762 0.004195596 -0.010896635 16 1 -0.000305127 0.000202605 -0.000579747 17 1 0.000610584 -0.000489867 0.000596072 18 8 0.016234957 0.008467319 0.014710769 19 8 0.000094098 0.001615852 0.001350850 ------------------------------------------------------------------- Cartesian Forces: Max 0.017237670 RMS 0.005453115 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 = 0.000004020 at pt 69 Maximum DWI gradient std dev = 0.008450856 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 1.07623 # 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 3.057911 0.266370 -0.570769 2 6 0 2.164780 1.196415 -0.118151 3 6 0 0.933687 0.797184 0.515650 4 6 0 0.639919 -0.597110 0.648203 5 6 0 1.606958 -1.548633 0.150410 6 6 0 2.769740 -1.130920 -0.431530 7 1 0 3.992835 0.559767 -1.042359 8 1 0 2.364810 2.262786 -0.224552 9 1 0 1.381792 -2.608291 0.258739 10 1 0 3.502119 -1.848073 -0.803305 11 16 0 -1.910824 -0.180362 -0.559432 12 6 0 -0.084022 1.739762 0.791664 13 1 0 -0.795828 1.595638 1.601307 14 1 0 0.032851 2.775734 0.484249 15 6 0 -0.639041 -1.020919 1.059478 16 1 0 -0.868394 -2.079793 1.095424 17 1 0 -1.173359 -0.490336 1.843204 18 8 0 -1.346879 1.214316 -0.475046 19 8 0 -3.205133 -0.640882 -0.143345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366576 0.000000 3 C 2.444258 1.441069 0.000000 4 C 2.842213 2.475729 1.431058 0.000000 5 C 2.433023 2.813997 2.467701 1.445115 0.000000 6 C 1.433475 2.425010 2.825920 2.446817 1.365724 7 H 1.087457 2.145057 3.441242 3.929175 3.400068 8 H 2.141479 1.090174 2.178073 3.451950 3.904081 9 H 3.429451 3.902680 3.444425 2.178740 1.088720 10 H 2.173077 3.395117 3.915848 3.444412 2.142632 11 S 4.988790 4.324441 3.194157 2.852779 3.840680 12 C 3.728116 2.485981 1.414344 2.450642 3.752887 13 H 4.619109 3.446899 2.192579 2.788893 4.214846 14 H 4.069515 2.720709 2.174202 3.430961 4.614045 15 C 4.240551 3.763615 2.464695 1.408723 2.479798 16 H 4.867911 4.626711 3.443927 2.161797 2.702323 17 H 4.929860 4.223176 2.803525 2.174260 3.422822 18 O 4.506655 3.529794 2.521202 2.913815 4.092705 19 O 6.342832 5.675585 4.430817 3.925925 4.905764 6 7 8 9 10 6 C 0.000000 7 H 2.174281 0.000000 8 H 3.424040 2.493903 0.000000 9 H 2.141377 4.306622 4.992723 0.000000 10 H 1.090369 2.468935 4.304368 2.490312 0.000000 11 S 4.777823 5.969439 4.935803 4.171998 5.669275 12 C 4.228590 4.623505 2.702411 4.619328 5.317602 13 H 4.927456 5.567162 3.710590 4.921132 6.009463 14 H 4.857073 4.787747 2.490691 5.555018 5.922264 15 C 3.722230 5.326403 4.631908 2.691598 4.615555 16 H 4.058075 5.930342 5.572606 2.458189 4.770771 17 H 4.597042 6.009888 4.936996 3.677644 5.541440 18 O 4.737993 5.409513 3.865057 4.753568 5.744455 19 O 6.001857 7.352587 6.281890 5.007220 6.846903 11 12 13 14 15 11 S 0.000000 12 C 2.974818 0.000000 13 H 3.011011 1.087640 0.000000 14 H 3.688583 1.086923 1.824050 0.000000 15 C 2.223699 2.828627 2.676664 3.898321 0.000000 16 H 2.726362 3.911076 3.710792 4.976136 1.084025 17 H 2.532311 2.695502 2.133619 3.737502 1.086849 18 O 1.506745 1.864258 2.181813 2.293890 2.802156 19 O 1.435424 4.035226 3.721638 4.748862 2.859377 16 17 18 19 16 H 0.000000 17 H 1.782850 0.000000 18 O 3.680555 2.882748 0.000000 19 O 3.010874 2.845549 2.646676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0730248 0.7021508 0.5976857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7841851866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000012 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119528425513E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.09D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267387 -0.002346395 0.000728653 2 6 -0.003279988 -0.000305227 0.002418649 3 6 0.001575506 -0.004961987 -0.004353185 4 6 0.003201443 0.001655731 -0.004462217 5 6 -0.001815519 0.001476281 0.002326478 6 6 0.001478246 0.002260532 0.000008240 7 1 -0.000068481 0.000118759 0.000060819 8 1 -0.000195690 -0.000071205 0.000077935 9 1 -0.000051097 0.000097300 0.000048602 10 1 -0.000093845 -0.000016437 -0.000002869 11 16 0.014456439 -0.011111770 0.015351272 12 6 -0.023924247 -0.006732778 -0.019363760 13 1 0.000986489 0.000322644 0.000977404 14 1 -0.001304991 -0.000511428 -0.001521625 15 6 -0.014127231 0.005755697 -0.014554331 16 1 -0.000396417 0.000267694 -0.000755880 17 1 0.000862751 -0.000678700 0.000863174 18 8 0.022529768 0.012799141 0.020240577 19 8 -0.000100522 0.001982147 0.001912065 ------------------------------------------------------------------- Cartesian Forces: Max 0.023924247 RMS 0.007519685 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 = 0.000001620 at pt 25 Maximum DWI gradient std dev = 0.005538424 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.34534 # 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 3.058139 0.264471 -0.570189 2 6 0 2.162220 1.196201 -0.116186 3 6 0 0.934973 0.793298 0.512155 4 6 0 0.642479 -0.595873 0.644628 5 6 0 1.605526 -1.547490 0.152264 6 6 0 2.770937 -1.129120 -0.431530 7 1 0 3.992129 0.560883 -1.041853 8 1 0 2.363054 2.262162 -0.223863 9 1 0 1.381361 -2.607421 0.259130 10 1 0 3.501247 -1.848297 -0.803399 11 16 0 -1.906584 -0.183749 -0.554934 12 6 0 -0.102944 1.734452 0.776214 13 1 0 -0.787536 1.598678 1.611673 14 1 0 0.021015 2.771111 0.470444 15 6 0 -0.650139 -1.016434 1.048075 16 1 0 -0.872076 -2.077309 1.088434 17 1 0 -1.165572 -0.496368 1.852030 18 8 0 -1.333479 1.222189 -0.463030 19 8 0 -3.205245 -0.639751 -0.142195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370003 0.000000 3 C 2.441099 1.436412 0.000000 4 C 2.837496 2.469814 1.425798 0.000000 5 C 2.432124 2.812439 2.461393 1.440645 0.000000 6 C 1.429618 2.424271 2.820815 2.443931 1.368952 7 H 1.087503 2.146870 3.437319 3.924596 3.401033 8 H 2.143328 1.090047 2.176855 3.447176 3.902406 9 H 3.427408 3.901044 3.439212 2.177356 1.088634 10 H 2.171294 3.396206 3.910814 3.440624 2.144185 11 S 4.984938 4.318788 3.188690 2.847195 3.833384 12 C 3.737123 2.493404 1.425752 2.450180 3.752243 13 H 4.618426 3.442173 2.196501 2.792163 4.213668 14 H 4.073117 2.721991 2.179174 3.428285 4.611098 15 C 4.243915 3.763059 2.464735 1.417921 2.484456 16 H 4.866370 4.623195 3.440627 2.164600 2.701043 17 H 4.928058 4.220529 2.805493 2.176412 3.416584 18 O 4.496111 3.512960 2.506154 2.904594 4.085029 19 O 6.342773 5.672836 4.429809 3.927594 4.904509 6 7 8 9 10 6 C 0.000000 7 H 2.172536 0.000000 8 H 3.422030 2.493460 0.000000 9 H 2.143201 4.306602 4.990977 0.000000 10 H 1.090346 2.470217 4.304325 2.489810 0.000000 11 S 4.773694 5.965432 4.931724 4.165029 5.663663 12 C 4.232951 4.631658 2.712891 4.617618 5.321790 13 H 4.927301 5.564479 3.706161 4.921865 6.008982 14 H 4.856688 4.789769 2.495243 5.551918 5.922297 15 C 3.729032 5.329763 4.631020 2.698270 4.621033 16 H 4.059667 5.929474 5.569488 2.459012 4.770475 17 H 4.594684 6.007846 4.936600 3.671613 5.536985 18 O 4.730314 5.397635 3.847480 4.749504 5.737448 19 O 6.003161 7.352080 6.279627 5.006969 6.846517 11 12 13 14 15 11 S 0.000000 12 C 2.950350 0.000000 13 H 3.020513 1.088620 0.000000 14 H 3.673994 1.087899 1.825037 0.000000 15 C 2.200376 2.817925 2.678681 3.889678 0.000000 16 H 2.712275 3.901098 3.714002 4.968571 1.084593 17 H 2.537775 2.695016 2.142405 3.740746 1.087421 18 O 1.521038 1.819988 2.178116 2.259466 2.786005 19 O 1.436945 4.013051 3.732550 4.734771 2.843800 16 17 18 19 16 H 0.000000 17 H 1.780054 0.000000 18 O 3.675136 2.888101 0.000000 19 O 3.004114 2.856178 2.659560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0833675 0.7040394 0.5985283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0218369940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165080922010E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.64D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380328 -0.003010901 0.000938679 2 6 -0.003959311 -0.000282369 0.003168749 3 6 0.001887415 -0.005601266 -0.005610842 4 6 0.003785654 0.001480233 -0.005679062 5 6 -0.002253364 0.001757631 0.002957498 6 6 0.001950641 0.002799603 0.000000297 7 1 -0.000094879 0.000151188 0.000055511 8 1 -0.000233532 -0.000083588 0.000090034 9 1 -0.000053669 0.000109854 0.000046283 10 1 -0.000123123 -0.000028758 -0.000015269 11 16 0.017785692 -0.014678668 0.018879470 12 6 -0.030019830 -0.008607307 -0.024401125 13 1 0.001252758 0.000466046 0.001143709 14 1 -0.001515831 -0.000600237 -0.001740182 15 6 -0.017363447 0.007142404 -0.017784838 16 1 -0.000500936 0.000326874 -0.000944058 17 1 0.001079807 -0.000849143 0.001047182 18 8 0.028271403 0.017132933 0.025395340 19 8 -0.000275774 0.002375469 0.002452623 ------------------------------------------------------------------- Cartesian Forces: Max 0.030019830 RMS 0.009431171 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 = 0.000004888 at pt 27 Maximum DWI gradient std dev = 0.004470019 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.61447 # 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 3.058389 0.262551 -0.569579 2 6 0 2.159745 1.196056 -0.114144 3 6 0 0.936133 0.789862 0.508536 4 6 0 0.644820 -0.595051 0.640983 5 6 0 1.604107 -1.546415 0.154143 6 6 0 2.772192 -1.127355 -0.431521 7 1 0 3.991371 0.562026 -1.041475 8 1 0 2.361371 2.261590 -0.223211 9 1 0 1.381023 -2.606661 0.259439 10 1 0 3.500338 -1.848563 -0.803549 11 16 0 -1.902366 -0.187308 -0.550467 12 6 0 -0.121899 1.728990 0.760658 13 1 0 -0.778847 1.602220 1.620869 14 1 0 0.009965 2.766732 0.457794 15 6 0 -0.661026 -1.011980 1.036899 16 1 0 -0.875920 -2.074869 1.081267 17 1 0 -1.157785 -0.502467 1.860168 18 8 0 -1.320072 1.230527 -0.450959 19 8 0 -3.205393 -0.638622 -0.141016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373468 0.000000 3 C 2.438106 1.431764 0.000000 4 C 2.833066 2.464402 1.421405 0.000000 5 C 2.431269 2.811024 2.455601 1.436084 0.000000 6 C 1.425766 2.423646 2.816122 2.441173 1.372237 7 H 1.087578 2.148672 3.433500 3.920319 3.402066 8 H 2.145218 1.089914 2.175486 3.442932 3.900865 9 H 3.425376 3.899567 3.434581 2.175809 1.088565 10 H 2.169531 3.397377 3.906149 3.436852 2.145730 11 S 4.981148 4.313330 3.183304 2.841472 3.826095 12 C 3.746226 2.501039 1.436997 2.450173 3.751698 13 H 4.617051 3.436650 2.199629 2.795533 4.212322 14 H 4.076678 2.723176 2.183661 3.426103 4.608332 15 C 4.247264 3.762588 2.465101 1.426819 2.489117 16 H 4.864938 4.619872 3.437768 2.167109 2.699881 17 H 4.925956 4.217687 2.807404 2.178156 3.410043 18 O 4.485752 3.496248 2.491039 2.895837 4.077790 19 O 6.342771 5.670226 4.428851 3.929066 4.903314 6 7 8 9 10 6 C 0.000000 7 H 2.170818 0.000000 8 H 3.420105 2.492985 0.000000 9 H 2.145022 4.306607 4.989378 0.000000 10 H 1.090294 2.471570 4.304346 2.489207 0.000000 11 S 4.769626 5.961437 4.927844 4.158108 5.658006 12 C 4.237424 4.639880 2.723654 4.616044 5.325996 13 H 4.926739 5.561030 3.700861 4.922723 6.008088 14 H 4.856407 4.791673 2.499609 5.549098 5.922384 15 C 3.735847 5.333097 4.630229 2.705072 4.626453 16 H 4.061408 5.928724 5.566561 2.460081 4.770260 17 H 4.592062 6.005537 4.936085 3.665448 5.532220 18 O 4.722987 5.385817 3.829879 4.746007 5.730747 19 O 6.004562 7.351584 6.277487 5.006870 6.846147 11 12 13 14 15 11 S 0.000000 12 C 2.925971 0.000000 13 H 3.029752 1.089777 0.000000 14 H 3.660594 1.089047 1.825118 0.000000 15 C 2.177324 2.807113 2.681221 3.881270 0.000000 16 H 2.697969 3.891103 3.717738 4.961312 1.085302 17 H 2.542614 2.694695 2.151875 3.744056 1.088184 18 O 1.535977 1.775415 2.173373 2.225927 2.770722 19 O 1.438476 3.990806 3.743492 4.721603 2.828548 16 17 18 19 16 H 0.000000 17 H 1.777240 0.000000 18 O 3.670236 2.893253 0.000000 19 O 2.997203 2.866352 2.672867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0933604 0.7059009 0.5993216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2574358342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000022 -0.000039 -0.000008 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219728038816E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=5.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.84D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.69D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.73D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458946 -0.003443683 0.001172909 2 6 -0.004395853 -0.000211759 0.003766426 3 6 0.001780813 -0.005625990 -0.006731056 4 6 0.003821062 0.000974622 -0.006701891 5 6 -0.002529579 0.001880591 0.003432495 6 6 0.002317101 0.003129063 0.000057065 7 1 -0.000119210 0.000179792 0.000051346 8 1 -0.000259031 -0.000087419 0.000101448 9 1 -0.000044694 0.000110118 0.000044468 10 1 -0.000144849 -0.000041103 -0.000023114 11 16 0.020712854 -0.017740150 0.021900881 12 6 -0.034609969 -0.010272068 -0.028455854 13 1 0.001448991 0.000592083 0.001155106 14 1 -0.001645649 -0.000658328 -0.001859507 15 6 -0.019650467 0.008200644 -0.020304767 16 1 -0.000618517 0.000376860 -0.001139092 17 1 0.001216403 -0.000971413 0.001100804 18 8 0.032613795 0.020778691 0.029521559 19 8 -0.000352147 0.002829446 0.002910774 ------------------------------------------------------------------- Cartesian Forces: Max 0.034609969 RMS 0.010943386 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 = 0.000006853 at pt 28 Maximum DWI gradient std dev = 0.003729678 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.88360 # 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 3.058641 0.260681 -0.568904 2 6 0 2.157369 1.195972 -0.112057 3 6 0 0.936996 0.786933 0.504766 4 6 0 0.646777 -0.594651 0.637252 5 6 0 1.602738 -1.545432 0.156023 6 6 0 2.773470 -1.125668 -0.431464 7 1 0 3.990566 0.563210 -1.041152 8 1 0 2.359744 2.261079 -0.222551 9 1 0 1.380809 -2.606020 0.259715 10 1 0 3.499418 -1.848866 -0.803707 11 16 0 -1.898066 -0.191019 -0.545936 12 6 0 -0.140762 1.723321 0.744968 13 1 0 -0.770043 1.606098 1.628608 14 1 0 -0.000455 2.762533 0.446061 15 6 0 -0.671678 -1.007543 1.025795 16 1 0 -0.880119 -2.072421 1.073640 17 1 0 -1.150242 -0.508527 1.867317 18 8 0 -1.306729 1.239211 -0.438810 19 8 0 -3.205527 -0.637419 -0.139804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376870 0.000000 3 C 2.435383 1.427268 0.000000 4 C 2.829045 2.459611 1.417941 0.000000 5 C 2.430477 2.809765 2.450462 1.431582 0.000000 6 C 1.422033 2.423142 2.811976 2.438638 1.375483 7 H 1.087670 2.150399 3.429899 3.916454 3.403134 8 H 2.147093 1.089778 2.174007 3.439290 3.899474 9 H 3.423406 3.898257 3.430620 2.174153 1.088509 10 H 2.167857 3.398605 3.901992 3.433216 2.147218 11 S 4.977300 4.307964 3.177726 2.835327 3.818745 12 C 3.755231 2.508784 1.447785 2.450473 3.751186 13 H 4.614978 3.430431 2.201824 2.798832 4.210788 14 H 4.080133 2.724300 2.187522 3.424347 4.605748 15 C 4.250498 3.762139 2.465653 1.435189 2.493751 16 H 4.863656 4.616774 3.435321 2.169250 2.698948 17 H 4.923571 4.214680 2.809150 2.179392 3.403321 18 O 4.475589 3.479743 2.475720 2.887411 4.071002 19 O 6.342753 5.667693 4.427725 3.930126 4.902185 6 7 8 9 10 6 C 0.000000 7 H 2.169183 0.000000 8 H 3.418314 2.492478 0.000000 9 H 2.146782 4.306635 4.987940 0.000000 10 H 1.090220 2.472998 4.304444 2.488503 0.000000 11 S 4.765493 5.957356 4.924055 4.151184 5.652233 12 C 4.241872 4.648006 2.734559 4.614526 5.330087 13 H 4.925741 5.556854 3.694774 4.923613 6.006764 14 H 4.856214 4.793440 2.503805 5.546529 5.922502 15 C 3.742539 5.336295 4.629446 2.711957 4.631731 16 H 4.063298 5.928108 5.563815 2.461504 4.770194 17 H 4.589201 6.002975 4.935409 3.659246 5.527224 18 O 4.716007 5.374116 3.812349 4.743058 5.724370 19 O 6.005985 7.351034 6.275379 5.006944 6.845776 11 12 13 14 15 11 S 0.000000 12 C 2.901595 0.000000 13 H 3.038208 1.091125 0.000000 14 H 3.648077 1.090410 1.824288 0.000000 15 C 2.154316 2.796131 2.684059 3.872997 0.000000 16 H 2.683079 3.881022 3.721774 4.954235 1.086141 17 H 2.546339 2.694413 2.161752 3.747241 1.089128 18 O 1.551359 1.730656 2.167223 2.193139 2.756131 19 O 1.440024 3.968463 3.753962 4.709077 2.813539 16 17 18 19 16 H 0.000000 17 H 1.774444 0.000000 18 O 3.665570 2.897809 0.000000 19 O 2.989849 2.875647 2.686369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1031583 0.7077694 0.6000859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4968636260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.280794995644E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.57D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=4.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.64D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.95D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488276 -0.003583682 0.001428235 2 6 -0.004566264 -0.000114727 0.004149415 3 6 0.001225335 -0.005141336 -0.007635887 4 6 0.003294732 0.000288235 -0.007480633 5 6 -0.002612343 0.001832238 0.003702167 6 6 0.002529893 0.003215177 0.000193206 7 1 -0.000138335 0.000202257 0.000052694 8 1 -0.000270855 -0.000083145 0.000114949 9 1 -0.000024793 0.000098732 0.000046974 10 1 -0.000155734 -0.000051297 -0.000023103 11 16 0.023138676 -0.020031270 0.024303231 12 6 -0.037180908 -0.011523700 -0.031094453 13 1 0.001545295 0.000679252 0.001020678 14 1 -0.001684022 -0.000680397 -0.001879767 15 6 -0.020857685 0.008859355 -0.022024336 16 1 -0.000741273 0.000413990 -0.001327026 17 1 0.001255182 -0.001034208 0.001024206 18 8 0.035039366 0.023298272 0.032172469 19 8 -0.000284543 0.003356253 0.003256980 ------------------------------------------------------------------- Cartesian Forces: Max 0.037180908 RMS 0.011920547 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 = 0.000007616 at pt 19 Maximum DWI gradient std dev = 0.003123675 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.15272 # 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 3.058882 0.258910 -0.568133 2 6 0 2.155092 1.195943 -0.109943 3 6 0 0.937440 0.784498 0.500800 4 6 0 0.648247 -0.594637 0.633386 5 6 0 1.601443 -1.544561 0.157888 6 6 0 2.774748 -1.124083 -0.431323 7 1 0 3.989717 0.564447 -1.040818 8 1 0 2.358165 2.260635 -0.221832 9 1 0 1.380747 -2.605509 0.260013 10 1 0 3.498512 -1.849198 -0.803826 11 16 0 -1.893584 -0.194891 -0.541251 12 6 0 -0.159403 1.717452 0.729170 13 1 0 -0.761346 1.610179 1.634748 14 1 0 -0.010297 2.758506 0.435096 15 6 0 -0.682125 -1.003103 1.014601 16 1 0 -0.884818 -2.069927 1.065343 17 1 0 -1.143115 -0.514496 1.873290 18 8 0 -1.293554 1.248149 -0.426604 19 8 0 -3.205600 -0.636068 -0.138546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380147 0.000000 3 C 2.432977 1.423015 0.000000 4 C 2.825482 2.455463 1.415353 0.000000 5 C 2.429761 2.808670 2.446018 1.427248 0.000000 6 C 1.418492 2.422763 2.808422 2.436375 1.378628 7 H 1.087768 2.152014 3.426573 3.913036 3.404212 8 H 2.148914 1.089645 2.172473 3.436247 3.898247 9 H 3.421528 3.897117 3.427338 2.172457 1.088461 10 H 2.166320 3.399873 3.898396 3.429797 2.148620 11 S 4.973286 4.302584 3.171714 2.828511 3.811249 12 C 3.764000 2.516540 1.457951 2.450965 3.750690 13 H 4.612239 3.423616 2.203057 2.801945 4.209071 14 H 4.083418 2.725358 2.190715 3.422947 4.603362 15 C 4.253569 3.761676 2.466272 1.442934 2.498363 16 H 4.862560 4.613920 3.433230 2.171026 2.698329 17 H 4.920922 4.211530 2.810662 2.180083 3.396504 18 O 4.465683 3.463547 2.460160 2.879242 4.064711 19 O 6.342654 5.665166 4.426234 3.930615 4.901112 6 7 8 9 10 6 C 0.000000 7 H 2.167664 0.000000 8 H 3.416686 2.491937 0.000000 9 H 2.148443 4.306682 4.986670 0.000000 10 H 1.090130 2.474496 4.304629 2.487707 0.000000 11 S 4.761177 5.953100 4.920265 4.144195 5.646271 12 C 4.246211 4.655908 2.745470 4.613043 5.333987 13 H 4.924307 5.552009 3.687998 4.924479 6.005025 14 H 4.856095 4.795031 2.507796 5.544215 5.922635 15 C 3.749040 5.339295 4.628619 2.718925 4.636839 16 H 4.065347 5.927641 5.561252 2.463370 4.770335 17 H 4.586119 6.000175 4.934556 3.653064 5.522054 18 O 4.709415 5.362617 3.795011 4.740677 5.718370 19 O 6.007365 7.350369 6.273221 5.007208 6.845392 11 12 13 14 15 11 S 0.000000 12 C 2.877222 0.000000 13 H 3.045523 1.092663 0.000000 14 H 3.636286 1.092019 1.822606 0.000000 15 C 2.131082 2.784982 2.687024 3.864826 0.000000 16 H 2.667304 3.870849 3.725942 4.947298 1.087094 17 H 2.548599 2.694121 2.171841 3.750229 1.090227 18 O 1.567018 1.685929 2.159510 2.161123 2.742089 19 O 1.441594 3.946049 3.763585 4.697038 2.798640 16 17 18 19 16 H 0.000000 17 H 1.771683 0.000000 18 O 3.660956 2.901562 0.000000 19 O 2.981833 2.883766 2.699847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128865 0.7096730 0.6008373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7443403012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000021 -0.000028 -0.000058 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345146096334E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=8.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.41D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467136 -0.003447024 0.001697917 2 6 -0.004508376 -0.000011884 0.004309963 3 6 0.000327567 -0.004365294 -0.008304017 4 6 0.002337653 -0.000409027 -0.008035293 5 6 -0.002523650 0.001635145 0.003766433 6 6 0.002583300 0.003084222 0.000405793 7 1 -0.000150304 0.000217294 0.000062273 8 1 -0.000269851 -0.000072825 0.000132722 9 1 0.000003210 0.000078375 0.000056354 10 1 -0.000154605 -0.000057528 -0.000013453 11 16 0.025014301 -0.021499170 0.026042070 12 6 -0.037551418 -0.012159083 -0.032057513 13 1 0.001537486 0.000718744 0.000786418 14 1 -0.001628389 -0.000662084 -0.001809277 15 6 -0.021077284 0.009107345 -0.022972963 16 1 -0.000856768 0.000434886 -0.001491215 17 1 0.001202308 -0.001041667 0.000847162 18 8 0.035312425 0.024500989 0.033084997 19 8 -0.000064739 0.003948587 0.003491628 ------------------------------------------------------------------- Cartesian Forces: Max 0.037551418 RMS 0.012315034 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 = 0.000007763 at pt 19 Maximum DWI gradient std dev = 0.002782990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.42185 # 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 3.059099 0.257269 -0.567226 2 6 0 2.152895 1.195963 -0.107806 3 6 0 0.937377 0.782495 0.496568 4 6 0 0.649160 -0.594957 0.629298 5 6 0 1.600229 -1.543818 0.159736 6 6 0 2.776014 -1.122611 -0.431059 7 1 0 3.988826 0.565750 -1.040402 8 1 0 2.356623 2.260261 -0.220991 9 1 0 1.380863 -2.605137 0.260390 10 1 0 3.497646 -1.849548 -0.803856 11 16 0 -1.888811 -0.198959 -0.536310 12 6 0 -0.177669 1.711451 0.713351 13 1 0 -0.752915 1.614369 1.639266 14 1 0 -0.019535 2.754689 0.424812 15 6 0 -0.692455 -0.998639 1.003126 16 1 0 -0.890142 -2.067366 1.056183 17 1 0 -1.136521 -0.520380 1.877979 18 8 0 -1.280697 1.257277 -0.414410 19 8 0 -3.205565 -0.634488 -0.137220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383264 0.000000 3 C 2.430889 1.419051 0.000000 4 C 2.822369 2.451924 1.413527 0.000000 5 C 2.429133 2.807742 2.442244 1.423151 0.000000 6 C 1.415184 2.422510 2.805442 2.434397 1.381638 7 H 1.087864 2.153497 3.423535 3.910053 3.405291 8 H 2.150658 1.089517 2.170931 3.433758 3.897191 9 H 3.419765 3.896147 3.424691 2.170785 1.088417 10 H 2.164947 3.401173 3.895347 3.426632 2.149924 11 S 4.968995 4.297069 3.165032 2.820771 3.803488 12 C 3.772425 2.524193 1.467407 2.451576 3.750225 13 H 4.608881 3.416292 2.203376 2.804812 4.207189 14 H 4.086470 2.726309 2.193258 3.421856 4.601202 15 C 4.256461 3.761178 2.466859 1.450047 2.502983 16 H 4.861676 4.611319 3.431429 2.172480 2.698086 17 H 4.918027 4.208257 2.811909 2.180234 3.389629 18 O 4.456142 3.447799 2.444413 2.871314 4.059004 19 O 6.342409 5.662553 4.424195 3.930396 4.900073 6 7 8 9 10 6 C 0.000000 7 H 2.166281 0.000000 8 H 3.415236 2.491363 0.000000 9 H 2.149985 4.306746 4.985573 0.000000 10 H 1.090031 2.476061 4.304904 2.486827 0.000000 11 S 4.756554 5.948572 4.916390 4.137051 5.640031 12 C 4.250391 4.663471 2.756233 4.611630 5.337656 13 H 4.922464 5.546561 3.680619 4.925296 6.002903 14 H 4.856034 4.796381 2.511503 5.542192 5.922769 15 C 3.755334 5.342070 4.627717 2.726012 4.641786 16 H 4.067574 5.927335 5.558868 2.465755 4.770731 17 H 4.582824 5.997150 4.933528 3.646921 5.516741 18 O 4.703302 5.351444 3.778027 4.738935 5.712845 19 O 6.008652 7.349529 6.270927 5.007681 6.844985 11 12 13 14 15 11 S 0.000000 12 C 2.852950 0.000000 13 H 3.051483 1.094373 0.000000 14 H 3.625187 1.093895 1.820185 0.000000 15 C 2.107277 2.773727 2.690008 3.856778 0.000000 16 H 2.650342 3.860649 3.730147 4.940527 1.088151 17 H 2.549125 2.693849 2.182038 3.753056 1.091465 18 O 1.582809 1.641582 2.150269 2.130039 2.728478 19 O 1.443191 3.923653 3.772102 4.685423 2.783652 16 17 18 19 16 H 0.000000 17 H 1.768960 0.000000 18 O 3.656286 2.904461 0.000000 19 O 2.972966 2.890500 2.713066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1226477 0.7116380 0.6015891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0027533722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000027 -0.000023 -0.000088 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.409551001005E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.72D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401588 -0.003088267 0.001973572 2 6 -0.004279936 0.000079915 0.004267379 3 6 -0.000747635 -0.003510091 -0.008740413 4 6 0.001123006 -0.000991907 -0.008414015 5 6 -0.002310079 0.001328161 0.003649139 6 6 0.002493893 0.002788628 0.000683850 7 1 -0.000154047 0.000224273 0.000081532 8 1 -0.000257736 -0.000058827 0.000156213 9 1 0.000035529 0.000052348 0.000073938 10 1 -0.000141508 -0.000058550 0.000006859 11 16 0.026301987 -0.022208070 0.027080560 12 6 -0.035716228 -0.011996761 -0.031190280 13 1 0.001438921 0.000711402 0.000510890 14 1 -0.001482044 -0.000600914 -0.001658981 15 6 -0.020478709 0.008960236 -0.023214338 16 1 -0.000951570 0.000436295 -0.001616483 17 1 0.001076125 -0.001005792 0.000608172 18 8 0.033357762 0.024349298 0.032109125 19 8 0.000290679 0.004588624 0.003633282 ------------------------------------------------------------------- Cartesian Forces: Max 0.035716228 RMS 0.012126682 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= -0.0011635674 Current lowest Hessian eigenvalue = 0.0002087829 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007726 at pt 29 Maximum DWI gradient std dev = 0.002569040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.69097 # 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 3.059282 0.255780 -0.566130 2 6 0 2.150743 1.196025 -0.105633 3 6 0 0.936734 0.780838 0.491957 4 6 0 0.649443 -0.595560 0.624846 5 6 0 1.599089 -1.543217 0.161572 6 6 0 2.777264 -1.121252 -0.430622 7 1 0 3.987898 0.567137 -1.039815 8 1 0 2.355105 2.259959 -0.219941 9 1 0 1.381186 -2.604917 0.260923 10 1 0 3.496853 -1.849902 -0.803723 11 16 0 -1.883606 -0.203303 -0.530990 12 6 0 -0.195347 1.705460 0.697674 13 1 0 -0.744842 1.618611 1.642244 14 1 0 -0.028072 2.751169 0.415174 15 6 0 -0.702807 -0.994124 0.991121 16 1 0 -0.896226 -2.064731 1.045932 17 1 0 -1.130542 -0.526246 1.881302 18 8 0 -1.268385 1.266547 -0.402357 19 8 0 -3.205368 -0.632573 -0.135786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386204 0.000000 3 C 2.429084 1.415384 0.000000 4 C 2.819668 2.448934 1.412327 0.000000 5 C 2.428602 2.806985 2.439077 1.419332 0.000000 6 C 1.412131 2.422379 2.802972 2.432692 1.384503 7 H 1.087956 2.154840 3.420760 3.907460 3.406367 8 H 2.152312 1.089397 2.169418 3.431754 3.896314 9 H 3.418130 3.895349 3.422609 2.169195 1.088375 10 H 2.163750 3.402500 3.892786 3.423729 2.151130 11 S 4.964286 4.291273 3.157415 2.811790 3.795283 12 C 3.780395 2.531593 1.476093 2.452277 3.749840 13 H 4.604952 3.408528 2.202889 2.807433 4.205181 14 H 4.089215 2.727077 2.195210 3.421050 4.599317 15 C 4.259179 3.760634 2.467336 1.456569 2.507664 16 H 4.861025 4.608975 3.429854 2.173677 2.698270 17 H 4.914887 4.204873 2.812895 2.179870 3.382689 18 O 4.447154 3.432704 2.428633 2.863678 4.054034 19 O 6.341940 5.659735 4.421402 3.929313 4.899030 6 7 8 9 10 6 C 0.000000 7 H 2.165042 0.000000 8 H 3.413970 2.490754 0.000000 9 H 2.151403 4.306831 4.984654 0.000000 10 H 1.089927 2.477689 4.305269 2.485873 0.000000 11 S 4.751465 5.943656 4.912340 4.129618 5.633383 12 C 4.254382 4.670566 2.766639 4.610375 5.341079 13 H 4.920249 5.540565 3.672701 4.926076 6.000442 14 H 4.856020 4.797396 2.514795 5.540529 5.922892 15 C 3.761438 5.344619 4.626722 2.733290 4.646608 16 H 4.070000 5.927203 5.556666 2.468733 4.771427 17 H 4.579299 5.993900 4.932332 3.640780 5.511280 18 O 4.697836 5.340790 3.761625 4.737975 5.707962 19 O 6.009794 7.348445 6.268387 5.008393 6.844544 11 12 13 14 15 11 S 0.000000 12 C 2.828995 0.000000 13 H 3.055994 1.096220 0.000000 14 H 3.614850 1.096036 1.817181 0.000000 15 C 2.082428 2.762495 2.692974 3.848922 0.000000 16 H 2.631828 3.850566 3.734369 4.934009 1.089319 17 H 2.547656 2.693710 2.192333 3.755851 1.092835 18 O 1.598594 1.598163 2.139729 2.100199 2.715197 19 O 1.444823 3.901446 3.779339 4.674235 2.768293 16 17 18 19 16 H 0.000000 17 H 1.766263 0.000000 18 O 3.651501 2.906580 0.000000 19 O 2.963051 2.895660 2.725733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1325291 0.7136940 0.6023531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2739013878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000004 -0.000005 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470865614764E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.63D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.50D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300859 -0.002571263 0.002245377 2 6 -0.003931125 0.000147357 0.004045823 3 6 -0.001831975 -0.002727055 -0.008950090 4 6 -0.000192202 -0.001394836 -0.008663605 5 6 -0.002022326 0.000952503 0.003377934 6 6 0.002285077 0.002383149 0.001015007 7 1 -0.000148711 0.000222749 0.000111263 8 1 -0.000236161 -0.000043192 0.000186239 9 1 0.000068202 0.000023825 0.000100091 10 1 -0.000116904 -0.000053593 0.000038940 11 16 0.026947221 -0.022256152 0.027349407 12 6 -0.031759322 -0.010901536 -0.028416085 13 1 0.001271812 0.000663677 0.000249622 14 1 -0.001252967 -0.000496852 -0.001440323 15 6 -0.019213462 0.008434814 -0.022790966 16 1 -0.001012406 0.000415001 -0.001689852 17 1 0.000898450 -0.000940695 0.000343304 18 8 0.029194710 0.022888008 0.029178958 19 8 0.000751231 0.005254090 0.003708956 ------------------------------------------------------------------- Cartesian Forces: Max 0.031759322 RMS 0.011383013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007631 at pt 29 Maximum DWI gradient std dev = 0.002588194 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 2.96005 # 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 3.059420 0.254461 -0.564763 2 6 0 2.148592 1.196122 -0.103403 3 6 0 0.935419 0.779425 0.486796 4 6 0 0.648993 -0.596411 0.619800 5 6 0 1.598003 -1.542779 0.163410 6 6 0 2.778499 -1.120002 -0.429934 7 1 0 3.986944 0.568633 -1.038922 8 1 0 2.353598 2.259731 -0.218547 9 1 0 1.381757 -2.604869 0.261723 10 1 0 3.496180 -1.850236 -0.803307 11 16 0 -1.877775 -0.208064 -0.525130 12 6 0 -0.212091 1.699727 0.682438 13 1 0 -0.737157 1.622885 1.643851 14 1 0 -0.035714 2.748095 0.406209 15 6 0 -0.713378 -0.989530 0.978253 16 1 0 -0.903229 -2.062036 1.034275 17 1 0 -1.125248 -0.532240 1.883156 18 8 0 -1.256993 1.275924 -0.390676 19 8 0 -3.204934 -0.630161 -0.134172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388951 0.000000 3 C 2.427497 1.412006 0.000000 4 C 2.817327 2.446425 1.411613 0.000000 5 C 2.428177 2.806406 2.436437 1.415813 0.000000 6 C 1.409342 2.422362 2.800921 2.431232 1.387216 7 H 1.088040 2.156032 3.418194 3.905202 3.407447 8 H 2.153870 1.089288 2.167959 3.430168 3.895625 9 H 3.416636 3.894726 3.421012 2.167734 1.088331 10 H 2.162733 3.403845 3.890627 3.421080 2.152243 11 S 4.958970 4.284999 3.148521 2.801112 3.786368 12 C 3.787755 2.538502 1.483918 2.453087 3.749623 13 H 4.600495 3.400378 2.201752 2.809869 4.203106 14 H 4.091558 2.727548 2.196647 3.420550 4.597780 15 C 4.261738 3.760043 2.467643 1.462561 2.512476 16 H 4.860624 4.606899 3.428449 2.174682 2.698925 17 H 4.911482 4.201391 2.813652 2.179018 3.375620 18 O 4.439044 3.418611 2.413118 2.856480 4.050074 19 O 6.341143 5.656545 4.417585 3.927132 4.897921 6 7 8 9 10 6 C 0.000000 7 H 2.163953 0.000000 8 H 3.412891 2.490109 0.000000 9 H 2.152698 4.306947 4.983921 0.000000 10 H 1.089823 2.479373 4.305725 2.484863 0.000000 11 S 4.745691 5.938195 4.908006 4.121694 5.626144 12 C 4.258154 4.677002 2.776354 4.609436 5.344245 13 H 4.917708 5.534062 3.664269 4.926863 5.997691 14 H 4.856038 4.797940 2.517465 5.539344 5.922994 15 C 3.767389 5.346951 4.625621 2.740863 4.651360 16 H 4.072648 5.927256 5.554652 2.472381 4.772460 17 H 4.575488 5.990406 4.930987 3.634544 5.505615 18 O 4.693314 5.330980 3.746181 4.738057 5.704016 19 O 6.010731 7.347025 6.265451 5.009386 6.844067 11 12 13 14 15 11 S 0.000000 12 C 2.805777 0.000000 13 H 3.059062 1.098141 0.000000 14 H 3.605476 1.098402 1.813802 0.000000 15 C 2.055886 2.751526 2.695978 3.841393 0.000000 16 H 2.611263 3.840875 3.738690 4.927922 1.090620 17 H 2.543861 2.693929 2.202827 3.758864 1.094350 18 O 1.614208 1.556599 2.128358 2.072157 2.702177 19 O 1.446501 3.879734 3.785169 4.663537 2.752178 16 17 18 19 16 H 0.000000 17 H 1.763567 0.000000 18 O 3.646589 2.908114 0.000000 19 O 2.951843 2.899016 2.737413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1425988 0.7158785 0.6031410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5582373000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000043 -0.000013 -0.000143 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526192391504E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.24D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.42D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177245 -0.001958410 0.002500366 2 6 -0.003494205 0.000180391 0.003663321 3 6 -0.002776594 -0.002098661 -0.008922277 4 6 -0.001477968 -0.001598945 -0.008814194 5 6 -0.001707192 0.000546369 0.002973355 6 6 0.001979995 0.001915853 0.001387795 7 1 -0.000133064 0.000212000 0.000152035 8 1 -0.000206174 -0.000027528 0.000222832 9 1 0.000097231 -0.000004348 0.000134171 10 1 -0.000081116 -0.000042410 0.000084608 11 16 0.026855545 -0.021720349 0.026717870 12 6 -0.025887098 -0.008826741 -0.023794779 13 1 0.001061594 0.000585070 0.000047463 14 1 -0.000955338 -0.000355060 -0.001165907 15 6 -0.017373956 0.007531324 -0.021690789 16 1 -0.001025433 0.000367092 -0.001698746 17 1 0.000691285 -0.000860061 0.000083476 18 8 0.022977851 0.020235460 0.024370371 19 8 0.001277392 0.005918954 0.003749028 ------------------------------------------------------------------- Cartesian Forces: Max 0.026855545 RMS 0.010150733 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 = 0.000007342 at pt 29 Maximum DWI gradient std dev = 0.002941442 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 3.22906 # 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 3.059494 0.253343 -0.562990 2 6 0 2.146386 1.196246 -0.101093 3 6 0 0.933305 0.778138 0.480832 4 6 0 0.647625 -0.597491 0.613791 5 6 0 1.596939 -1.542540 0.165254 6 6 0 2.779719 -1.118860 -0.428858 7 1 0 3.985997 0.570266 -1.037492 8 1 0 2.352100 2.259583 -0.216585 9 1 0 1.382634 -2.605031 0.262967 10 1 0 3.495723 -1.850513 -0.802380 11 16 0 -1.871040 -0.213460 -0.518528 12 6 0 -0.227290 1.694687 0.668183 13 1 0 -0.729843 1.627209 1.644359 14 1 0 -0.042103 2.745721 0.398059 15 6 0 -0.724386 -0.984870 0.964096 16 1 0 -0.911330 -2.059355 1.020780 17 1 0 -1.120738 -0.538618 1.883367 18 8 0 -1.247187 1.285354 -0.379779 19 8 0 -3.204150 -0.626988 -0.132253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391467 0.000000 3 C 2.426037 1.408906 0.000000 4 C 2.815287 2.444347 1.411257 0.000000 5 C 2.427880 2.806026 2.434245 1.412622 0.000000 6 C 1.406842 2.422448 2.799176 2.429972 1.389764 7 H 1.088118 2.157050 3.415765 3.903219 3.408541 8 H 2.155320 1.089194 2.166575 3.428940 3.895152 9 H 3.415313 3.894299 3.419824 2.166456 1.088284 10 H 2.161900 3.405180 3.888757 3.418665 2.153264 11 S 4.952781 4.277994 3.137888 2.788064 3.776359 12 C 3.794234 2.544518 1.490685 2.454081 3.749718 13 H 4.595539 3.391906 2.200177 2.812255 4.201068 14 H 4.093344 2.727546 2.197647 3.420428 4.596720 15 C 4.264142 3.759418 2.467728 1.468057 2.517478 16 H 4.860488 4.605124 3.427184 2.175552 2.700080 17 H 4.907769 4.197848 2.814257 2.177704 3.368313 18 O 4.432394 3.406163 2.398430 2.850018 4.047605 19 O 6.339854 5.652733 4.412345 3.923470 4.896652 6 7 8 9 10 6 C 0.000000 7 H 2.163028 0.000000 8 H 3.412008 2.489438 0.000000 9 H 2.153874 4.307111 4.983403 0.000000 10 H 1.089724 2.481092 4.306266 2.483830 0.000000 11 S 4.738918 5.931984 4.903266 4.112996 5.618065 12 C 4.261648 4.682461 2.784812 4.609081 5.347133 13 H 4.914891 5.527080 3.655323 4.927743 5.994706 14 H 4.856074 4.797812 2.519191 5.538833 5.923060 15 C 3.773198 5.349067 4.624419 2.748825 4.656082 16 H 4.075515 5.927496 5.552862 2.476754 4.773850 17 H 4.571283 5.986634 4.929536 3.628033 5.499638 18 O 4.690269 5.322608 3.732375 4.739639 5.701531 19 O 6.011372 7.345141 6.261894 5.010732 6.843565 11 12 13 14 15 11 S 0.000000 12 C 2.784101 0.000000 13 H 3.060796 1.100015 0.000000 14 H 3.597485 1.100879 1.810337 0.000000 15 C 2.026836 2.741294 2.699211 3.834477 0.000000 16 H 2.588019 3.832110 3.743333 4.922611 1.092099 17 H 2.537278 2.694916 2.213759 3.762509 1.096035 18 O 1.629383 1.518541 2.116990 2.046933 2.689468 19 O 1.448239 3.859088 3.789452 4.653487 2.734829 16 17 18 19 16 H 0.000000 17 H 1.760838 0.000000 18 O 3.641627 2.909415 0.000000 19 O 2.939079 2.900196 2.747367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1528650 0.7182380 0.6039628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8533437653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573216569455E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.88D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049995 -0.001315360 0.002718684 2 6 -0.002986676 0.000173327 0.003132189 3 6 -0.003456866 -0.001644844 -0.008625073 4 6 -0.002610606 -0.001614885 -0.008867396 5 6 -0.001409059 0.000146584 0.002446272 6 6 0.001604243 0.001429638 0.001788234 7 1 -0.000105086 0.000190699 0.000204093 8 1 -0.000168170 -0.000013188 0.000264239 9 1 0.000118206 -0.000029404 0.000173614 10 1 -0.000034294 -0.000025568 0.000146559 11 16 0.025872058 -0.020616979 0.024969941 12 6 -0.018618937 -0.005913319 -0.017714406 13 1 0.000834795 0.000487660 -0.000066996 14 1 -0.000615886 -0.000190196 -0.000855311 15 6 -0.014986968 0.006223542 -0.019827460 16 1 -0.000974597 0.000287279 -0.001628420 17 1 0.000477831 -0.000776535 -0.000141698 18 8 0.015193458 0.016653921 0.018097352 19 8 0.001816559 0.006547628 0.003785581 ------------------------------------------------------------------- Cartesian Forces: Max 0.025872058 RMS 0.008577514 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 = 0.000006489 at pt 29 Maximum DWI gradient std dev = 0.003661935 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 3.49787 # 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 3.059489 0.252475 -0.560613 2 6 0 2.144089 1.196378 -0.098716 3 6 0 0.930222 0.776863 0.473761 4 6 0 0.645063 -0.598790 0.606288 5 6 0 1.595841 -1.542566 0.167060 6 6 0 2.780908 -1.117839 -0.427169 7 1 0 3.985172 0.572031 -1.035120 8 1 0 2.350649 2.259530 -0.213712 9 1 0 1.383878 -2.605460 0.264924 10 1 0 3.495679 -1.850667 -0.800494 11 16 0 -1.863095 -0.219761 -0.511043 12 6 0 -0.239895 1.691060 0.655833 13 1 0 -0.722880 1.631618 1.644170 14 1 0 -0.046637 2.744442 0.391057 15 6 0 -0.735895 -0.980338 0.948337 16 1 0 -0.920537 -2.056952 1.005077 17 1 0 -1.117171 -0.545774 1.881702 18 8 0 -1.240118 1.294694 -0.370366 19 8 0 -3.202844 -0.622645 -0.129819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393649 0.000000 3 C 2.424601 1.406127 0.000000 4 C 2.813497 2.442690 1.411134 0.000000 5 C 2.427745 2.805891 2.432460 1.409828 0.000000 6 C 1.404698 2.422605 2.797607 2.428843 1.392079 7 H 1.088192 2.157834 3.413414 3.901457 3.409642 8 H 2.156632 1.089121 2.165302 3.428034 3.894953 9 H 3.414232 3.894114 3.418995 2.165434 1.088233 10 H 2.161253 3.406431 3.887057 3.416467 2.154176 11 S 4.945432 4.270010 3.125015 2.771814 3.764821 12 C 3.799369 2.549006 1.496022 2.455406 3.750355 13 H 4.590143 3.383281 2.198456 2.814815 4.199257 14 H 4.094336 2.726840 2.198286 3.420814 4.596340 15 C 4.266345 3.758818 2.467574 1.472964 2.522595 16 H 4.860601 4.603742 3.426093 2.176321 2.701670 17 H 4.903732 4.194396 2.814868 2.175996 3.360658 18 O 4.428209 3.396515 2.385597 2.844827 4.047411 19 O 6.337841 5.647964 4.405129 3.917756 4.895076 6 7 8 9 10 6 C 0.000000 7 H 2.162294 0.000000 8 H 3.411349 2.488780 0.000000 9 H 2.154926 4.307354 4.983159 0.000000 10 H 1.089637 2.482765 4.306870 2.482848 0.000000 11 S 4.730787 5.924847 4.898054 4.103233 5.608930 12 C 4.264746 4.686442 2.791090 4.609722 5.349695 13 H 4.911871 5.519698 3.645898 4.928852 5.991571 14 H 4.856101 4.796752 2.519497 5.539290 5.923076 15 C 3.778733 5.350927 4.623187 2.757084 4.660698 16 H 4.078474 5.927895 5.551407 2.481736 4.775521 17 H 4.566526 5.982578 4.928110 3.620983 5.493205 18 O 4.689583 5.316746 3.721432 4.743432 5.701410 19 O 6.011565 7.342642 6.257416 5.012524 6.843103 11 12 13 14 15 11 S 0.000000 12 C 2.765433 0.000000 13 H 3.061476 1.101642 0.000000 14 H 3.591630 1.103208 1.807200 0.000000 15 C 1.994705 2.732754 2.703084 3.828788 0.000000 16 H 2.561700 3.825290 3.748741 4.918751 1.093806 17 H 2.527433 2.697368 2.225516 3.767438 1.097901 18 O 1.643613 1.486822 2.106990 2.026310 2.677497 19 O 1.450025 3.840514 3.791960 4.644375 2.715917 16 17 18 19 16 H 0.000000 17 H 1.758066 0.000000 18 O 3.636964 2.911056 0.000000 19 O 2.924749 2.898648 2.754331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1631290 0.7208093 0.6048172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1495308191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610865864637E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.12D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047501 -0.000727196 0.002869893 2 6 -0.002430739 0.000129410 0.002476924 3 6 -0.003781092 -0.001327150 -0.008023387 4 6 -0.003430802 -0.001473359 -0.008776279 5 6 -0.001173351 -0.000203656 0.001806849 6 6 0.001200849 0.000970157 0.002187422 7 1 -0.000062612 0.000157462 0.000265900 8 1 -0.000123028 -0.000001805 0.000304010 9 1 0.000125788 -0.000048137 0.000211054 10 1 0.000022449 -0.000005553 0.000226642 11 16 0.023798425 -0.018881901 0.021836630 12 6 -0.011141890 -0.002673525 -0.011233970 13 1 0.000620044 0.000387893 -0.000091941 14 1 -0.000286797 -0.000032892 -0.000547823 15 6 -0.012058439 0.004478744 -0.017066399 16 1 -0.000843196 0.000170758 -0.001463198 17 1 0.000287905 -0.000701872 -0.000297263 18 8 0.007034698 0.012699631 0.011466430 19 8 0.002289289 0.007082991 0.003848505 ------------------------------------------------------------------- Cartesian Forces: Max 0.023798425 RMS 0.006927297 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 = 0.000004975 at pt 33 Maximum DWI gradient std dev = 0.004409491 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26836 NET REACTION COORDINATE UP TO THIS POINT = 3.76623 # 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 3.059417 0.251917 -0.557417 2 6 0 2.141727 1.196490 -0.096396 3 6 0 0.926071 0.775530 0.465417 4 6 0 0.641095 -0.600258 0.596798 5 6 0 1.594631 -1.542939 0.168644 6 6 0 2.782030 -1.116983 -0.424566 7 1 0 3.984747 0.573810 -1.031196 8 1 0 2.349387 2.259580 -0.209556 9 1 0 1.385472 -2.606211 0.267853 10 1 0 3.496406 -1.850612 -0.796893 11 16 0 -1.853887 -0.227073 -0.502936 12 6 0 -0.248706 1.689694 0.646451 13 1 0 -0.716292 1.636141 1.643771 14 1 0 -0.048676 2.744669 0.385624 15 6 0 -0.747360 -0.976598 0.931432 16 1 0 -0.930166 -2.055506 0.987520 17 1 0 -1.114651 -0.554184 1.878193 18 8 0 -1.237218 1.303661 -0.363201 19 8 0 -3.200833 -0.616636 -0.126592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395318 0.000000 3 C 2.423122 1.403802 0.000000 4 C 2.811884 2.441458 1.411122 0.000000 5 C 2.427812 2.806071 2.431120 1.407549 0.000000 6 C 1.403026 2.422776 2.796114 2.427713 1.394006 7 H 1.088263 2.158310 3.411164 3.899847 3.410703 8 H 2.157744 1.089077 2.164214 3.427411 3.895105 9 H 3.413511 3.894243 3.418515 2.164751 1.088180 10 H 2.160772 3.407445 3.885443 3.414463 2.154918 11 S 4.936898 4.261073 3.109838 2.752021 3.751640 12 C 3.802654 2.551322 1.499524 2.457253 3.751814 13 H 4.584461 3.374870 2.196936 2.817824 4.197966 14 H 4.094311 2.725265 2.198638 3.421829 4.596860 15 C 4.268193 3.758400 2.467285 1.476963 2.527352 16 H 4.860844 4.602921 3.425343 2.176987 2.703310 17 H 4.899473 4.191404 2.815781 2.174107 3.352671 18 O 4.427748 3.391156 2.375995 2.841578 4.050353 19 O 6.334881 5.641922 4.395445 3.909472 4.893023 6 7 8 9 10 6 C 0.000000 7 H 2.161784 0.000000 8 H 3.410951 2.488235 0.000000 9 H 2.155833 4.307701 4.983269 0.000000 10 H 1.089574 2.484189 4.307470 2.482066 0.000000 11 S 4.721208 5.916935 4.892549 4.092416 5.598922 12 C 4.267303 4.688477 2.794210 4.611797 5.351904 13 H 4.908764 5.512147 3.636191 4.930326 5.988415 14 H 4.856095 4.794633 2.517987 5.540990 5.923053 15 C 3.783521 5.352430 4.622180 2.764950 4.664821 16 H 4.081080 5.928313 5.550535 2.486640 4.777097 17 H 4.561092 5.978359 4.927021 3.613119 5.486224 18 O 4.692295 5.314867 3.714986 4.750140 5.704798 19 O 6.011138 7.339484 6.251755 5.014797 6.842880 11 12 13 14 15 11 S 0.000000 12 C 2.751671 0.000000 13 H 3.061706 1.102793 0.000000 14 H 3.588813 1.104995 1.804849 0.000000 15 C 1.960511 2.727450 2.708284 3.825427 0.000000 16 H 2.533355 3.821942 3.755618 4.917417 1.095722 17 H 2.514607 2.702228 2.238564 3.774453 1.099860 18 O 1.656187 1.464778 2.099964 2.012430 2.667512 19 O 1.451777 3.825154 3.792379 4.636467 2.696018 16 17 18 19 16 H 0.000000 17 H 1.755363 0.000000 18 O 3.633557 2.913839 0.000000 19 O 2.909900 2.893996 2.756684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1727501 0.7235567 0.6056703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4249021695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.000015 -0.000009 -0.000135 Rot= 1.000000 -0.000053 0.000038 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.639913142051E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068169 -0.000301358 0.002922995 2 6 -0.001889965 0.000068448 0.001772686 3 6 -0.003732412 -0.001062084 -0.007152700 4 6 -0.003734655 -0.001230573 -0.008424370 5 6 -0.001030289 -0.000453361 0.001092742 6 6 0.000854712 0.000587943 0.002521739 7 1 -0.000007282 0.000114146 0.000330862 8 1 -0.000075688 0.000004243 0.000327120 9 1 0.000115145 -0.000057066 0.000230416 10 1 0.000083868 0.000011917 0.000319158 11 16 0.020570785 -0.016444348 0.017270986 12 6 -0.005320625 -0.000042989 -0.006093207 13 1 0.000446908 0.000306079 -0.000064413 14 1 -0.000046334 0.000075408 -0.000310207 15 6 -0.008731115 0.002369792 -0.013423837 16 1 -0.000629926 0.000024492 -0.001203778 17 1 0.000159175 -0.000643799 -0.000345905 18 8 0.000450310 0.009227890 0.006285843 19 8 0.002585557 0.007445217 0.003943870 ------------------------------------------------------------------- Cartesian Forces: Max 0.020570785 RMS 0.005466026 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 = 0.000003043 at pt 33 Maximum DWI gradient std dev = 0.004180397 at pt 35 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 = 0.26794 NET REACTION COORDINATE UP TO THIS POINT = 4.03417 # 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 3.059374 0.251641 -0.553268 2 6 0 2.139370 1.196558 -0.094358 3 6 0 0.920964 0.774189 0.455939 4 6 0 0.635945 -0.601794 0.585287 5 6 0 1.593228 -1.543697 0.169669 6 6 0 2.783105 -1.116346 -0.420817 7 1 0 3.985171 0.575355 -1.025054 8 1 0 2.348502 2.259707 -0.204068 9 1 0 1.387209 -2.607266 0.271670 10 1 0 3.498363 -1.850317 -0.790687 11 16 0 -1.843912 -0.235081 -0.495131 12 6 0 -0.253757 1.690768 0.639999 13 1 0 -0.710039 1.640869 1.643448 14 1 0 -0.048378 2.746386 0.381554 15 6 0 -0.757443 -0.974829 0.915084 16 1 0 -0.938536 -2.056089 0.969713 17 1 0 -1.112785 -0.564292 1.873684 18 8 0 -1.239045 1.312096 -0.358141 19 8 0 -3.198056 -0.608581 -0.122307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396379 0.000000 3 C 2.421643 1.402048 0.000000 4 C 2.810279 2.440549 1.411133 0.000000 5 C 2.428057 2.806596 2.430326 1.405813 0.000000 6 C 1.401875 2.422910 2.794708 2.426377 1.395389 7 H 1.088335 2.158487 3.409141 3.898229 3.411618 8 H 2.158613 1.089063 2.163387 3.426970 3.895639 9 H 3.413211 3.894715 3.418417 2.164410 1.088130 10 H 2.160395 3.408105 3.883953 3.412557 2.155421 11 S 4.927727 4.251676 3.093170 2.729738 3.737427 12 C 3.804183 2.551584 1.501321 2.459757 3.754241 13 H 4.578645 3.366974 2.195787 2.821509 4.197442 14 H 4.093381 2.722995 2.198800 3.423465 4.598323 15 C 4.269470 3.758381 2.467170 1.479679 2.530792 16 H 4.860903 4.602768 3.425227 2.177556 2.704154 17 H 4.895176 4.189308 2.817386 2.172425 3.344459 18 O 4.431597 3.390667 2.370171 2.840531 4.056588 19 O 6.330967 5.634486 4.383235 3.898756 4.890408 6 7 8 9 10 6 C 0.000000 7 H 2.161461 0.000000 8 H 3.410805 2.487920 0.000000 9 H 2.156596 4.308129 4.983758 0.000000 10 H 1.089546 2.485115 4.307969 2.481641 0.000000 11 S 4.710779 5.908962 4.887231 4.081102 5.588939 12 C 4.269397 4.688822 2.794261 4.615359 5.353928 13 H 4.905658 5.504654 3.626423 4.932229 5.985318 14 H 4.856109 4.791810 2.514925 5.543878 5.923107 15 C 3.786838 5.353465 4.621863 2.770987 4.667763 16 H 4.082561 5.928447 5.550539 2.490011 4.777805 17 H 4.554938 5.974163 4.926717 3.604187 5.478632 18 O 4.698824 5.317894 3.713786 4.759756 5.712354 19 O 6.010094 7.335898 6.244844 5.017432 6.843294 11 12 13 14 15 11 S 0.000000 12 C 2.743357 0.000000 13 H 3.062414 1.103445 0.000000 14 H 3.589104 1.106031 1.803424 0.000000 15 C 1.927783 2.726679 2.715629 3.825555 0.000000 16 H 2.506301 3.823163 3.764788 4.919561 1.097681 17 H 2.500843 2.710204 2.253431 3.784178 1.101691 18 O 1.666850 1.452746 2.096258 2.005499 2.661403 19 O 1.453344 3.812744 3.790534 4.629271 2.677108 16 17 18 19 16 H 0.000000 17 H 1.752993 0.000000 18 O 3.632929 2.918530 0.000000 19 O 2.897105 2.886919 2.753605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1808675 0.7263453 0.6064560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6558544426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000042 -0.000032 -0.000061 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662280198137E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.16D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.19D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016294 -0.000094641 0.002883764 2 6 -0.001457408 0.000018460 0.001132947 3 6 -0.003411689 -0.000789234 -0.006176968 4 6 -0.003422882 -0.000968912 -0.007670357 5 6 -0.000939509 -0.000576692 0.000385008 6 6 0.000673334 0.000308101 0.002706702 7 1 0.000050630 0.000070022 0.000387837 8 1 -0.000037315 0.000003343 0.000314971 9 1 0.000087547 -0.000055468 0.000212040 10 1 0.000139723 0.000021095 0.000403774 11 16 0.016549402 -0.013436512 0.011908773 12 6 -0.002246845 0.001288776 -0.003329623 13 1 0.000330853 0.000252383 -0.000039862 14 1 0.000058303 0.000117292 -0.000193970 15 6 -0.005433006 0.000226708 -0.009379429 16 1 -0.000374087 -0.000118807 -0.000893702 17 1 0.000112827 -0.000598554 -0.000287665 18 8 -0.003321466 0.006754758 0.003618963 19 8 0.002625293 0.007577883 0.004016798 ------------------------------------------------------------------- Cartesian Forces: Max 0.016549402 RMS 0.004244290 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 = 0.000001759 at pt 33 Maximum DWI gradient std dev = 0.003470701 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 = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.30222 # 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 3.059567 0.251500 -0.548048 2 6 0 2.136997 1.196576 -0.092799 3 6 0 0.915106 0.772955 0.445487 4 6 0 0.630323 -0.603339 0.572279 5 6 0 1.591633 -1.544809 0.169766 6 6 0 2.784366 -1.115953 -0.415833 7 1 0 3.986902 0.576496 -1.016084 8 1 0 2.348010 2.259836 -0.197757 9 1 0 1.388752 -2.608554 0.275677 10 1 0 3.501994 -1.849863 -0.781216 11 16 0 -1.833916 -0.243229 -0.488724 12 6 0 -0.256691 1.693468 0.635005 13 1 0 -0.703861 1.646004 1.643073 14 1 0 -0.046983 2.749010 0.377579 15 6 0 -0.764801 -0.976118 0.901225 16 1 0 -0.943848 -2.059597 0.953508 17 1 0 -1.110555 -0.576453 1.869568 18 8 0 -1.244923 1.320123 -0.353909 19 8 0 -3.194626 -0.598191 -0.116757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396981 0.000000 3 C 2.420277 1.400794 0.000000 4 C 2.808399 2.439690 1.411156 0.000000 5 C 2.428335 2.807411 2.430173 1.404457 0.000000 6 C 1.401122 2.423062 2.793561 2.424673 1.396229 7 H 1.088408 2.158496 3.407450 3.896348 3.412256 8 H 2.159266 1.089065 2.162820 3.426539 3.896473 9 H 3.413217 3.895467 3.418740 2.164273 1.088086 10 H 2.160054 3.408508 3.882778 3.410611 2.155668 11 S 4.918785 4.242399 3.076118 2.707006 3.723185 12 C 3.804793 2.550753 1.502121 2.462935 3.757551 13 H 4.572641 3.359422 2.194876 2.825985 4.197763 14 H 4.092065 2.720492 2.198867 3.425623 4.600558 15 C 4.270038 3.758872 2.467598 1.481061 2.532039 16 H 4.860367 4.603154 3.425952 2.178081 2.703316 17 H 4.890837 4.188211 2.819967 2.171253 3.335995 18 O 4.439401 3.394234 2.367309 2.841492 4.065479 19 O 6.326366 5.625652 4.368758 3.886519 4.887377 6 7 8 9 10 6 C 0.000000 7 H 2.161198 0.000000 8 H 3.410853 2.487823 0.000000 9 H 2.157263 4.308547 4.984530 0.000000 10 H 1.089550 2.485461 4.308332 2.481618 0.000000 11 S 4.700584 5.901862 4.882469 4.069971 5.580212 12 C 4.271432 4.688475 2.792620 4.619956 5.356173 13 H 4.902574 5.497111 3.616540 4.934579 5.982264 14 H 4.856334 4.788981 2.511233 5.547541 5.923485 15 C 3.788242 5.354005 4.622635 2.773797 4.669002 16 H 4.082295 5.927948 5.551507 2.490347 4.776899 17 H 4.548025 5.969954 4.927478 3.593948 5.470269 18 O 4.708872 5.325735 3.717070 4.771492 5.724039 19 O 6.008815 7.332327 6.236640 5.020251 6.844918 11 12 13 14 15 11 S 0.000000 12 C 2.738832 0.000000 13 H 3.064439 1.103819 0.000000 14 H 3.591254 1.106532 1.802661 0.000000 15 C 1.900550 2.730520 2.725725 3.829628 0.000000 16 H 2.484240 3.828724 3.776847 4.925318 1.099417 17 H 2.489143 2.721355 2.270686 3.796830 1.103163 18 O 1.676055 1.447045 2.094489 2.002961 2.660565 19 O 1.454609 3.801093 3.786465 4.621231 2.661421 16 17 18 19 16 H 0.000000 17 H 1.751192 0.000000 18 O 3.636275 2.925561 0.000000 19 O 2.889148 2.879116 2.745453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871117 0.7290152 0.6071090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8339830061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000124 -0.000077 0.000033 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679651851195E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189515 -0.000044187 0.002798534 2 6 -0.001163807 -0.000014903 0.000609966 3 6 -0.002958755 -0.000539297 -0.005255080 4 6 -0.002658500 -0.000764013 -0.006488096 5 6 -0.000790306 -0.000598497 -0.000224747 6 6 0.000704625 0.000112754 0.002698114 7 1 0.000098093 0.000037587 0.000428161 8 1 -0.000018602 -0.000002358 0.000260685 9 1 0.000053476 -0.000048130 0.000150032 10 1 0.000181119 0.000023333 0.000453891 11 16 0.012416911 -0.010269527 0.006930586 12 6 -0.001193816 0.001514918 -0.002305455 13 1 0.000259946 0.000215262 -0.000038035 14 1 0.000058839 0.000109266 -0.000177927 15 6 -0.002702334 -0.001454455 -0.005767543 16 1 -0.000142767 -0.000217041 -0.000604336 17 1 0.000123416 -0.000550087 -0.000183353 18 8 -0.004876821 0.005013050 0.002743925 19 8 0.002419768 0.007476325 0.003970677 ------------------------------------------------------------------- Cartesian Forces: Max 0.012416911 RMS 0.003243500 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 = 0.000001018 at pt 33 Maximum DWI gradient std dev = 0.003492296 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 = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.57031 # 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 3.060285 0.251366 -0.541647 2 6 0 2.134545 1.196530 -0.091908 3 6 0 0.908783 0.771870 0.434264 4 6 0 0.625164 -0.604932 0.558873 5 6 0 1.590100 -1.546203 0.168682 6 6 0 2.786254 -1.115819 -0.409748 7 1 0 3.990257 0.577317 -1.003932 8 1 0 2.347601 2.259880 -0.191750 9 1 0 1.389860 -2.610004 0.278609 10 1 0 3.507601 -1.849342 -0.768582 11 16 0 -1.824656 -0.250912 -0.484388 12 6 0 -0.259126 1.696658 0.630074 13 1 0 -0.697567 1.651513 1.642392 14 1 0 -0.045916 2.751717 0.372280 15 6 0 -0.768793 -0.980707 0.890869 16 1 0 -0.945240 -2.066064 0.939991 17 1 0 -1.107139 -0.590447 1.866750 18 8 0 -1.253950 1.327609 -0.349375 19 8 0 -3.190838 -0.585405 -0.109952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397353 0.000000 3 C 2.419151 1.399888 0.000000 4 C 2.806101 2.438650 1.411224 0.000000 5 C 2.428428 2.808364 2.430677 1.403332 0.000000 6 C 1.400602 2.423367 2.792960 2.422714 1.396637 7 H 1.088485 2.158444 3.406133 3.894088 3.412493 8 H 2.159739 1.089071 2.162468 3.425985 3.897433 9 H 3.413294 3.896349 3.419464 2.164167 1.088050 10 H 2.159760 3.408886 3.882197 3.408685 2.155729 11 S 4.911029 4.233722 3.059688 2.686139 3.710100 12 C 3.805298 2.549715 1.502526 2.466649 3.761471 13 H 4.566387 3.351964 2.194015 2.831108 4.198884 14 H 4.090905 2.718178 2.198883 3.428157 4.603272 15 C 4.269888 3.759732 2.468659 1.481399 2.530952 16 H 4.859009 4.603739 3.427394 2.178607 2.700579 17 H 4.886353 4.187856 2.823448 2.170628 3.327462 18 O 4.450605 3.400789 2.366505 2.844416 4.076248 19 O 6.321636 5.615631 4.352614 3.874220 4.884479 6 7 8 9 10 6 C 0.000000 7 H 2.160877 0.000000 8 H 3.411053 2.487765 0.000000 9 H 2.157855 4.308827 4.985406 0.000000 10 H 1.089568 2.485361 4.308600 2.481943 0.000000 11 S 4.691921 5.896533 4.878263 4.059629 5.573931 12 C 4.273827 4.688300 2.790635 4.624934 5.358973 13 H 4.899634 5.489319 3.606555 4.937386 5.979316 14 H 4.857015 4.786718 2.507780 5.551421 5.924424 15 C 3.787904 5.354089 4.624433 2.772950 4.668603 16 H 4.080295 5.926671 5.553146 2.487165 4.774305 17 H 4.540591 5.965562 4.929200 3.582709 5.461283 18 O 4.721995 5.337892 3.723593 4.784233 5.739436 19 O 6.008065 7.329341 6.227089 5.023223 6.848388 11 12 13 14 15 11 S 0.000000 12 C 2.736044 0.000000 13 H 3.068020 1.104109 0.000000 14 H 3.593547 1.106827 1.802299 0.000000 15 C 1.881164 2.737893 2.738328 3.836988 0.000000 16 H 2.469212 3.837301 3.791449 4.933771 1.100703 17 H 2.481525 2.734838 2.290080 3.811783 1.104140 18 O 1.683943 1.444019 2.093230 2.002053 2.664940 19 O 1.455521 3.788190 3.780332 4.610798 2.650322 16 17 18 19 16 H 0.000000 17 H 1.750012 0.000000 18 O 3.643458 2.934571 0.000000 19 O 2.887463 2.872138 2.732852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917908 0.7313663 0.6075585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9601905703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000211 -0.000131 0.000109 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693361143873E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.63D-09 Max=6.06D-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 0.000413388 -0.000038348 0.002698310 2 6 -0.000967539 -0.000048628 0.000191782 3 6 -0.002463792 -0.000385171 -0.004431197 4 6 -0.001770586 -0.000651176 -0.005087393 5 6 -0.000515682 -0.000562869 -0.000653322 6 6 0.000896456 -0.000010928 0.002525046 7 1 0.000128331 0.000023182 0.000448235 8 1 -0.000021546 -0.000007816 0.000176097 9 1 0.000028088 -0.000042239 0.000062936 10 1 0.000204239 0.000025167 0.000455519 11 16 0.008813712 -0.007471152 0.003362838 12 6 -0.000967296 0.001200047 -0.001984769 13 1 0.000213412 0.000178504 -0.000047757 14 1 0.000018898 0.000075766 -0.000198940 15 6 -0.000901767 -0.002318180 -0.003284933 16 1 0.000011089 -0.000250193 -0.000393271 17 1 0.000140410 -0.000483299 -0.000099759 18 8 -0.005296443 0.003615739 0.002507476 19 8 0.002036629 0.007151595 0.003753105 ------------------------------------------------------------------- Cartesian Forces: Max 0.008813712 RMS 0.002505845 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 = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003279916 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 = 0.26812 NET REACTION COORDINATE UP TO THIS POINT = 4.83844 # 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 3.061826 0.251246 -0.534102 2 6 0 2.132016 1.196375 -0.091862 3 6 0 0.902414 0.770810 0.422702 4 6 0 0.621189 -0.606694 0.546289 5 6 0 1.589111 -1.547774 0.166466 6 6 0 2.789214 -1.115892 -0.402905 7 1 0 3.995300 0.578146 -0.988788 8 1 0 2.346734 2.259791 -0.187419 9 1 0 1.390658 -2.611585 0.279296 10 1 0 3.515157 -1.848731 -0.753822 11 16 0 -1.816719 -0.257704 -0.482001 12 6 0 -0.261784 1.699419 0.624644 13 1 0 -0.691189 1.656962 1.641255 14 1 0 -0.045962 2.753784 0.365096 15 6 0 -0.769859 -0.987637 0.883504 16 1 0 -0.943335 -2.074442 0.928979 17 1 0 -1.102606 -0.605236 1.865021 18 8 0 -1.265269 1.334089 -0.344211 19 8 0 -3.187160 -0.570626 -0.102213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397637 0.000000 3 C 2.418362 1.399215 0.000000 4 C 2.803572 2.437395 1.411339 0.000000 5 C 2.428201 2.809241 2.431674 1.402416 0.000000 6 C 1.400213 2.423888 2.793077 2.420865 1.396765 7 H 1.088566 2.158358 3.405196 3.891649 3.412315 8 H 2.160045 1.089076 2.162260 3.425283 3.898304 9 H 3.413242 3.897170 3.420460 2.164014 1.088030 10 H 2.159559 3.409391 3.882349 3.407052 2.155727 11 S 4.905298 4.225999 3.044670 2.668814 3.699253 12 C 3.806085 2.548865 1.502816 2.470615 3.765635 13 H 4.559971 3.344596 2.193105 2.836445 4.200607 14 H 4.090183 2.716233 2.198845 3.430850 4.606117 15 C 4.269220 3.760602 2.470014 1.481163 2.528366 16 H 4.857031 4.604145 3.429077 2.179099 2.696681 17 H 4.881787 4.187836 2.827347 2.170374 3.319459 18 O 4.464567 3.409427 2.367339 2.849272 4.088204 19 O 6.317580 5.605001 4.335851 3.863337 4.882598 6 7 8 9 10 6 C 0.000000 7 H 2.160478 0.000000 8 H 3.411371 2.487548 0.000000 9 H 2.158346 4.308896 4.986202 0.000000 10 H 1.089583 2.485051 4.308826 2.482494 0.000000 11 S 4.685868 5.893644 4.874310 4.050629 5.570832 12 C 4.276730 4.688623 2.788876 4.629750 5.362353 13 H 4.896990 5.481254 3.596724 4.940598 5.976590 14 H 4.858234 4.785206 2.504854 5.555036 5.925934 15 C 3.786594 5.353867 4.626641 2.769496 4.667299 16 H 4.077334 5.924877 5.554860 2.481559 4.770841 17 H 4.533268 5.960978 4.931412 3.571600 5.452372 18 O 4.737582 5.353552 3.732033 4.796984 5.757657 19 O 6.008724 7.327579 6.216309 5.026676 6.854138 11 12 13 14 15 11 S 0.000000 12 C 2.733645 0.000000 13 H 3.072617 1.104395 0.000000 14 H 3.594747 1.107081 1.802198 0.000000 15 C 1.869043 2.746892 2.752140 3.845907 0.000000 16 H 2.460529 3.846968 3.807137 4.943178 1.101503 17 H 2.477750 2.748991 2.310167 3.827438 1.104684 18 O 1.690233 1.441918 2.091863 2.001339 2.672663 19 O 1.456113 3.773493 3.772492 4.597521 2.643648 16 17 18 19 16 H 0.000000 17 H 1.749317 0.000000 18 O 3.652772 2.944172 0.000000 19 O 2.891292 2.866456 2.716646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958248 0.7331963 0.6077383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0419613079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000277 -0.000171 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704516243773E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-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 0.000642557 -0.000008210 0.002575356 2 6 -0.000813509 -0.000090282 -0.000129255 3 6 -0.001978534 -0.000343234 -0.003698999 4 6 -0.001028817 -0.000613747 -0.003812511 5 6 -0.000164637 -0.000502759 -0.000864072 6 6 0.001132793 -0.000057455 0.002274700 7 1 0.000142300 0.000023365 0.000447773 8 1 -0.000037105 -0.000009616 0.000085828 9 1 0.000020889 -0.000040057 -0.000016375 10 1 0.000211522 0.000029416 0.000419853 11 16 0.005991371 -0.005349027 0.001397649 12 6 -0.000907386 0.000757347 -0.001824132 13 1 0.000179125 0.000138601 -0.000058679 14 1 -0.000017339 0.000037532 -0.000212365 15 6 0.000012386 -0.002436531 -0.001991200 16 1 0.000080693 -0.000234054 -0.000270917 17 1 0.000138149 -0.000402136 -0.000059822 18 8 -0.005161922 0.002470867 0.002330956 19 8 0.001557463 0.006629977 0.003406211 ------------------------------------------------------------------- Cartesian Forces: Max 0.006629977 RMS 0.001995769 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 = 0.000000161 at pt 33 Maximum DWI gradient std dev = 0.003173590 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 = 0.26843 NET REACTION COORDINATE UP TO THIS POINT = 5.10687 # 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 3.064402 0.251266 -0.525545 2 6 0 2.129479 1.196072 -0.092716 3 6 0 0.896369 0.769559 0.411174 4 6 0 0.618576 -0.608757 0.534998 5 6 0 1.589092 -1.549434 0.163438 6 6 0 2.793506 -1.116016 -0.395564 7 1 0 4.001913 0.579357 -0.971169 8 1 0 2.344973 2.259583 -0.185592 9 1 0 1.391653 -2.613305 0.277468 10 1 0 3.524453 -1.847896 -0.738001 11 16 0 -1.810381 -0.263542 -0.480886 12 6 0 -0.264711 1.701285 0.618670 13 1 0 -0.684774 1.661887 1.639626 14 1 0 -0.047105 2.754845 0.356294 15 6 0 -0.769066 -0.995563 0.877695 16 1 0 -0.939552 -2.083454 0.919371 17 1 0 -1.097491 -0.619788 1.863551 18 8 0 -1.278031 1.339276 -0.338566 19 8 0 -3.184053 -0.554458 -0.093895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397884 0.000000 3 C 2.417941 1.398707 0.000000 4 C 2.801153 2.436034 1.411473 0.000000 5 C 2.427706 2.809881 2.432892 1.401724 0.000000 6 C 1.399907 2.424541 2.793805 2.419417 1.396764 7 H 1.088647 2.158246 3.404623 3.889361 3.411861 8 H 2.160204 1.089091 2.162118 3.424481 3.898947 9 H 3.413017 3.897791 3.421542 2.163835 1.088029 10 H 2.159459 3.409997 3.883104 3.405894 2.155759 11 S 4.902095 4.219437 3.031429 2.655376 3.691217 12 C 3.807200 2.548226 1.503087 2.474568 3.769746 13 H 4.553475 3.337366 2.192112 2.841609 4.202638 14 H 4.089868 2.714572 2.198753 3.433494 4.608812 15 C 4.268388 3.761186 2.471228 1.480746 2.525439 16 H 4.854930 4.604190 3.430533 2.179504 2.692703 17 H 4.877281 4.187800 2.831106 2.170267 3.312454 18 O 4.480564 3.419368 2.369536 2.855707 4.100859 19 O 6.314958 5.594459 4.319485 3.854664 4.882530 6 7 8 9 10 6 C 0.000000 7 H 2.160060 0.000000 8 H 3.411735 2.487115 0.000000 9 H 2.158712 4.308786 4.986810 0.000000 10 H 1.089585 2.484732 4.309026 2.483116 0.000000 11 S 4.682923 5.893524 4.870352 4.043452 5.571063 12 C 4.280016 4.689391 2.787290 4.634182 5.366097 13 H 4.894606 5.472947 3.587203 4.944116 5.974050 14 H 4.859827 4.784292 2.502192 5.558171 5.927793 15 C 3.785184 5.353588 4.628584 2.765152 4.665967 16 H 4.074397 5.923072 5.556170 2.475338 4.767569 17 H 4.526555 5.956300 4.933591 3.561686 5.444143 18 O 4.754905 5.371729 3.741193 4.809325 5.777670 19 O 6.011452 7.327568 6.204624 5.031286 6.862354 11 12 13 14 15 11 S 0.000000 12 C 2.731056 0.000000 13 H 3.077473 1.104697 0.000000 14 H 3.594533 1.107331 1.802254 0.000000 15 C 1.861702 2.755803 2.765805 3.854691 0.000000 16 H 2.455838 3.856174 3.822468 4.952035 1.101958 17 H 2.476188 2.762359 2.329488 3.842301 1.104980 18 O 1.694898 1.440198 2.090281 2.000460 2.681382 19 O 1.456492 3.757484 3.763466 4.581986 2.640213 16 17 18 19 16 H 0.000000 17 H 1.748926 0.000000 18 O 3.662247 2.952938 0.000000 19 O 2.898675 2.861748 2.697964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002568 0.7343971 0.6076062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0907737532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713821447036E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.28D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830936 0.000054807 0.002411529 2 6 -0.000665057 -0.000126505 -0.000346611 3 6 -0.001534662 -0.000365393 -0.003067112 4 6 -0.000515306 -0.000610449 -0.002865875 5 6 0.000170743 -0.000432855 -0.000894004 6 6 0.001321576 -0.000036647 0.002029316 7 1 0.000143732 0.000030249 0.000429317 8 1 -0.000052450 -0.000008857 0.000012201 9 1 0.000029615 -0.000038028 -0.000066377 10 1 0.000209025 0.000034895 0.000371394 11 16 0.003812876 -0.003845803 0.000528770 12 6 -0.000815598 0.000371301 -0.001666066 13 1 0.000152890 0.000100561 -0.000066377 14 1 -0.000035910 0.000005823 -0.000207546 15 6 0.000365020 -0.002168588 -0.001449506 16 1 0.000095886 -0.000197871 -0.000209111 17 1 0.000123578 -0.000323243 -0.000050011 18 8 -0.004690766 0.001599004 0.002091698 19 8 0.001053872 0.005957598 0.003014371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957598 RMS 0.001623083 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 = 0.000000084 at pt 27 Maximum DWI gradient std dev = 0.003630402 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 = 0.26869 NET REACTION COORDINATE UP TO THIS POINT = 5.37556 # 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 3.068103 0.251573 -0.516143 2 6 0 2.127057 1.195629 -0.094386 3 6 0 0.890874 0.767953 0.399818 4 6 0 0.617141 -0.611206 0.524725 5 6 0 1.590277 -1.551114 0.159985 6 6 0 2.799213 -1.115999 -0.387757 7 1 0 4.009910 0.581206 -0.951633 8 1 0 2.342250 2.259315 -0.186306 9 1 0 1.393447 -2.615147 0.273674 10 1 0 3.535346 -1.846678 -0.721521 11 16 0 -1.805806 -0.268531 -0.480402 12 6 0 -0.267677 1.702146 0.612269 13 1 0 -0.678252 1.666023 1.637536 14 1 0 -0.048927 2.754852 0.346415 15 6 0 -0.767318 -1.003627 0.872210 16 1 0 -0.935039 -2.092352 0.910071 17 1 0 -1.092110 -0.633658 1.861681 18 8 0 -1.291412 1.343172 -0.332692 19 8 0 -3.181887 -0.537471 -0.085185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398101 0.000000 3 C 2.417842 1.398318 0.000000 4 C 2.799109 2.434707 1.411599 0.000000 5 C 2.427097 2.810237 2.434082 1.401234 0.000000 6 C 1.399656 2.425177 2.794871 2.418445 1.396736 7 H 1.088719 2.158129 3.404362 3.887462 3.411320 8 H 2.160251 1.089121 2.161988 3.423662 3.899327 9 H 3.412677 3.898162 3.422551 2.163667 1.088041 10 H 2.159433 3.410602 3.884189 3.405207 2.155853 11 S 4.901711 4.214284 3.020128 2.645445 3.686258 12 C 3.808530 2.547680 1.503361 2.478340 3.773626 13 H 4.546887 3.330253 2.191035 2.846431 4.204682 14 H 4.089778 2.713003 2.198600 3.435955 4.611191 15 C 4.267729 3.761442 2.472095 1.480360 2.522947 16 H 4.853166 4.603932 3.431569 2.179804 2.689385 17 H 4.872890 4.187544 2.834393 2.170137 3.306463 18 O 4.497845 3.429940 2.372724 2.863098 4.113849 19 O 6.314324 5.584676 4.304270 3.848381 4.884785 6 7 8 9 10 6 C 0.000000 7 H 2.159687 0.000000 8 H 3.412058 2.486537 0.000000 9 H 2.158961 4.308587 4.987202 0.000000 10 H 1.089579 2.484508 4.309189 2.483684 0.000000 11 S 4.683266 5.896326 4.866504 4.038621 5.574638 12 C 4.283434 4.690421 2.785655 4.638211 5.369928 13 H 4.892261 5.464384 3.577964 4.947775 5.971484 14 H 4.861521 4.783704 2.499415 5.560811 5.929719 15 C 3.784216 5.353504 4.629974 2.761186 4.665150 16 H 4.072132 5.921687 5.556948 2.469852 4.765164 17 H 4.520511 5.951574 4.935420 3.553317 5.436699 18 O 4.773234 5.391446 3.750233 4.821249 5.798613 19 O 6.016627 7.329673 6.192602 5.037777 6.873147 11 12 13 14 15 11 S 0.000000 12 C 2.728249 0.000000 13 H 3.082133 1.105011 0.000000 14 H 3.593201 1.107573 1.802385 0.000000 15 C 1.856982 2.763769 2.778613 3.862475 0.000000 16 H 2.453156 3.864230 3.836734 4.959666 1.102218 17 H 2.475487 2.774293 2.347350 3.855679 1.105179 18 O 1.698236 1.438696 2.088539 1.999448 2.689596 19 O 1.456751 3.740982 3.753844 4.565206 2.638948 16 17 18 19 16 H 0.000000 17 H 1.748720 0.000000 18 O 3.670734 2.960211 0.000000 19 O 2.908008 2.857745 2.678054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057388 0.7349314 0.6071308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1144186809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000354 -0.000194 0.000074 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721658386725E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950243 0.000131933 0.002204493 2 6 -0.000508173 -0.000143374 -0.000461719 3 6 -0.001148404 -0.000399475 -0.002547240 4 6 -0.000198500 -0.000607725 -0.002245688 5 6 0.000436438 -0.000358789 -0.000813106 6 6 0.001430212 0.000021674 0.001826896 7 1 0.000135926 0.000037756 0.000397075 8 1 -0.000059658 -0.000007866 -0.000034566 9 1 0.000045993 -0.000033867 -0.000085628 10 1 0.000201081 0.000040564 0.000327836 11 16 0.002083152 -0.002761697 0.000219468 12 6 -0.000670599 0.000091738 -0.001486801 13 1 0.000133030 0.000068136 -0.000069759 14 1 -0.000039327 -0.000015973 -0.000189296 15 6 0.000447469 -0.001807039 -0.001253054 16 1 0.000087688 -0.000160560 -0.000178921 17 1 0.000108162 -0.000258480 -0.000052405 18 8 -0.004013446 0.000976354 0.001799475 19 8 0.000578713 0.005186688 0.002642942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005186688 RMS 0.001330142 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004401771 at pt 72 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 5.64435 # 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 3.072908 0.252282 -0.506085 2 6 0 2.124924 1.195105 -0.096682 3 6 0 0.886070 0.765927 0.388606 4 6 0 0.616601 -0.614054 0.514919 5 6 0 1.592746 -1.552754 0.156432 6 6 0 2.806315 -1.115679 -0.379366 7 1 0 4.019060 0.583797 -0.930738 8 1 0 2.338821 2.259058 -0.189034 9 1 0 1.396506 -2.617058 0.268770 10 1 0 3.547793 -1.844958 -0.704220 11 16 0 -1.803186 -0.272734 -0.480136 12 6 0 -0.270394 1.702075 0.605586 13 1 0 -0.671499 1.669249 1.635044 14 1 0 -0.050956 2.753923 0.335982 15 6 0 -0.765155 -1.011512 0.866286 16 1 0 -0.930400 -2.100903 0.900257 17 1 0 -1.086491 -0.646929 1.859077 18 8 0 -1.304638 1.345901 -0.326862 19 8 0 -3.180939 -0.520229 -0.076103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398285 0.000000 3 C 2.417967 1.398019 0.000000 4 C 2.797576 2.433547 1.411707 0.000000 5 C 2.426513 2.810340 2.435072 1.400903 0.000000 6 C 1.399446 2.425682 2.795991 2.417897 1.396734 7 H 1.088777 2.158032 3.404331 3.886065 3.410834 8 H 2.160221 1.089163 2.161850 3.422917 3.899473 9 H 3.412306 3.898299 3.423375 2.163531 1.088059 10 H 2.159442 3.411106 3.885326 3.404895 2.155995 11 S 4.904346 4.210895 3.010918 2.638561 3.684565 12 C 3.809905 2.547105 1.503616 2.481820 3.777160 13 H 4.540134 3.323202 2.189890 2.850851 4.206471 14 H 4.089720 2.711377 2.198389 3.438156 4.613183 15 C 4.267470 3.761518 2.472653 1.480095 2.521216 16 H 4.851985 4.603538 3.432210 2.180005 2.687007 17 H 4.868591 4.187036 2.837155 2.169877 3.301186 18 O 4.515644 3.440584 2.376440 2.870746 4.126816 19 O 6.316032 5.576287 4.290771 3.844401 4.889606 6 7 8 9 10 6 C 0.000000 7 H 2.159394 0.000000 8 H 3.412277 2.485926 0.000000 9 H 2.159115 4.308373 4.987389 0.000000 10 H 1.089572 2.484402 4.309290 2.484126 0.000000 11 S 4.687027 5.902139 4.863223 4.036675 5.581674 12 C 4.286725 4.691508 2.783820 4.641864 5.373601 13 H 4.889670 5.455529 3.568916 4.951341 5.968604 14 H 4.863080 4.783206 2.496311 5.563012 5.931503 15 C 3.783900 5.353786 4.630874 2.758185 4.665045 16 H 4.070767 5.920922 5.557304 2.465702 4.763830 17 H 4.514898 5.946798 4.936830 3.546232 5.429766 18 O 4.791876 5.411768 3.758676 4.832805 5.819800 19 O 6.024429 7.334116 6.181014 5.046646 6.886601 11 12 13 14 15 11 S 0.000000 12 C 2.725457 0.000000 13 H 3.086421 1.105327 0.000000 14 H 3.591241 1.107801 1.802541 0.000000 15 C 1.853687 2.770614 2.790383 3.869083 0.000000 16 H 2.451416 3.871056 3.849803 4.966000 1.102376 17 H 2.474993 2.784793 2.363702 3.867550 1.105355 18 O 1.700595 1.437352 2.086742 1.998401 2.696673 19 O 1.456948 3.724863 3.744212 4.548260 2.639218 16 17 18 19 16 H 0.000000 17 H 1.748639 0.000000 18 O 3.677817 2.966023 0.000000 19 O 2.918344 2.854415 2.658162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125083 0.7347905 0.6062842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1155661589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000392 -0.000192 0.000040 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728271042129E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.65D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000998658 0.000202302 0.001969413 2 6 -0.000346383 -0.000140092 -0.000490596 3 6 -0.000823989 -0.000417009 -0.002130181 4 6 -0.000019294 -0.000588839 -0.001859307 5 6 0.000618419 -0.000284237 -0.000682174 6 6 0.001461576 0.000087171 0.001669173 7 1 0.000122250 0.000042979 0.000356069 8 1 -0.000057465 -0.000007426 -0.000055864 9 1 0.000062349 -0.000028104 -0.000083602 10 1 0.000189164 0.000045785 0.000294605 11 16 0.000699130 -0.001935940 0.000152481 12 6 -0.000497714 -0.000087813 -0.001296862 13 1 0.000117425 0.000042089 -0.000069457 14 1 -0.000034099 -0.000028451 -0.000164448 15 6 0.000422109 -0.001480634 -0.001192445 16 1 0.000073346 -0.000129120 -0.000165187 17 1 0.000095813 -0.000211264 -0.000057972 18 8 -0.003249778 0.000549186 0.001476051 19 8 0.000168485 0.004369418 0.002330303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369418 RMS 0.001095238 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005336542 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 5.91314 # 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 3.078721 0.253445 -0.495572 2 6 0 2.123274 1.194577 -0.099353 3 6 0 0.882056 0.763509 0.377494 4 6 0 0.616702 -0.617237 0.505093 5 6 0 1.596457 -1.554291 0.153024 6 6 0 2.814712 -1.114965 -0.370257 7 1 0 4.029100 0.587111 -0.909058 8 1 0 2.335118 2.258875 -0.193003 9 1 0 1.401055 -2.618957 0.263546 10 1 0 3.561726 -1.842688 -0.685767 11 16 0 -1.802715 -0.276125 -0.479853 12 6 0 -0.272606 1.701208 0.598760 13 1 0 -0.664454 1.671498 1.632194 14 1 0 -0.052819 2.752245 0.325446 15 6 0 -0.762861 -1.019166 0.859462 16 1 0 -0.925881 -2.109121 0.889235 17 1 0 -1.080588 -0.659969 1.855574 18 8 0 -1.317017 1.347616 -0.321395 19 8 0 -3.181380 -0.503346 -0.066538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398426 0.000000 3 C 2.418211 1.397792 0.000000 4 C 2.796597 2.432649 1.411790 0.000000 5 C 2.426044 2.810250 2.435765 1.400694 0.000000 6 C 1.399268 2.425997 2.796954 2.417689 1.396773 7 H 1.088818 2.157964 3.404441 3.885195 3.410480 8 H 2.160148 1.089210 2.161706 3.422325 3.899434 9 H 3.411967 3.898248 3.423948 2.163433 1.088077 10 H 2.159455 3.411452 3.886312 3.404857 2.156160 11 S 4.910103 4.209648 3.003977 2.634398 3.686274 12 C 3.811163 2.546424 1.503822 2.484920 3.780258 13 H 4.533168 3.316193 2.188701 2.854824 4.207776 14 H 4.089573 2.709643 2.198129 3.440049 4.614769 15 C 4.267717 3.761617 2.473050 1.479973 2.520277 16 H 4.851417 4.603159 3.432568 2.180103 2.685523 17 H 4.864366 4.186384 2.839539 2.169428 3.296219 18 O 4.533218 3.450845 2.380242 2.878020 4.139381 19 O 6.320258 5.569862 4.279439 3.842546 4.896981 6 7 8 9 10 6 C 0.000000 7 H 2.159192 0.000000 8 H 3.412364 2.485378 0.000000 9 H 2.159195 4.308189 4.987400 0.000000 10 H 1.089568 2.484396 4.309316 2.484409 0.000000 11 S 4.694284 5.910962 4.861087 4.038026 5.592294 12 C 4.289680 4.692483 2.781745 4.645141 5.376924 13 H 4.886592 5.446403 3.560027 4.954546 5.965153 14 H 4.864365 4.782663 2.492879 5.564836 5.933035 15 C 3.784233 5.354502 4.631492 2.756262 4.665617 16 H 4.070221 5.920757 5.557404 2.462935 4.763427 17 H 4.509402 5.941995 4.937952 3.539878 5.422944 18 O 4.810185 5.431822 3.766294 4.843943 5.840629 19 O 6.034852 7.340978 6.170705 5.058011 6.902663 11 12 13 14 15 11 S 0.000000 12 C 2.722956 0.000000 13 H 3.090245 1.105628 0.000000 14 H 3.589104 1.108010 1.802693 0.000000 15 C 1.851263 2.776464 2.801156 3.874646 0.000000 16 H 2.450126 3.876822 3.861789 4.971215 1.102481 17 H 2.474475 2.794203 2.378824 3.878248 1.105537 18 O 1.702218 1.436144 2.085006 1.997394 2.702439 19 O 1.457112 3.709939 3.735043 4.532154 2.640602 16 17 18 19 16 H 0.000000 17 H 1.748653 0.000000 18 O 3.683429 2.970774 0.000000 19 O 2.929043 2.851732 2.639481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205399 0.7339875 0.6050511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0944405970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000437 -0.000191 0.000016 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733864196816E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991507 0.000251985 0.001730502 2 6 -0.000192080 -0.000124571 -0.000457451 3 6 -0.000560101 -0.000409813 -0.001791994 4 6 0.000075379 -0.000550350 -0.001611399 5 6 0.000722380 -0.000213356 -0.000541888 6 6 0.001429651 0.000139640 0.001541191 7 1 0.000106354 0.000045125 0.000311726 8 1 -0.000048559 -0.000007201 -0.000059056 9 1 0.000074012 -0.000021921 -0.000071156 10 1 0.000173510 0.000049878 0.000269503 11 16 -0.000372446 -0.001281880 0.000170705 12 6 -0.000328839 -0.000190807 -0.001113363 13 1 0.000103556 0.000021949 -0.000066534 14 1 -0.000025641 -0.000033696 -0.000138253 15 6 0.000362095 -0.001219007 -0.001184236 16 1 0.000059629 -0.000104118 -0.000161293 17 1 0.000085891 -0.000179836 -0.000064216 18 8 -0.002503228 0.000268679 0.001140213 19 8 -0.000153069 0.003559300 0.002097000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559300 RMS 0.000912839 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006343860 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 = 0.26874 NET REACTION COORDINATE UP TO THIS POINT = 6.18188 # 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 3.085376 0.255036 -0.484807 2 6 0 2.122281 1.194104 -0.102110 3 6 0 0.878902 0.760802 0.366536 4 6 0 0.617249 -0.620629 0.494970 5 6 0 1.601260 -1.555668 0.149931 6 6 0 2.824184 -1.113848 -0.360394 7 1 0 4.039736 0.591017 -0.887162 8 1 0 2.331601 2.258799 -0.197431 9 1 0 1.407037 -2.620760 0.258567 10 1 0 3.576895 -1.839913 -0.666028 11 16 0 -1.804484 -0.278628 -0.479455 12 6 0 -0.274157 1.699710 0.591921 13 1 0 -0.657222 1.672739 1.629009 14 1 0 -0.054279 2.750031 0.315195 15 6 0 -0.760596 -1.026603 0.851448 16 1 0 -0.921565 -2.117067 0.876406 17 1 0 -1.074436 -0.673203 1.851073 18 8 0 -1.327988 1.348488 -0.316659 19 8 0 -3.183219 -0.487487 -0.056291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398520 0.000000 3 C 2.418494 1.397631 0.000000 4 C 2.796141 2.432053 1.411846 0.000000 5 C 2.425725 2.810024 2.436134 1.400581 0.000000 6 C 1.399123 2.426112 2.797652 2.417741 1.396846 7 H 1.088841 2.157928 3.404622 3.884815 3.410276 8 H 2.160052 1.089255 2.161571 3.421919 3.899258 9 H 3.411690 3.898057 3.424258 2.163371 1.088092 10 H 2.159454 3.411622 3.887038 3.405007 2.156320 11 S 4.918898 4.210797 2.999446 2.632729 3.691348 12 C 3.812203 2.545630 1.503959 2.487565 3.782861 13 H 4.526052 3.309305 2.187498 2.858297 4.208447 14 H 4.089308 2.707853 2.197839 3.441601 4.615969 15 C 4.268452 3.761887 2.473441 1.479982 2.520000 16 H 4.851325 4.602863 3.432750 2.180084 2.684694 17 H 4.860248 4.185781 2.841787 2.168774 3.291198 18 O 4.549911 3.460379 2.383798 2.884460 4.151184 19 O 6.326947 5.565804 4.270578 3.842548 4.906606 6 7 8 9 10 6 C 0.000000 7 H 2.159078 0.000000 8 H 3.412322 2.484944 0.000000 9 H 2.159212 4.308051 4.987268 0.000000 10 H 1.089567 2.484461 4.309266 2.484527 0.000000 11 S 4.704926 5.922618 4.860583 4.042787 5.606394 12 C 4.292171 4.693246 2.779502 4.648010 5.379774 13 H 4.882927 5.437155 3.551396 4.957158 5.961012 14 H 4.865340 4.782045 2.489281 5.566332 5.934291 15 C 3.785078 5.355618 4.632029 2.755264 4.666693 16 H 4.070228 5.921013 5.557375 2.461264 4.763618 17 H 4.503775 5.937250 4.939038 3.533662 5.415892 18 O 4.827581 5.450843 3.772992 4.854501 5.860532 19 O 6.047619 7.350142 6.162406 5.071532 6.920980 11 12 13 14 15 11 S 0.000000 12 C 2.720950 0.000000 13 H 3.093487 1.105901 0.000000 14 H 3.587125 1.108196 1.802832 0.000000 15 C 1.849452 2.781503 2.811003 3.879358 0.000000 16 H 2.449033 3.881734 3.872844 4.975519 1.102563 17 H 2.473868 2.802968 2.393079 3.888210 1.105730 18 O 1.703250 1.435073 2.083432 1.996471 2.706929 19 O 1.457258 3.696844 3.726590 4.517720 2.642676 16 17 18 19 16 H 0.000000 17 H 1.748739 0.000000 18 O 3.687635 2.974993 0.000000 19 O 2.939478 2.849472 2.623067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296298 0.7325735 0.6034463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0515156432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000480 -0.000193 -0.000002 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738636034707E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.76D-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 0.000948282 0.000275996 0.001511232 2 6 -0.000058800 -0.000105072 -0.000386637 3 6 -0.000354505 -0.000381454 -0.001510933 4 6 0.000122706 -0.000496920 -0.001434918 5 6 0.000761470 -0.000150711 -0.000416394 6 6 0.001350752 0.000170451 0.001426068 7 1 0.000091340 0.000044503 0.000269140 8 1 -0.000036647 -0.000006763 -0.000052064 9 1 0.000079318 -0.000016137 -0.000056289 10 1 0.000154869 0.000052215 0.000248259 11 16 -0.001144247 -0.000764422 0.000197983 12 6 -0.000188064 -0.000240891 -0.000950420 13 1 0.000089585 0.000007035 -0.000061853 14 1 -0.000017252 -0.000033993 -0.000114033 15 6 0.000297790 -0.001016535 -0.001194022 16 1 0.000048443 -0.000083990 -0.000162965 17 1 0.000076946 -0.000160161 -0.000070835 18 8 -0.001848586 0.000096427 0.000810480 19 8 -0.000373401 0.002810422 0.001948199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810422 RMS 0.000779557 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007295569 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 = 0.26869 NET REACTION COORDINATE UP TO THIS POINT = 6.45057 # 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 3.092647 0.256960 -0.473967 2 6 0 2.122040 1.193723 -0.104660 3 6 0 0.876614 0.757957 0.355897 4 6 0 0.618105 -0.624070 0.484519 5 6 0 1.606888 -1.556845 0.147232 6 6 0 2.834383 -1.112396 -0.349908 7 1 0 4.050662 0.595304 -0.865528 8 1 0 2.328646 2.258836 -0.201647 9 1 0 1.414134 -2.622393 0.254118 10 1 0 3.592824 -1.836762 -0.645236 11 16 0 -1.808371 -0.280195 -0.478947 12 6 0 -0.275033 1.697760 0.585173 13 1 0 -0.650089 1.673002 1.625489 14 1 0 -0.055248 2.747498 0.305535 15 6 0 -0.758446 -1.033810 0.842126 16 1 0 -0.917481 -2.124756 0.861396 17 1 0 -1.068202 -0.686933 1.845529 18 8 0 -1.337204 1.348713 -0.313018 19 8 0 -3.186253 -0.473231 -0.045131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398567 0.000000 3 C 2.418776 1.397531 0.000000 4 C 2.796117 2.431733 1.411867 0.000000 5 C 2.425543 2.809708 2.436217 1.400545 0.000000 6 C 1.399010 2.426060 2.798079 2.417979 1.396935 7 H 1.088847 2.157917 3.404837 3.884836 3.410199 8 H 2.159945 1.089293 2.161456 3.421684 3.898984 9 H 3.411479 3.897768 3.424333 2.163341 1.088104 10 H 2.159440 3.411637 3.887497 3.405279 2.156456 11 S 4.930370 4.214340 2.997311 2.633306 3.699450 12 C 3.812997 2.544775 1.504023 2.489722 3.784953 13 H 4.518956 3.302700 2.186319 2.861235 4.208456 14 H 4.088967 2.706116 2.197539 3.442806 4.616831 15 C 4.269556 3.762381 2.473918 1.480088 2.520168 16 H 4.851484 4.602636 3.432833 2.179936 2.684211 17 H 4.856301 4.185421 2.844120 2.167932 3.285888 18 O 4.565239 3.468977 2.386928 2.889839 4.161943 19 O 6.335745 5.564194 4.264215 3.844010 4.917867 6 7 8 9 10 6 C 0.000000 7 H 2.159036 0.000000 8 H 3.412178 2.484636 0.000000 9 H 2.159177 4.307953 4.987028 0.000000 10 H 1.089567 2.484570 4.309158 2.484500 0.000000 11 S 4.718515 5.936683 4.861943 4.050656 5.623474 12 C 4.294161 4.693780 2.777235 4.650441 5.382106 13 H 4.878748 5.428044 3.543232 4.959042 5.956252 14 H 4.866042 4.781404 2.485755 5.567537 5.935305 15 C 3.786231 5.357015 4.632615 2.754896 4.668032 16 H 4.070456 5.921438 5.557273 2.460255 4.764003 17 H 4.497903 5.932683 4.940350 3.527121 5.408435 18 O 4.843610 5.468271 3.778780 4.864276 5.879013 19 O 6.062135 7.361233 6.156525 5.086453 6.940837 11 12 13 14 15 11 S 0.000000 12 C 2.719519 0.000000 13 H 3.096005 1.106137 0.000000 14 H 3.585496 1.108356 1.802958 0.000000 15 C 1.848111 2.785891 2.819970 3.883389 0.000000 16 H 2.447981 3.885958 3.883079 4.979086 1.102645 17 H 2.473151 2.811472 2.406767 3.897817 1.105933 18 O 1.703782 1.434151 2.082091 1.995650 2.710302 19 O 1.457400 3.685877 3.718792 4.505470 2.644942 16 17 18 19 16 H 0.000000 17 H 1.748876 0.000000 18 O 3.690584 2.979185 0.000000 19 O 2.949009 2.847175 2.609641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2394440 0.7306548 0.6015293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9893073489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000511 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742774364891E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.94D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885309 0.000277430 0.001326585 2 6 0.000044220 -0.000086234 -0.000297795 3 6 -0.000203720 -0.000340576 -0.001274647 4 6 0.000144282 -0.000436622 -0.001292997 5 6 0.000751531 -0.000099899 -0.000317839 6 6 0.001241843 0.000180741 0.001313099 7 1 0.000078823 0.000041922 0.000232008 8 1 -0.000024766 -0.000005936 -0.000040646 9 1 0.000078818 -0.000011249 -0.000043495 10 1 0.000135055 0.000052394 0.000227726 11 16 -0.001641844 -0.000370911 0.000203909 12 6 -0.000086780 -0.000257076 -0.000816069 13 1 0.000075000 -0.000003381 -0.000056238 14 1 -0.000010477 -0.000031406 -0.000093503 15 6 0.000240603 -0.000861182 -0.001202964 16 1 0.000039931 -0.000067160 -0.000166364 17 1 0.000068233 -0.000147786 -0.000077476 18 8 -0.001323308 -0.000001257 0.000504678 19 8 -0.000492752 0.002168187 0.001872029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168187 RMS 0.000687027 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008076629 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 = 0.26871 NET REACTION COORDINATE UP TO THIS POINT = 6.71929 # 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 3.100271 0.259088 -0.463161 2 6 0 2.122535 1.193442 -0.106750 3 6 0 0.875105 0.755128 0.345768 4 6 0 0.619161 -0.627410 0.473866 5 6 0 1.613003 -1.557813 0.144904 6 6 0 2.844898 -1.110722 -0.339056 7 1 0 4.061604 0.599749 -0.844432 8 1 0 2.326466 2.258972 -0.205150 9 1 0 1.421874 -2.623821 0.250217 10 1 0 3.608929 -1.833401 -0.623914 11 16 0 -1.814033 -0.280869 -0.478398 12 6 0 -0.275351 1.695528 0.578571 13 1 0 -0.643425 1.672392 1.621623 14 1 0 -0.055771 2.744837 0.296631 15 6 0 -0.756456 -1.040762 0.831562 16 1 0 -0.913635 -2.132170 0.844177 17 1 0 -1.062110 -0.701268 1.838973 18 8 0 -1.344590 1.348483 -0.310747 19 8 0 -3.190098 -0.460886 -0.032866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.419046 1.397488 0.000000 4 C 2.796392 2.431615 1.411853 0.000000 5 C 2.425456 2.809334 2.436090 1.400567 0.000000 6 C 1.398928 2.425891 2.798297 2.418334 1.397022 7 H 1.088842 2.157924 3.405069 3.885131 3.410205 8 H 2.159833 1.089323 2.161367 3.421572 3.898643 9 H 3.411318 3.897415 3.424234 2.163336 1.088115 10 H 2.159418 3.411540 3.887745 3.405620 2.156559 11 S 4.943902 4.219986 2.997332 2.635779 3.709942 12 C 3.813580 2.543936 1.504028 2.491417 3.786579 13 H 4.512096 3.296544 2.185203 2.863662 4.207897 14 H 4.088622 2.704544 2.197245 3.443689 4.617426 15 C 4.270862 3.763069 2.474512 1.480246 2.520552 16 H 4.851669 4.602421 3.432855 2.179655 2.683798 17 H 4.852579 4.185418 2.846674 2.166943 3.280209 18 O 4.578951 3.476580 2.389587 2.894147 4.171514 19 O 6.346043 5.564740 4.260038 3.846422 4.929973 6 7 8 9 10 6 C 0.000000 7 H 2.159048 0.000000 8 H 3.411970 2.484433 0.000000 9 H 2.159099 4.307880 4.986713 0.000000 10 H 1.089565 2.484705 4.309013 2.484367 0.000000 11 S 4.734312 5.952527 4.865099 4.060960 5.642699 12 C 4.295700 4.694129 2.775093 4.652436 5.383953 13 H 4.874258 5.419344 3.535736 4.960208 5.951096 14 H 4.866551 4.780816 2.482520 5.568489 5.936135 15 C 3.787479 5.358538 4.633295 2.754842 4.669398 16 H 4.070622 5.921805 5.557110 2.459494 4.764256 17 H 4.491790 5.928385 4.942055 3.520018 5.400569 18 O 4.858014 5.483826 3.783754 4.873109 5.895745 19 O 6.077600 7.373653 6.153031 5.101833 6.961315 11 12 13 14 15 11 S 0.000000 12 C 2.718616 0.000000 13 H 3.097684 1.106333 0.000000 14 H 3.584278 1.108491 1.803074 0.000000 15 C 1.847134 2.789758 2.828105 3.886884 0.000000 16 H 2.446883 3.889631 3.892574 4.982061 1.102740 17 H 2.472314 2.819971 2.420084 3.907323 1.106145 18 O 1.703899 1.433387 2.081011 1.994935 2.712796 19 O 1.457553 3.676918 3.711301 4.495468 2.646905 16 17 18 19 16 H 0.000000 17 H 1.749041 0.000000 18 O 3.692494 2.983718 0.000000 19 O 2.957140 2.844275 2.599410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496063 0.7283834 0.5993972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9127334395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000524 -0.000203 -0.000036 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746437775391E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.87D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813768 0.000264332 0.001180305 2 6 0.000114840 -0.000069424 -0.000204493 3 6 -0.000100696 -0.000295936 -0.001076889 4 6 0.000150803 -0.000377128 -0.001169987 5 6 0.000709044 -0.000062059 -0.000249404 6 6 0.001118776 0.000177141 0.001199203 7 1 0.000068833 0.000038316 0.000201941 8 1 -0.000014679 -0.000004765 -0.000028077 9 1 0.000074249 -0.000007485 -0.000034508 10 1 0.000116126 0.000050478 0.000206756 11 16 -0.001914793 -0.000091218 0.000187462 12 6 -0.000024267 -0.000253368 -0.000711782 13 1 0.000060332 -0.000010106 -0.000050667 14 1 -0.000005717 -0.000027609 -0.000077144 15 6 0.000193612 -0.000742062 -0.001200023 16 1 0.000033674 -0.000052772 -0.000168566 17 1 0.000059769 -0.000139146 -0.000083316 18 8 -0.000928378 -0.000054072 0.000235773 19 8 -0.000525296 0.001656884 0.001843414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914793 RMS 0.000622732 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008670834 at pt 36 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.98808 # 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 3.108006 0.261312 -0.452419 2 6 0 2.123655 1.193259 -0.108197 3 6 0 0.874218 0.752423 0.336283 4 6 0 0.620331 -0.630557 0.463176 5 6 0 1.619287 -1.558590 0.142838 6 6 0 2.855357 -1.108931 -0.328128 7 1 0 4.072359 0.604189 -0.823920 8 1 0 2.325103 2.259190 -0.207616 9 1 0 1.429794 -2.625043 0.246688 10 1 0 3.624696 -1.829969 -0.602650 11 16 0 -1.821006 -0.280787 -0.477883 12 6 0 -0.275303 1.693158 0.572111 13 1 0 -0.637556 1.671083 1.617391 14 1 0 -0.055967 2.742181 0.288490 15 6 0 -0.754636 -1.047448 0.819958 16 1 0 -0.910018 -2.139287 0.825017 17 1 0 -1.056349 -0.716160 1.831519 18 8 0 -1.350288 1.347943 -0.309978 19 8 0 -3.194313 -0.450411 -0.019396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398557 0.000000 3 C 2.419307 1.397494 0.000000 4 C 2.796833 2.431615 1.411805 0.000000 5 C 2.425420 2.808928 2.435842 1.400634 0.000000 6 C 1.398874 2.425662 2.798391 2.418749 1.397094 7 H 1.088831 2.157941 3.405311 3.885577 3.410248 8 H 2.159718 1.089346 2.161306 3.421528 3.898262 9 H 3.411186 3.897026 3.424028 2.163347 1.088124 10 H 2.159397 3.411380 3.887861 3.405993 2.156633 11 S 4.958798 4.227272 2.999104 2.639707 3.722054 12 C 3.814003 2.543170 1.503994 2.492725 3.787824 13 H 4.505641 3.290935 2.184179 2.865665 4.206951 14 H 4.088323 2.703197 2.196968 3.444308 4.617827 15 C 4.272213 3.763881 2.475206 1.480414 2.520966 16 H 4.851725 4.602164 3.432833 2.179257 2.683274 17 H 4.849090 4.185785 2.849483 2.165859 3.274196 18 O 4.591017 3.483234 2.391804 2.897510 4.179874 19 O 6.357144 5.566895 4.257495 3.849264 4.942178 6 7 8 9 10 6 C 0.000000 7 H 2.159093 0.000000 8 H 3.411735 2.484303 0.000000 9 H 2.158990 4.307817 4.986352 0.000000 10 H 1.089559 2.484851 4.308853 2.484173 0.000000 11 S 4.751486 5.969478 4.869779 4.072866 5.663144 12 C 4.296879 4.694350 2.773171 4.654043 5.385395 13 H 4.869699 5.411243 3.529004 4.960792 5.945817 14 H 4.866939 4.780329 2.479697 5.569231 5.936832 15 C 3.788659 5.360048 4.634065 2.754846 4.670621 16 H 4.070556 5.921970 5.556882 2.458687 4.764194 17 H 4.485509 5.924383 4.944188 3.512325 5.392396 18 O 4.870730 5.497490 3.788054 4.880917 5.910604 19 O 6.093232 7.386742 6.151530 5.116854 6.981565 11 12 13 14 15 11 S 0.000000 12 C 2.718114 0.000000 13 H 3.098471 1.106492 0.000000 14 H 3.583438 1.108603 1.803185 0.000000 15 C 1.846430 2.793226 2.835493 3.889973 0.000000 16 H 2.445704 3.892872 3.901411 4.984576 1.102851 17 H 2.471353 2.828595 2.433139 3.916864 1.106362 18 O 1.703681 1.432776 2.080182 1.994325 2.714674 19 O 1.457723 3.669522 3.703622 4.487389 2.648205 16 17 18 19 16 H 0.000000 17 H 1.749214 0.000000 18 O 3.693619 2.988800 0.000000 19 O 2.963670 2.840316 2.592092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2597996 0.7259192 0.5971575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8279110601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000070 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749743474128E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740478 0.000245309 0.001067778 2 6 0.000157260 -0.000054560 -0.000114904 3 6 -0.000035085 -0.000253610 -0.000912519 4 6 0.000147766 -0.000323244 -0.001060702 5 6 0.000649077 -0.000035723 -0.000208306 6 6 0.000993854 0.000166836 0.001086015 7 1 0.000060607 0.000034476 0.000178689 8 1 -0.000006984 -0.000003420 -0.000015918 9 1 0.000067523 -0.000004804 -0.000029374 10 1 0.000099346 0.000047036 0.000185622 11 16 -0.002025633 0.000090221 0.000160813 12 6 0.000007575 -0.000239429 -0.000633889 13 1 0.000046417 -0.000013998 -0.000045964 14 1 -0.000002772 -0.000023726 -0.000064665 15 6 0.000156367 -0.000650328 -0.001180758 16 1 0.000029133 -0.000040587 -0.000168131 17 1 0.000051946 -0.000132055 -0.000087556 18 8 -0.000641601 -0.000084347 0.000008900 19 8 -0.000495272 0.001275953 0.001834870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025633 RMS 0.000575127 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 = 0.000000016 at pt 24 Maximum DWI gradient std dev = 0.009160638 at pt 36 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 7.25696 # 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 3.115670 0.263569 -0.441714 2 6 0 2.125251 1.193171 -0.108895 3 6 0 0.873781 0.749896 0.327501 4 6 0 0.621546 -0.633475 0.452579 5 6 0 1.625494 -1.559208 0.140884 6 6 0 2.865498 -1.107092 -0.317365 7 1 0 4.082802 0.608547 -0.803886 8 1 0 2.324481 2.259486 -0.208864 9 1 0 1.437549 -2.626086 0.243264 10 1 0 3.639782 -1.826545 -0.581924 11 16 0 -1.828845 -0.280143 -0.477442 12 6 0 -0.275077 1.690745 0.565750 13 1 0 -0.632697 1.669264 1.612770 14 1 0 -0.055973 2.739607 0.281000 15 6 0 -0.752976 -1.053887 0.807569 16 1 0 -0.906601 -2.146108 0.804336 17 1 0 -1.051016 -0.731491 1.823326 18 8 0 -1.354536 1.347169 -0.310726 19 8 0 -3.198522 -0.441513 -0.004732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398520 0.000000 3 C 2.419560 1.397537 0.000000 4 C 2.797339 2.431669 1.411731 0.000000 5 C 2.425399 2.808511 2.435541 1.400731 0.000000 6 C 1.398843 2.425414 2.798427 2.419183 1.397144 7 H 1.088817 2.157963 3.405559 3.886080 3.410296 8 H 2.159602 1.089364 2.161268 3.421508 3.897862 9 H 3.411069 3.896623 3.423768 2.163370 1.088133 10 H 2.159382 3.411194 3.887913 3.406371 2.156682 11 S 4.974448 4.235724 3.002183 2.644655 3.735076 12 C 3.814312 2.542498 1.503939 2.493740 3.788783 13 H 4.499682 3.285890 2.183261 2.867363 4.205818 14 H 4.088080 2.702077 2.196714 3.444728 4.618092 15 C 4.273503 3.764753 2.475973 1.480566 2.521297 16 H 4.851582 4.601837 3.432779 2.178767 2.682559 17 H 4.845805 4.186463 2.852516 2.164721 3.267940 18 O 4.601531 3.489035 2.393630 2.900083 4.187070 19 O 6.368446 5.570062 4.255994 3.852129 4.953945 6 7 8 9 10 6 C 0.000000 7 H 2.159155 0.000000 8 H 3.411498 2.484218 0.000000 9 H 2.158862 4.307753 4.985968 0.000000 10 H 1.089551 2.484997 4.308693 2.483955 0.000000 11 S 4.769311 5.986978 4.875651 4.085608 5.684027 12 C 4.297789 4.694482 2.771497 4.655331 5.386521 13 H 4.865279 5.403821 3.523012 4.960997 5.940660 14 H 4.867250 4.779942 2.477306 5.569802 5.937423 15 C 3.789678 5.361458 4.634903 2.754750 4.671618 16 H 4.070196 5.921879 5.556593 2.457686 4.763763 17 H 4.479143 5.920645 4.946688 3.504147 5.384047 18 O 4.881816 5.509393 3.791816 4.887678 5.923616 19 O 6.108442 7.399929 6.151474 5.130985 7.000990 11 12 13 14 15 11 S 0.000000 12 C 2.717876 0.000000 13 H 3.098377 1.106618 0.000000 14 H 3.582905 1.108693 1.803291 0.000000 15 C 1.845922 2.796403 2.842247 3.892774 0.000000 16 H 2.444446 3.895791 3.909687 4.986749 1.102976 17 H 2.470277 2.837394 2.446006 3.926500 1.106585 18 O 1.703205 1.432301 2.079575 1.993813 2.716161 19 O 1.457912 3.663128 3.695287 4.480713 2.648684 16 17 18 19 16 H 0.000000 17 H 1.749383 0.000000 18 O 3.694184 2.994517 0.000000 19 O 2.968692 2.835077 2.587141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2698148 0.7233949 0.5949017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7405026044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000498 -0.000211 -0.000073 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752770106475E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669454 0.000226139 0.000980996 2 6 0.000178368 -0.000041182 -0.000033150 3 6 0.000004255 -0.000216431 -0.000775914 4 6 0.000138835 -0.000276944 -0.000963368 5 6 0.000583002 -0.000017998 -0.000188679 6 6 0.000875014 0.000154997 0.000976307 7 1 0.000053447 0.000030899 0.000160983 8 1 -0.000001561 -0.000002085 -0.000004807 9 1 0.000060124 -0.000002980 -0.000027353 10 1 0.000085036 0.000042853 0.000165051 11 16 -0.002032225 0.000193596 0.000136062 12 6 0.000018675 -0.000221444 -0.000576347 13 1 0.000033847 -0.000015873 -0.000042453 14 1 -0.000001228 -0.000020318 -0.000055392 15 6 0.000127255 -0.000578897 -0.001145702 16 1 0.000025825 -0.000030538 -0.000164888 17 1 0.000045114 -0.000125469 -0.000089861 18 8 -0.000434507 -0.000105844 -0.000177436 19 8 -0.000428731 0.001007520 0.001825951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032225 RMS 0.000536649 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009641000 at pt 36 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 = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 7.52592 # 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 3.123146 0.265838 -0.431002 2 6 0 2.127182 1.193179 -0.108793 3 6 0 0.873642 0.747563 0.319425 4 6 0 0.622756 -0.636167 0.442155 5 6 0 1.631470 -1.559696 0.138893 6 6 0 2.875168 -1.105235 -0.306941 7 1 0 4.092871 0.612815 -0.784175 8 1 0 2.324474 2.259864 -0.208810 9 1 0 1.444930 -2.626981 0.239675 10 1 0 3.654007 -1.823160 -0.562065 11 16 0 -1.837201 -0.279136 -0.477075 12 6 0 -0.274821 1.688346 0.559430 13 1 0 -0.628956 1.667106 1.607743 14 1 0 -0.055904 2.737141 0.274006 15 6 0 -0.751456 -1.060116 0.794648 16 1 0 -0.903344 -2.152655 0.782568 17 1 0 -1.046123 -0.747137 1.814572 18 8 0 -1.357571 1.346179 -0.312936 19 8 0 -3.202464 -0.433790 0.011030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398473 0.000000 3 C 2.419807 1.397607 0.000000 4 C 2.797850 2.431738 1.411636 0.000000 5 C 2.425377 2.808096 2.435229 1.400849 0.000000 6 C 1.398829 2.425171 2.798446 2.419613 1.397172 7 H 1.088803 2.157984 3.405807 3.886584 3.410331 8 H 2.159488 1.089378 2.161249 3.421490 3.897460 9 H 3.410955 3.896219 3.423489 2.163402 1.088141 10 H 2.159376 3.411005 3.887940 3.406743 2.156714 11 S 4.990406 4.244958 3.006192 2.650253 3.748456 12 C 3.814533 2.541914 1.503875 2.494546 3.789535 13 H 4.494252 3.281371 2.182458 2.868875 4.204676 14 H 4.087876 2.701151 2.196483 3.445005 4.618257 15 C 4.274682 3.765647 2.476789 1.480690 2.521494 16 H 4.851235 4.601436 3.432703 2.178210 2.681641 17 H 4.842677 4.187365 2.855712 2.163562 3.261542 18 O 4.610629 3.494079 2.395106 2.901992 4.193165 19 O 6.379515 5.573734 4.255038 3.854755 4.964970 6 7 8 9 10 6 C 0.000000 7 H 2.159224 0.000000 8 H 3.411273 2.484158 0.000000 9 H 2.158722 4.307683 4.985578 0.000000 10 H 1.089540 2.485138 4.308542 2.483734 0.000000 11 S 4.787254 6.004634 4.882419 4.098596 5.704787 12 C 4.298502 4.694546 2.770046 4.656376 5.387404 13 H 4.861149 5.397078 3.517666 4.961027 5.935807 14 H 4.867497 4.779627 2.475298 5.570232 5.937912 15 C 3.790506 5.362731 4.635788 2.754483 4.672367 16 H 4.069555 5.921543 5.556254 2.456443 4.762989 17 H 4.472759 5.917112 4.949449 3.495634 5.375636 18 O 4.891375 5.519711 3.795144 4.893403 5.934872 19 O 6.122871 7.412803 6.152328 5.143991 7.019258 11 12 13 14 15 11 S 0.000000 12 C 2.717786 0.000000 13 H 3.097448 1.106718 0.000000 14 H 3.582606 1.108765 1.803391 0.000000 15 C 1.845549 2.799384 2.848485 3.895384 0.000000 16 H 2.443125 3.898477 3.917496 4.988676 1.103113 17 H 2.469104 2.846378 2.458734 3.936251 1.106811 18 O 1.702538 1.431939 2.079155 1.993392 2.717420 19 O 1.458118 3.657226 3.685946 4.474908 2.648354 16 17 18 19 16 H 0.000000 17 H 1.749542 0.000000 18 O 3.694359 3.000877 0.000000 19 O 2.972493 2.828560 2.583965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2795412 0.7209019 0.5926946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6547743346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000470 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000120 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755568823297E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602911 0.000209572 0.000912240 2 6 0.000185017 -0.000029002 0.000039140 3 6 0.000026517 -0.000185076 -0.000661560 4 6 0.000126782 -0.000238117 -0.000876725 5 6 0.000518109 -0.000006087 -0.000184046 6 6 0.000766321 0.000144267 0.000872301 7 1 0.000046966 0.000027792 0.000147344 8 1 0.000002006 -0.000000881 0.000005051 9 1 0.000052965 -0.000001722 -0.000027498 10 1 0.000073015 0.000038560 0.000145641 11 16 -0.001978084 0.000239817 0.000119752 12 6 0.000017409 -0.000203043 -0.000533137 13 1 0.000022861 -0.000016430 -0.000040053 14 1 -0.000000655 -0.000017544 -0.000048563 15 6 0.000104531 -0.000522278 -0.001098129 16 1 0.000023373 -0.000022447 -0.000159343 17 1 0.000039403 -0.000119020 -0.000090361 18 8 -0.000282821 -0.000125484 -0.000328015 19 8 -0.000346626 0.000827123 0.001805960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978084 RMS 0.000503364 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010173662 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.79494 # 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 3.130364 0.268123 -0.420242 2 6 0 2.129330 1.193288 -0.107879 3 6 0 0.873689 0.745414 0.312035 4 6 0 0.623928 -0.638656 0.431946 5 6 0 1.637131 -1.560078 0.136740 6 6 0 2.884296 -1.103365 -0.296970 7 1 0 4.102537 0.617018 -0.764643 8 1 0 2.324946 2.260335 -0.207429 9 1 0 1.451837 -2.627758 0.235698 10 1 0 3.667306 -1.819812 -0.543278 11 16 0 -1.845826 -0.277939 -0.476757 12 6 0 -0.274637 1.685987 0.553101 13 1 0 -0.626364 1.664743 1.602306 14 1 0 -0.055850 2.734781 0.267357 15 6 0 -0.750054 -1.066173 0.781408 16 1 0 -0.900208 -2.158955 0.760096 17 1 0 -1.041632 -0.762989 1.805418 18 8 0 -1.359590 1.344956 -0.316524 19 8 0 -3.205991 -0.426841 0.027747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398418 0.000000 3 C 2.420046 1.397695 0.000000 4 C 2.798338 2.431803 1.411528 0.000000 5 C 2.425344 2.807690 2.434927 1.400980 0.000000 6 C 1.398830 2.424942 2.798466 2.420028 1.397179 7 H 1.088788 2.158002 3.406051 3.887064 3.410347 8 H 2.159374 1.089388 2.161244 3.421464 3.897063 9 H 3.410841 3.895822 3.423211 2.163440 1.088148 10 H 2.159379 3.410823 3.887961 3.407102 2.156733 11 S 5.006381 4.254696 3.010848 2.656227 3.761815 12 C 3.814678 2.541398 1.503809 2.495208 3.790139 13 H 4.489349 3.277323 2.181770 2.870299 4.203660 14 H 4.087684 2.700373 2.196274 3.445180 4.618339 15 C 4.275741 3.766543 2.477641 1.480784 2.521546 16 H 4.850713 4.600979 3.432613 2.177609 2.680544 17 H 4.839661 4.188404 2.859009 2.162400 3.255090 18 O 4.618443 3.498442 2.396262 2.903320 4.198215 19 O 6.390076 5.577532 4.254268 3.857010 4.975132 6 7 8 9 10 6 C 0.000000 7 H 2.159294 0.000000 8 H 3.411065 2.484111 0.000000 9 H 2.158575 4.307606 4.985192 0.000000 10 H 1.089527 2.485271 4.308402 2.483522 0.000000 11 S 4.804966 6.022197 4.889858 4.111426 5.725069 12 C 4.299065 4.694550 2.768775 4.657237 5.388097 13 H 4.857406 5.390981 3.512848 4.961058 5.931379 14 H 4.867677 4.779344 2.473603 5.570543 5.938294 15 C 3.791145 5.363865 4.636711 2.754028 4.672883 16 H 4.068676 5.921006 5.555884 2.454971 4.761930 17 H 4.466408 5.913723 4.952363 3.486943 5.367248 18 O 4.899512 5.528611 3.798108 4.898115 5.944481 19 O 6.136344 7.425100 6.153657 5.155836 7.036238 11 12 13 14 15 11 S 0.000000 12 C 2.717765 0.000000 13 H 3.095739 1.106794 0.000000 14 H 3.582486 1.108822 1.803484 0.000000 15 C 1.845266 2.802237 2.854308 3.897874 0.000000 16 H 2.441766 3.900996 3.924917 4.990429 1.103255 17 H 2.467859 2.855533 2.471353 3.946112 1.107040 18 O 1.701731 1.431668 2.078891 1.993055 2.718553 19 O 1.458337 3.651421 3.675382 4.469526 2.647334 16 17 18 19 16 H 0.000000 17 H 1.749692 0.000000 18 O 3.694257 3.007851 0.000000 19 O 2.975431 2.820915 2.582051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889325 0.7184952 0.5905768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5734968957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000438 -0.000210 -0.000107 Rot= 1.000000 -0.000123 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758174058792E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541933 0.000195963 0.000855548 2 6 0.000182312 -0.000017858 0.000101759 3 6 0.000038369 -0.000158983 -0.000564954 4 6 0.000113619 -0.000205988 -0.000799529 5 6 0.000458038 0.000002155 -0.000188600 6 6 0.000669433 0.000135719 0.000775355 7 1 0.000041022 0.000025166 0.000136516 8 1 0.000004167 0.000000124 0.000013628 9 1 0.000046491 -0.000000786 -0.000028954 10 1 0.000062957 0.000034520 0.000127729 11 16 -0.001891929 0.000247457 0.000113235 12 6 0.000009538 -0.000186056 -0.000499503 13 1 0.000013463 -0.000016193 -0.000038515 14 1 -0.000000709 -0.000015370 -0.000043495 15 6 0.000086654 -0.000476387 -0.001042184 16 1 0.000021496 -0.000016030 -0.000152206 17 1 0.000034761 -0.000112636 -0.000089413 18 8 -0.000169220 -0.000145802 -0.000448208 19 8 -0.000262395 0.000710989 0.001771792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891929 RMS 0.000473503 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010770920 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 8.06398 # 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 3.137291 0.270439 -0.409412 2 6 0 2.131606 1.193501 -0.106165 3 6 0 0.873844 0.743432 0.305300 4 6 0 0.625042 -0.640969 0.421974 5 6 0 1.642445 -1.560369 0.134336 6 6 0 2.892860 -1.101476 -0.287522 7 1 0 4.111794 0.621192 -0.745189 8 1 0 2.325780 2.260910 -0.204737 9 1 0 1.458240 -2.628439 0.231173 10 1 0 3.679677 -1.816487 -0.525681 11 16 0 -1.854557 -0.276689 -0.476453 12 6 0 -0.274590 1.683674 0.546729 13 1 0 -0.624907 1.662270 1.596461 14 1 0 -0.055873 2.732513 0.260931 15 6 0 -0.748751 -1.072096 0.768023 16 1 0 -0.897154 -2.165037 0.737229 17 1 0 -1.037485 -0.778958 1.796006 18 8 0 -1.360743 1.343468 -0.321393 19 8 0 -3.209030 -0.420325 0.045257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398357 0.000000 3 C 2.420274 1.397795 0.000000 4 C 2.798796 2.431860 1.411411 0.000000 5 C 2.425301 2.807297 2.434640 1.401121 0.000000 6 C 1.398840 2.424730 2.798490 2.420423 1.397170 7 H 1.088775 2.158016 3.406286 3.887513 3.410345 8 H 2.159263 1.089396 2.161249 3.421429 3.896676 9 H 3.410726 3.895439 3.422941 2.163484 1.088156 10 H 2.159389 3.410651 3.887983 3.407446 2.156741 11 S 5.022190 4.264747 3.015951 2.662383 3.774907 12 C 3.814757 2.540929 1.503743 2.495769 3.790633 13 H 4.484959 3.273690 2.181196 2.871708 4.202868 14 H 4.087476 2.699700 2.196084 3.445281 4.618348 15 C 4.276690 3.767438 2.478522 1.480854 2.521466 16 H 4.850060 4.600487 3.432520 2.176982 2.679304 17 H 4.836720 4.189509 2.862352 2.161251 3.248658 18 O 4.625088 3.502187 2.397116 2.904122 4.202272 19 O 6.399974 5.581196 4.253447 3.858848 4.984420 6 7 8 9 10 6 C 0.000000 7 H 2.159362 0.000000 8 H 3.410875 2.484071 0.000000 9 H 2.158424 4.307521 4.984815 0.000000 10 H 1.089514 2.485395 4.308272 2.483319 0.000000 11 S 4.822234 6.039516 4.897801 4.123844 5.744663 12 C 4.299508 4.694495 2.767639 4.657960 5.388637 13 H 4.854109 5.385490 3.508453 4.961220 5.927452 14 H 4.867781 4.779058 2.472150 5.570747 5.938559 15 C 3.791619 5.364880 4.637665 2.753402 4.673196 16 H 4.067614 5.920321 5.555503 2.453307 4.760653 17 H 4.460126 5.910429 4.955333 3.478208 5.358947 18 O 4.906326 5.536239 3.800758 4.901840 5.952552 19 O 6.148802 7.436667 6.155131 5.166599 7.051916 11 12 13 14 15 11 S 0.000000 12 C 2.717760 0.000000 13 H 3.093311 1.106850 0.000000 14 H 3.582498 1.108865 1.803568 0.000000 15 C 1.845047 2.805007 2.859791 3.900291 0.000000 16 H 2.440390 3.903390 3.932008 4.992055 1.103401 17 H 2.466567 2.864832 2.483875 3.956065 1.107270 18 O 1.700824 1.431469 2.078762 1.992795 2.719615 19 O 1.458564 3.645438 3.663485 4.464224 2.645782 16 17 18 19 16 H 0.000000 17 H 1.749834 0.000000 18 O 3.693941 3.015388 0.000000 19 O 2.977854 2.812356 2.581000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2979769 0.7162036 0.5885713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4982656407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000405 -0.000206 -0.000121 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760610764403E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486668 0.000185077 0.000806845 2 6 0.000174151 -0.000007860 0.000154934 3 6 0.000043766 -0.000137544 -0.000482612 4 6 0.000100496 -0.000179149 -0.000730576 5 6 0.000404552 0.000008012 -0.000197945 6 6 0.000584194 0.000129131 0.000686277 7 1 0.000035564 0.000022938 0.000127582 8 1 0.000005311 0.000000902 0.000020974 9 1 0.000040867 -0.000000004 -0.000031026 10 1 0.000054554 0.000030882 0.000111459 11 16 -0.001791046 0.000231285 0.000114791 12 6 -0.000001348 -0.000171159 -0.000472153 13 1 0.000005543 -0.000015528 -0.000037599 14 1 -0.000001136 -0.000013703 -0.000039663 15 6 0.000072371 -0.000438312 -0.000981807 16 1 0.000020004 -0.000010981 -0.000144159 17 1 0.000031016 -0.000106368 -0.000087411 18 8 -0.000082462 -0.000166954 -0.000542613 19 8 -0.000183067 0.000639334 0.001724700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791046 RMS 0.000446314 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 15 Maximum DWI gradient std dev = 0.011420160 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 8.33305 # 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 3.143907 0.272800 -0.398505 2 6 0 2.133944 1.193818 -0.103677 3 6 0 0.874055 0.741594 0.299187 4 6 0 0.626088 -0.643132 0.412250 5 6 0 1.647406 -1.560578 0.131624 6 6 0 2.900867 -1.099559 -0.278640 7 1 0 4.120638 0.625369 -0.725757 8 1 0 2.326875 2.261595 -0.200772 9 1 0 1.464150 -2.629040 0.226003 10 1 0 3.691155 -1.813169 -0.509332 11 16 0 -1.863287 -0.275484 -0.476129 12 6 0 -0.274717 1.681404 0.540293 13 1 0 -0.624543 1.659756 1.590224 14 1 0 -0.056016 2.730317 0.254633 15 6 0 -0.747532 -1.077910 0.754625 16 1 0 -0.894157 -2.170925 0.714204 17 1 0 -1.033624 -0.794973 1.786448 18 8 0 -1.361149 1.341684 -0.327438 19 8 0 -3.211550 -0.413975 0.063400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398293 0.000000 3 C 2.420490 1.397901 0.000000 4 C 2.799227 2.431912 1.411289 0.000000 5 C 2.425249 2.806918 2.434368 1.401267 0.000000 6 C 1.398858 2.424533 2.798517 2.420800 1.397148 7 H 1.088761 2.158024 3.406512 3.887934 3.410329 8 H 2.159153 1.089402 2.161260 3.421389 3.896302 9 H 3.410611 3.895068 3.422681 2.163532 1.088163 10 H 2.159405 3.410488 3.888003 3.407776 2.156742 11 S 5.037721 4.274977 3.021357 2.668589 3.787584 12 C 3.814773 2.540489 1.503678 2.496259 3.791044 13 H 4.481061 3.270421 2.180732 2.873150 4.202358 14 H 4.087234 2.699100 2.195913 3.445325 4.618285 15 C 4.277550 3.768334 2.479429 1.480907 2.521275 16 H 4.849317 4.599981 3.432431 2.176344 2.677959 17 H 4.833831 4.190627 2.865697 2.160120 3.242300 18 O 4.630669 3.505369 2.397687 2.904435 4.205386 19 O 6.409123 5.584552 4.252423 3.860269 4.992875 6 7 8 9 10 6 C 0.000000 7 H 2.159428 0.000000 8 H 3.410701 2.484035 0.000000 9 H 2.158271 4.307430 4.984449 0.000000 10 H 1.089501 2.485511 4.308151 2.483125 0.000000 11 S 4.838932 6.056501 4.906123 4.135705 5.763454 12 C 4.299853 4.694383 2.766600 4.658579 5.389052 13 H 4.851287 5.380563 3.504389 4.961603 5.924068 14 H 4.867800 4.778745 2.470883 5.570855 5.938702 15 C 3.791955 5.365797 4.638648 2.752632 4.673343 16 H 4.066420 5.919537 5.555129 2.451494 4.759213 17 H 4.453940 5.907195 4.958286 3.469534 5.350781 18 O 4.911907 5.542721 3.803130 4.904616 5.959191 19 O 6.160248 7.447414 6.156509 5.176401 7.066335 11 12 13 14 15 11 S 0.000000 12 C 2.717733 0.000000 13 H 3.090219 1.106888 0.000000 14 H 3.582608 1.108896 1.803642 0.000000 15 C 1.844872 2.807723 2.864990 3.902663 0.000000 16 H 2.439017 3.905686 3.938809 4.993581 1.103546 17 H 2.465251 2.874245 2.496306 3.966086 1.107502 18 O 1.699848 1.431328 2.078746 1.992606 2.720630 19 O 1.458796 3.639097 3.650227 4.458760 2.643858 16 17 18 19 16 H 0.000000 17 H 1.749972 0.000000 18 O 3.693443 3.023423 0.000000 19 O 2.980055 2.803108 2.580519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3066763 0.7140403 0.5866897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4298795273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000372 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762898399276E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436913 0.000175934 0.000763511 2 6 0.000162709 0.000000923 0.000199223 3 6 0.000045299 -0.000119838 -0.000412153 4 6 0.000088116 -0.000156738 -0.000668862 5 6 0.000357720 0.000012324 -0.000208832 6 6 0.000510006 0.000124218 0.000605433 7 1 0.000030586 0.000021009 0.000119919 8 1 0.000005728 0.000001432 0.000027142 9 1 0.000036084 0.000000719 -0.000033243 10 1 0.000047524 0.000027692 0.000096868 11 16 -0.001685381 0.000202319 0.000121799 12 6 -0.000013184 -0.000158387 -0.000448965 13 1 -0.000001025 -0.000014647 -0.000037113 14 1 -0.000001764 -0.000012436 -0.000036694 15 6 0.000060756 -0.000406053 -0.000920205 16 1 0.000018763 -0.000007009 -0.000135746 17 1 0.000027989 -0.000100293 -0.000084715 18 8 -0.000015447 -0.000188063 -0.000614920 19 8 -0.000111391 0.000596894 0.001667552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685381 RMS 0.000421436 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012099315 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 8.60212 # 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 3.150206 0.275215 -0.387526 2 6 0 2.136293 1.194238 -0.100458 3 6 0 0.874283 0.739883 0.293659 4 6 0 0.627060 -0.645166 0.402781 5 6 0 1.652025 -1.560715 0.128580 6 6 0 2.908339 -1.097606 -0.270338 7 1 0 4.129070 0.629570 -0.706324 8 1 0 2.328145 2.262389 -0.195599 9 1 0 1.469600 -2.629571 0.220148 10 1 0 3.701791 -1.809846 -0.494241 11 16 0 -1.871943 -0.274389 -0.475759 12 6 0 -0.275036 1.679172 0.533783 13 1 0 -0.625207 1.657247 1.583618 14 1 0 -0.056306 2.728175 0.248397 15 6 0 -0.746385 -1.083638 0.741313 16 1 0 -0.891197 -2.176636 0.691197 17 1 0 -1.029997 -0.810979 1.776828 18 8 0 -1.360910 1.339584 -0.334548 19 8 0 -3.213546 -0.407600 0.082030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398224 0.000000 3 C 2.420694 1.398012 0.000000 4 C 2.799635 2.431963 1.411166 0.000000 5 C 2.425192 2.806554 2.434109 1.401417 0.000000 6 C 1.398882 2.424348 2.798543 2.421162 1.397115 7 H 1.088749 2.158028 3.406725 3.888334 3.410303 8 H 2.159046 1.089406 2.161276 3.421349 3.895942 9 H 3.410497 3.894712 3.422430 2.163583 1.088171 10 H 2.159424 3.410333 3.888021 3.408093 2.156736 11 S 5.052904 4.285286 3.026964 2.674756 3.799765 12 C 3.814734 2.540066 1.503615 2.496695 3.791388 13 H 4.477629 3.267472 2.180371 2.874657 4.202166 14 H 4.086946 2.698546 2.195757 3.445323 4.618152 15 C 4.278339 3.769235 2.480360 1.480949 2.520994 16 H 4.848521 4.599479 3.432352 2.175704 2.676541 17 H 4.830978 4.191717 2.869015 2.159013 3.236057 18 O 4.635284 3.508041 2.397993 2.904291 4.207612 19 O 6.417481 5.587483 4.251100 3.861291 5.000562 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410539 2.484003 0.000000 9 H 2.158115 4.307334 4.984097 0.000000 10 H 1.089488 2.485618 4.308038 2.482937 0.000000 11 S 4.854995 6.073094 4.914721 4.146936 5.781391 12 C 4.300114 4.694219 2.765628 4.659119 5.389363 13 H 4.848949 5.376161 3.500585 4.962265 5.921244 14 H 4.867730 4.778390 2.469756 5.570873 5.938723 15 C 3.792181 5.366637 4.639659 2.751747 4.673354 16 H 4.065136 5.918694 5.554774 2.449572 4.757661 17 H 4.447868 5.903999 4.961167 3.461000 5.342781 18 O 4.916350 5.548172 3.805260 4.906492 5.964507 19 O 6.170717 7.457294 6.157618 5.185373 7.079567 11 12 13 14 15 11 S 0.000000 12 C 2.717662 0.000000 13 H 3.086519 1.106911 0.000000 14 H 3.582783 1.108917 1.803704 0.000000 15 C 1.844730 2.810401 2.869950 3.905009 0.000000 16 H 2.437660 3.907900 3.945355 4.995026 1.103688 17 H 2.463929 2.883743 2.508650 3.976152 1.107732 18 O 1.698825 1.431237 2.078828 1.992486 2.721603 19 O 1.459031 3.632291 3.635638 4.452969 2.641697 16 17 18 19 16 H 0.000000 17 H 1.750109 0.000000 18 O 3.692775 3.031886 0.000000 19 O 2.982260 2.793374 2.580398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150371 0.7120092 0.5849368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3686303706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000340 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765052833751E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392197 0.000167842 0.000723950 2 6 0.000149517 0.000008350 0.000235137 3 6 0.000044377 -0.000105218 -0.000351856 4 6 0.000076781 -0.000137881 -0.000613519 5 6 0.000317188 0.000015561 -0.000219176 6 6 0.000445773 0.000120419 0.000532947 7 1 0.000026072 0.000019294 0.000113133 8 1 0.000005637 0.000001715 0.000032198 9 1 0.000032060 0.000001431 -0.000035287 10 1 0.000041624 0.000024936 0.000083939 11 16 -0.001580381 0.000168161 0.000131799 12 6 -0.000024777 -0.000147464 -0.000428635 13 1 -0.000006370 -0.000013671 -0.000036915 14 1 -0.000002475 -0.000011471 -0.000034344 15 6 0.000051110 -0.000378234 -0.000859750 16 1 0.000017686 -0.000003873 -0.000127368 17 1 0.000025510 -0.000094485 -0.000081619 18 8 0.000036272 -0.000207978 -0.000667983 19 8 -0.000047803 0.000572566 0.001603349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603349 RMS 0.000398598 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012791915 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 8.87121 # 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 3.156188 0.277686 -0.376489 2 6 0 2.138612 1.194753 -0.096562 3 6 0 0.874502 0.738280 0.288675 4 6 0 0.627955 -0.647092 0.393564 5 6 0 1.656324 -1.560786 0.125202 6 6 0 2.915305 -1.095615 -0.262612 7 1 0 4.137096 0.633804 -0.686886 8 1 0 2.329522 2.263288 -0.189301 9 1 0 1.474633 -2.630039 0.213611 10 1 0 3.711647 -1.806511 -0.480381 11 16 0 -1.880479 -0.273441 -0.475324 12 6 0 -0.275555 1.676973 0.527198 13 1 0 -0.626818 1.654780 1.576670 14 1 0 -0.056756 2.726072 0.242169 15 6 0 -0.745301 -1.089294 0.728149 16 1 0 -0.888264 -2.182186 0.668322 17 1 0 -1.026565 -0.826940 1.767206 18 8 0 -1.360113 1.337161 -0.342604 19 8 0 -3.215022 -0.401072 0.101017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398153 0.000000 3 C 2.420884 1.398124 0.000000 4 C 2.800028 2.432016 1.411043 0.000000 5 C 2.425132 2.806203 2.433860 1.401569 0.000000 6 C 1.398910 2.424172 2.798565 2.421510 1.397075 7 H 1.088736 2.158028 3.406928 3.888719 3.410270 8 H 2.158942 1.089410 2.161294 3.421311 3.895593 9 H 3.410383 3.894369 3.422188 2.163638 1.088178 10 H 2.159446 3.410182 3.888033 3.408400 2.156726 11 S 5.067695 4.295597 3.032688 2.680826 3.811412 12 C 3.814644 2.539648 1.503552 2.497091 3.791680 13 H 4.474634 3.264802 2.180107 2.876249 4.202304 14 H 4.086605 2.698021 2.195614 3.445284 4.617951 15 C 4.279074 3.770142 2.481315 1.480987 2.520645 16 H 4.847700 4.598994 3.432287 2.175069 2.675078 17 H 4.828152 4.192758 2.872285 2.157933 3.229954 18 O 4.639031 3.510256 2.398057 2.903725 4.209018 19 O 6.425032 5.589910 4.249417 3.861940 5.007547 6 7 8 9 10 6 C 0.000000 7 H 2.159553 0.000000 8 H 3.410388 2.483976 0.000000 9 H 2.157958 4.307236 4.983756 0.000000 10 H 1.089476 2.485717 4.307930 2.482751 0.000000 11 S 4.870397 6.089258 4.923506 4.157519 5.798466 12 C 4.300305 4.694005 2.764699 4.659597 5.389587 13 H 4.847088 5.372239 3.496981 4.963235 5.918976 14 H 4.867570 4.777984 2.468736 5.570808 5.938623 15 C 3.792319 5.367420 4.640695 2.750774 4.673257 16 H 4.063793 5.917823 5.554448 2.447574 4.756031 17 H 4.441924 5.900825 4.963944 3.452654 5.334966 18 O 4.919756 5.552707 3.807180 4.907529 5.968618 19 O 6.180253 7.466284 6.158332 5.193634 7.091687 11 12 13 14 15 11 S 0.000000 12 C 2.717526 0.000000 13 H 3.082270 1.106920 0.000000 14 H 3.582993 1.108929 1.803754 0.000000 15 C 1.844612 2.813054 2.874712 3.907337 0.000000 16 H 2.436333 3.910042 3.951678 4.996399 1.103825 17 H 2.462615 2.893305 2.520920 3.986246 1.107962 18 O 1.697774 1.431186 2.078994 1.992428 2.722533 19 O 1.459268 3.624964 3.619790 4.446750 2.639406 16 17 18 19 16 H 0.000000 17 H 1.750247 0.000000 18 O 3.691939 3.040705 0.000000 19 O 2.984627 2.783324 2.580492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3230655 0.7101093 0.5833125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3144908853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000310 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767087141404E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352020 0.000160215 0.000687152 2 6 0.000135493 0.000014332 0.000263265 3 6 0.000041870 -0.000093076 -0.000300447 4 6 0.000066585 -0.000121973 -0.000563902 5 6 0.000282264 0.000018004 -0.000227669 6 6 0.000390370 0.000117301 0.000468718 7 1 0.000021992 0.000017721 0.000106969 8 1 0.000005196 0.000001770 0.000036195 9 1 0.000028695 0.000002146 -0.000036963 10 1 0.000036649 0.000022582 0.000072609 11 16 -0.001478686 0.000133739 0.000142787 12 6 -0.000035400 -0.000138011 -0.000410343 13 1 -0.000010610 -0.000012654 -0.000036883 14 1 -0.000003185 -0.000010733 -0.000032456 15 6 0.000042999 -0.000353902 -0.000801938 16 1 0.000016715 -0.000001359 -0.000119287 17 1 0.000023448 -0.000089009 -0.000078357 18 8 0.000075554 -0.000225664 -0.000704113 19 8 0.000008031 0.000558572 0.001534662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534662 RMS 0.000377514 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013492290 at pt 95 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 9.14031 # 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 3.161857 0.280210 -0.365409 2 6 0 2.140870 1.195352 -0.092050 3 6 0 0.874692 0.736768 0.284188 4 6 0 0.628775 -0.648925 0.384596 5 6 0 1.660329 -1.560796 0.121505 6 6 0 2.921804 -1.093585 -0.255437 7 1 0 4.144722 0.638074 -0.667453 8 1 0 2.330945 2.264279 -0.181978 9 1 0 1.479297 -2.630451 0.206428 10 1 0 3.720791 -1.803161 -0.467691 11 16 0 -1.888864 -0.272656 -0.474816 12 6 0 -0.276268 1.674803 0.520535 13 1 0 -0.629281 1.652386 1.569413 14 1 0 -0.057372 2.723995 0.235905 15 6 0 -0.744274 -1.094892 0.715172 16 1 0 -0.885352 -2.187588 0.645647 17 1 0 -1.023295 -0.842837 1.757621 18 8 0 -1.358846 1.334418 -0.351481 19 8 0 -3.215985 -0.394312 0.120253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398079 0.000000 3 C 2.421063 1.398235 0.000000 4 C 2.800411 2.432074 1.410922 0.000000 5 C 2.425072 2.805865 2.433617 1.401723 0.000000 6 C 1.398940 2.424002 2.798581 2.421847 1.397029 7 H 1.088724 2.158025 3.407119 3.889094 3.410234 8 H 2.158840 1.089412 2.161313 3.421279 3.895257 9 H 3.410271 3.894039 3.421952 2.163695 1.088185 10 H 2.159468 3.410035 3.888038 3.408697 2.156710 11 S 5.082068 4.305847 3.038464 2.686759 3.822522 12 C 3.814511 2.539230 1.503489 2.497458 3.791930 13 H 4.472038 3.262372 2.179929 2.877938 4.202771 14 H 4.086208 2.697512 2.195483 3.445214 4.617685 15 C 4.279769 3.771059 2.482292 1.481024 2.520243 16 H 4.846871 4.598533 3.432239 2.174445 2.673590 17 H 4.825348 4.193737 2.875501 2.156881 3.224000 18 O 4.642015 3.512072 2.397905 2.902774 4.209678 19 O 6.431774 5.591780 4.247335 3.862239 5.013893 6 7 8 9 10 6 C 0.000000 7 H 2.159613 0.000000 8 H 3.410243 2.483951 0.000000 9 H 2.157800 4.307135 4.983427 0.000000 10 H 1.089464 2.485809 4.307827 2.482567 0.000000 11 S 4.885139 6.104973 4.932401 4.167470 5.814700 12 C 4.300438 4.693749 2.763796 4.660031 5.389741 13 H 4.845682 5.368752 3.493526 4.964526 5.917239 14 H 4.867322 4.777522 2.467798 5.570665 5.938409 15 C 3.792389 5.368157 4.641754 2.749733 4.673074 16 H 4.062417 5.916945 5.554156 2.445528 4.754352 17 H 4.436111 5.897667 4.966602 3.444522 5.327343 18 O 4.922234 5.556437 3.808928 4.907800 5.971651 19 O 6.188908 7.474377 6.158562 5.201290 7.102774 11 12 13 14 15 11 S 0.000000 12 C 2.717313 0.000000 13 H 3.077533 1.106917 0.000000 14 H 3.583211 1.108933 1.803792 0.000000 15 C 1.844513 2.815693 2.879320 3.909658 0.000000 16 H 2.435044 3.912122 3.957817 4.997708 1.103957 17 H 2.461319 2.902920 2.533141 3.996362 1.108189 18 O 1.696708 1.431170 2.079231 1.992430 2.723415 19 O 1.459506 3.617098 3.602787 4.440050 2.637062 16 17 18 19 16 H 0.000000 17 H 1.750391 0.000000 18 O 3.690933 3.049810 0.000000 19 O 2.987261 2.773092 2.580699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3307673 0.7083362 0.5818138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2672173303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000282 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769011908693E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315888 0.000152710 0.000652480 2 6 0.000121250 0.000018842 0.000284181 3 6 0.000038345 -0.000082956 -0.000256938 4 6 0.000057519 -0.000108508 -0.000519369 5 6 0.000252264 0.000019836 -0.000233637 6 6 0.000342659 0.000114478 0.000412456 7 1 0.000018309 0.000016247 0.000101271 8 1 0.000004521 0.000001623 0.000039198 9 1 0.000025882 0.000002860 -0.000038169 10 1 0.000032421 0.000020585 0.000062793 11 16 -0.001381874 0.000101934 0.000153694 12 6 -0.000044649 -0.000129653 -0.000393557 13 1 -0.000013854 -0.000011619 -0.000036914 14 1 -0.000003839 -0.000010157 -0.000030928 15 6 0.000036072 -0.000332359 -0.000747660 16 1 0.000015818 0.000000712 -0.000111658 17 1 0.000021714 -0.000083900 -0.000075107 18 8 0.000104398 -0.000240373 -0.000725289 19 8 0.000057156 0.000549700 0.001463153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463153 RMS 0.000357887 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014214146 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 9.40941 # 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 3.167223 0.282779 -0.354300 2 6 0 2.143042 1.196023 -0.086991 3 6 0 0.874836 0.735331 0.280145 4 6 0 0.629522 -0.650682 0.375861 5 6 0 1.664069 -1.560752 0.117516 6 6 0 2.927875 -1.091520 -0.248774 7 1 0 4.151960 0.642373 -0.648032 8 1 0 2.332368 2.265347 -0.173741 9 1 0 1.483642 -2.630809 0.198656 10 1 0 3.729296 -1.799795 -0.456081 11 16 0 -1.897080 -0.272032 -0.474229 12 6 0 -0.277166 1.672662 0.513794 13 1 0 -0.632492 1.650090 1.561875 14 1 0 -0.058148 2.721934 0.229567 15 6 0 -0.743299 -1.100445 0.702395 16 1 0 -0.882458 -2.192855 0.623198 17 1 0 -1.020159 -0.858668 1.748089 18 8 0 -1.357189 1.331371 -0.361053 19 8 0 -3.216446 -0.387280 0.139649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398004 0.000000 3 C 2.421231 1.398346 0.000000 4 C 2.800787 2.432138 1.410805 0.000000 5 C 2.425013 2.805538 2.433379 1.401877 0.000000 6 C 1.398971 2.423837 2.798590 2.422176 1.396980 7 H 1.088713 2.158019 3.407300 3.889463 3.410195 8 H 2.158740 1.089414 2.161333 3.421253 3.894931 9 H 3.410161 3.893719 3.421722 2.163753 1.088191 10 H 2.159491 3.409891 3.888037 3.408987 2.156692 11 S 5.096014 4.315985 3.044237 2.692535 3.833111 12 C 3.814338 2.538806 1.503426 2.497806 3.792149 13 H 4.469799 3.260142 2.179829 2.879733 4.203555 14 H 4.085755 2.697008 2.195361 3.445116 4.617357 15 C 4.280431 3.771983 2.483290 1.481063 2.519799 16 H 4.846048 4.598099 3.432207 2.173835 2.672091 17 H 4.822562 4.194653 2.878662 2.155856 3.218193 18 O 4.644339 3.513552 2.397568 2.901481 4.209679 19 O 6.437716 5.593061 4.244830 3.862207 5.019657 6 7 8 9 10 6 C 0.000000 7 H 2.159671 0.000000 8 H 3.410104 2.483931 0.000000 9 H 2.157641 4.307032 4.983107 0.000000 10 H 1.089452 2.485896 4.307726 2.482383 0.000000 11 S 4.899243 6.120232 4.941337 4.176827 5.830137 12 C 4.300523 4.693452 2.762906 4.660431 5.389838 13 H 4.844697 5.365647 3.490172 4.966134 5.916000 14 H 4.866988 4.777004 2.466920 5.570451 5.938087 15 C 3.792403 5.368858 4.642833 2.748643 4.672822 16 H 4.061024 5.916073 5.553898 2.443454 4.752643 17 H 4.430424 5.894518 4.969138 3.436604 5.319907 18 O 4.923899 5.559478 3.810541 4.907389 5.973739 19 O 6.196734 7.481580 6.158245 5.208430 7.112906 11 12 13 14 15 11 S 0.000000 12 C 2.717010 0.000000 13 H 3.072369 1.106905 0.000000 14 H 3.583410 1.108930 1.803819 0.000000 15 C 1.844429 2.818327 2.883821 3.911978 0.000000 16 H 2.433796 3.914150 3.963815 4.998958 1.104083 17 H 2.460046 2.912585 2.545354 4.006505 1.108415 18 O 1.695639 1.431184 2.079524 1.992487 2.724244 19 O 1.459745 3.608700 3.584748 4.432848 2.634719 16 17 18 19 16 H 0.000000 17 H 1.750542 0.000000 18 O 3.689755 3.059140 0.000000 19 O 2.990222 2.762782 2.580949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381485 0.7066839 0.5804353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2264264859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000256 -0.000178 -0.000174 Rot= 1.000000 -0.000195 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770835426507E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283324 0.000145158 0.000619510 2 6 0.000107212 0.000021926 0.000298440 3 6 0.000034225 -0.000074537 -0.000220444 4 6 0.000049528 -0.000097047 -0.000479348 5 6 0.000226544 0.000021201 -0.000236804 6 6 0.000301557 0.000111635 0.000363686 7 1 0.000014989 0.000014843 0.000095933 8 1 0.000003699 0.000001308 0.000041289 9 1 0.000023527 0.000003554 -0.000038873 10 1 0.000028793 0.000018897 0.000054387 11 16 -0.001290221 0.000074213 0.000163747 12 6 -0.000052307 -0.000122064 -0.000377897 13 1 -0.000016205 -0.000010572 -0.000036904 14 1 -0.000004399 -0.000009687 -0.000029683 15 6 0.000030067 -0.000313062 -0.000697278 16 1 0.000014975 0.000002489 -0.000104548 17 1 0.000020236 -0.000079159 -0.000071995 18 8 0.000124333 -0.000251598 -0.000733306 19 8 0.000100125 0.000542503 0.001390087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390087 RMS 0.000339394 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014964157 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 9.67853 # 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 3.172298 0.285384 -0.343173 2 6 0 2.145110 1.196750 -0.081454 3 6 0 0.874923 0.733954 0.276488 4 6 0 0.630198 -0.652374 0.367341 5 6 0 1.667576 -1.560660 0.113270 6 6 0 2.933562 -1.089423 -0.242573 7 1 0 4.158827 0.646695 -0.628630 8 1 0 2.333749 2.266475 -0.164704 9 1 0 1.487716 -2.631118 0.190364 10 1 0 3.737234 -1.796414 -0.445443 11 16 0 -1.905118 -0.271560 -0.473560 12 6 0 -0.278234 1.670548 0.506974 13 1 0 -0.636342 1.647918 1.554086 14 1 0 -0.059073 2.719881 0.223117 15 6 0 -0.742371 -1.105965 0.689813 16 1 0 -0.879580 -2.198000 0.600968 17 1 0 -1.017136 -0.874446 1.738613 18 8 0 -1.355222 1.328042 -0.371197 19 8 0 -3.216417 -0.379960 0.159133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397927 0.000000 3 C 2.421389 1.398455 0.000000 4 C 2.801160 2.432209 1.410692 0.000000 5 C 2.424955 2.805221 2.433144 1.402030 0.000000 6 C 1.399003 2.423675 2.798592 2.422497 1.396928 7 H 1.088701 2.158012 3.407473 3.889828 3.410156 8 H 2.158642 1.089416 2.161352 3.421234 3.894614 9 H 3.410053 3.893408 3.421497 2.163813 1.088198 10 H 2.159513 3.409747 3.888029 3.409270 2.156670 11 S 5.109535 4.325972 3.049961 2.698140 3.843213 12 C 3.814132 2.538372 1.503364 2.498142 3.792345 13 H 4.467866 3.258070 2.179796 2.881637 4.204635 14 H 4.085244 2.696501 2.195246 3.444996 4.616970 15 C 4.281069 3.772917 2.484307 1.481107 2.519324 16 H 4.845237 4.597693 3.432190 2.173240 2.670591 17 H 4.819792 4.195509 2.881778 2.154857 3.212523 18 O 4.646112 3.514757 2.397078 2.899892 4.209110 19 O 6.442878 5.593735 4.241891 3.861865 5.024891 6 7 8 9 10 6 C 0.000000 7 H 2.159727 0.000000 8 H 3.409969 2.483913 0.000000 9 H 2.157482 4.306929 4.982797 0.000000 10 H 1.089441 2.485977 4.307627 2.482199 0.000000 11 S 4.912746 6.135036 4.950254 4.185646 5.844836 12 C 4.300569 4.693120 2.762017 4.660810 5.389890 13 H 4.844092 5.362867 3.486875 4.968049 5.915210 14 H 4.866572 4.776427 2.466086 5.570172 5.937663 15 C 3.792374 5.369530 4.643928 2.747514 4.672515 16 H 4.059625 5.915213 5.553673 2.441368 4.750918 17 H 4.424853 5.891375 4.971562 3.428886 5.312642 18 O 4.924870 5.561945 3.812060 4.906383 5.975018 19 O 6.203784 7.487911 6.157340 5.215127 7.122157 11 12 13 14 15 11 S 0.000000 12 C 2.716612 0.000000 13 H 3.066844 1.106886 0.000000 14 H 3.583568 1.108921 1.803836 0.000000 15 C 1.844356 2.820971 2.888266 3.914307 0.000000 16 H 2.432594 3.916136 3.969721 5.000156 1.104202 17 H 2.458799 2.922311 2.557611 4.016690 1.108638 18 O 1.694577 1.431222 2.079861 1.992593 2.725016 19 O 1.459984 3.599791 3.565805 4.425147 2.632414 16 17 18 19 16 H 0.000000 17 H 1.750701 0.000000 18 O 3.688402 3.068639 0.000000 19 O 2.993542 2.752473 2.581195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452158 0.7051451 0.5791700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1916380728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000233 -0.000172 -0.000182 Rot= 1.000000 -0.000202 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772563908714E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253950 0.000137429 0.000587888 2 6 0.000093599 0.000023686 0.000306694 3 6 0.000029845 -0.000067457 -0.000190171 4 6 0.000042535 -0.000087295 -0.000443310 5 6 0.000204452 0.000022195 -0.000237131 6 6 0.000266112 0.000108615 0.000321807 7 1 0.000011977 0.000013488 0.000090884 8 1 0.000002791 0.000000865 0.000042542 9 1 0.000021552 0.000004214 -0.000039075 10 1 0.000025648 0.000017461 0.000047262 11 16 -0.001203826 0.000051135 0.000172662 12 6 -0.000058259 -0.000114992 -0.000363027 13 1 -0.000017768 -0.000009516 -0.000036775 14 1 -0.000004841 -0.000009285 -0.000028660 15 6 0.000024816 -0.000295571 -0.000650777 16 1 0.000014175 0.000004097 -0.000097965 17 1 0.000018971 -0.000074775 -0.000069112 18 8 0.000136611 -0.000259126 -0.000729875 19 8 0.000137660 0.000534831 0.001316139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316139 RMS 0.000321748 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015770735 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 9.94765 # 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 3.177100 0.288015 -0.332032 2 6 0 2.147061 1.197519 -0.075509 3 6 0 0.874943 0.732625 0.273158 4 6 0 0.630806 -0.654015 0.359012 5 6 0 1.670879 -1.560525 0.108803 6 6 0 2.938906 -1.087299 -0.236775 7 1 0 4.165340 0.651028 -0.609246 8 1 0 2.335058 2.267646 -0.154982 9 1 0 1.491566 -2.631380 0.181625 10 1 0 3.744678 -1.793019 -0.435652 11 16 0 -1.912978 -0.271223 -0.472810 12 6 0 -0.279454 1.668463 0.500071 13 1 0 -0.640721 1.645891 1.546072 14 1 0 -0.060133 2.717831 0.216519 15 6 0 -0.741486 -1.111465 0.677408 16 1 0 -0.876718 -2.203034 0.578924 17 1 0 -1.014205 -0.890193 1.729184 18 8 0 -1.353020 1.324459 -0.381795 19 8 0 -3.215908 -0.372357 0.178653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397849 0.000000 3 C 2.421540 1.398563 0.000000 4 C 2.801530 2.432286 1.410583 0.000000 5 C 2.424899 2.804911 2.432912 1.402183 0.000000 6 C 1.399035 2.423514 2.798589 2.422813 1.396875 7 H 1.088690 2.158003 3.407639 3.890191 3.410117 8 H 2.158546 1.089417 2.161371 3.421222 3.894304 9 H 3.409946 3.893104 3.421276 2.163873 1.088204 10 H 2.159534 3.409605 3.888016 3.409548 2.156647 11 S 5.122642 4.335778 3.055599 2.703572 3.852870 12 C 3.813895 2.537924 1.503302 2.498475 3.792526 13 H 4.466190 3.256116 2.179817 2.883654 4.205988 14 H 4.084677 2.695985 2.195135 3.444858 4.616528 15 C 4.281685 3.773857 2.485343 1.481156 2.518824 16 H 4.844440 4.597313 3.432187 2.172660 2.669098 17 H 4.817034 4.196315 2.884863 2.153883 3.206969 18 O 4.647437 3.515749 2.396466 2.898054 4.208061 19 O 6.447281 5.593795 4.238511 3.861226 5.029643 6 7 8 9 10 6 C 0.000000 7 H 2.159782 0.000000 8 H 3.409836 2.483896 0.000000 9 H 2.157322 4.306826 4.982493 0.000000 10 H 1.089431 2.486053 4.307529 2.482014 0.000000 11 S 4.925696 6.149399 4.959100 4.193990 5.858867 12 C 4.300583 4.692756 2.761121 4.661177 5.389905 13 H 4.843821 5.360352 3.483593 4.970252 5.914817 14 H 4.866079 4.775791 2.465282 5.569833 5.937144 15 C 3.792309 5.370177 4.645039 2.746355 4.672161 16 H 4.058228 5.914370 5.553476 2.439281 4.749187 17 H 4.419381 5.888234 4.973890 3.421338 5.305523 18 O 4.925265 5.563949 3.813523 4.904872 5.975625 19 O 6.210109 7.493392 6.155822 5.221446 7.130596 11 12 13 14 15 11 S 0.000000 12 C 2.716115 0.000000 13 H 3.061021 1.106861 0.000000 14 H 3.583664 1.108908 1.803843 0.000000 15 C 1.844289 2.823636 2.892705 3.916652 0.000000 16 H 2.431435 3.918090 3.975588 5.001306 1.104315 17 H 2.457579 2.932115 2.569970 4.026940 1.108859 18 O 1.693528 1.431282 2.080231 1.992742 2.725731 19 O 1.460225 3.590406 3.546089 4.416968 2.630171 16 17 18 19 16 H 0.000000 17 H 1.750871 0.000000 18 O 3.686876 3.078264 0.000000 19 O 2.997233 2.742224 2.581402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3519763 0.7037117 0.5780098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1623166259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774201781596E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227389 0.000129512 0.000557337 2 6 0.000080590 0.000024266 0.000309571 3 6 0.000025465 -0.000061469 -0.000165339 4 6 0.000036430 -0.000078933 -0.000410738 5 6 0.000185463 0.000022885 -0.000234761 6 6 0.000235433 0.000105271 0.000286132 7 1 0.000009232 0.000012168 0.000086063 8 1 0.000001846 0.000000332 0.000043039 9 1 0.000019888 0.000004824 -0.000038802 10 1 0.000022892 0.000016227 0.000041280 11 16 -0.001122434 0.000032709 0.000180347 12 6 -0.000062499 -0.000108251 -0.000348659 13 1 -0.000018644 -0.000008457 -0.000036460 14 1 -0.000005156 -0.000008921 -0.000027796 15 6 0.000020177 -0.000279504 -0.000607912 16 1 0.000013409 0.000005632 -0.000091874 17 1 0.000017887 -0.000070714 -0.000066508 18 8 0.000142365 -0.000262932 -0.000716650 19 8 0.000170267 0.000525355 0.001241730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241730 RMS 0.000304700 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016658244 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 10.21678 # 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 3.181644 0.290661 -0.320880 2 6 0 2.148885 1.198316 -0.069224 3 6 0 0.874889 0.731331 0.270095 4 6 0 0.631353 -0.655614 0.350847 5 6 0 1.674008 -1.560352 0.104151 6 6 0 2.943951 -1.085155 -0.231320 7 1 0 4.171521 0.655362 -0.589874 8 1 0 2.336267 2.268841 -0.144684 9 1 0 1.495234 -2.631598 0.172513 10 1 0 3.751695 -1.789614 -0.426582 11 16 0 -1.920665 -0.271000 -0.471981 12 6 0 -0.280808 1.666408 0.493081 13 1 0 -0.645522 1.644029 1.537859 14 1 0 -0.061309 2.715779 0.209741 15 6 0 -0.740640 -1.116957 0.665152 16 1 0 -0.873870 -2.207967 0.557017 17 1 0 -1.011347 -0.905944 1.719782 18 8 0 -1.350652 1.320654 -0.392739 19 8 0 -3.214931 -0.364484 0.198168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397770 0.000000 3 C 2.421685 1.398669 0.000000 4 C 2.801899 2.432369 1.410478 0.000000 5 C 2.424844 2.804606 2.432682 1.402334 0.000000 6 C 1.399067 2.423354 2.798581 2.423125 1.396820 7 H 1.088679 2.157993 3.407799 3.890553 3.410078 8 H 2.158450 1.089418 2.161389 3.421217 3.893999 9 H 3.409841 3.892806 3.421059 2.163933 1.088210 10 H 2.159554 3.409462 3.887998 3.409822 2.156622 11 S 5.135353 4.345381 3.061122 2.708832 3.862128 12 C 3.813632 2.537460 1.503239 2.498811 3.792698 13 H 4.464719 3.254241 2.179884 2.885786 4.207588 14 H 4.084055 2.695454 2.195027 3.444703 4.616034 15 C 4.282285 3.774804 2.486398 1.481212 2.518303 16 H 4.843660 4.596954 3.432195 2.172096 2.667616 17 H 4.814285 4.197084 2.887932 2.152930 3.201507 18 O 4.648415 3.516587 2.395764 2.896014 4.206622 19 O 6.450954 5.593242 4.234692 3.860307 5.033952 6 7 8 9 10 6 C 0.000000 7 H 2.159835 0.000000 8 H 3.409703 2.483882 0.000000 9 H 2.157162 4.306722 4.982194 0.000000 10 H 1.089422 2.486126 4.307431 2.481828 0.000000 11 S 4.938143 6.163341 4.967835 4.201923 5.872301 12 C 4.300573 4.692360 2.760209 4.661539 5.389893 13 H 4.843836 5.358042 3.480288 4.972724 5.914765 14 H 4.865513 4.775097 2.464497 5.569439 5.936537 15 C 3.792214 5.370804 4.646162 2.745171 4.671769 16 H 4.056838 5.913542 5.553304 2.437203 4.747456 17 H 4.413989 5.885092 4.976145 3.413923 5.298520 18 O 4.925199 5.565597 3.814966 4.902945 5.975689 19 O 6.215758 7.498051 6.153678 5.227439 7.138290 11 12 13 14 15 11 S 0.000000 12 C 2.715515 0.000000 13 H 3.054960 1.106832 0.000000 14 H 3.583684 1.108891 1.803843 0.000000 15 C 1.844227 2.826336 2.897190 3.919024 0.000000 16 H 2.430321 3.920025 3.981465 5.002412 1.104421 17 H 2.456387 2.942019 2.582496 4.037285 1.109077 18 O 1.692500 1.431359 2.080622 1.992927 2.726388 19 O 1.460467 3.580582 3.525728 4.408342 2.628004 16 17 18 19 16 H 0.000000 17 H 1.751053 0.000000 18 O 3.685176 3.087978 0.000000 19 O 3.001295 2.732082 2.581549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584374 0.7023754 0.5769461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1379027449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000195 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775752018665E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203318 0.000121414 0.000527600 2 6 0.000068277 0.000023826 0.000307714 3 6 0.000021290 -0.000056334 -0.000145191 4 6 0.000031124 -0.000071715 -0.000381120 5 6 0.000169079 0.000023321 -0.000229911 6 6 0.000208743 0.000101538 0.000255924 7 1 0.000006710 0.000010874 0.000081423 8 1 0.000000897 -0.000000256 0.000042865 9 1 0.000018478 0.000005374 -0.000038095 10 1 0.000020450 0.000015141 0.000036298 11 16 -0.001045665 0.000018626 0.000186810 12 6 -0.000065088 -0.000101708 -0.000334526 13 1 -0.000018937 -0.000007401 -0.000035919 14 1 -0.000005338 -0.000008573 -0.000027040 15 6 0.000016034 -0.000264532 -0.000568308 16 1 0.000012673 0.000007169 -0.000086220 17 1 0.000016954 -0.000066934 -0.000064212 18 8 0.000142646 -0.000263151 -0.000695207 19 8 0.000198354 0.000513321 0.001167115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167115 RMS 0.000288053 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017654461 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.48592 # 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 3.185950 0.293311 -0.309714 2 6 0 2.150575 1.199126 -0.062660 3 6 0 0.874757 0.730062 0.267240 4 6 0 0.631841 -0.657181 0.342817 5 6 0 1.676991 -1.560148 0.099352 6 6 0 2.948735 -1.082995 -0.226143 7 1 0 4.177392 0.659685 -0.570504 8 1 0 2.337358 2.270046 -0.133916 9 1 0 1.498759 -2.631775 0.163099 10 1 0 3.758349 -1.786200 -0.418102 11 16 0 -1.928186 -0.270872 -0.471073 12 6 0 -0.282277 1.664386 0.485997 13 1 0 -0.650645 1.642348 1.529467 14 1 0 -0.062583 2.713721 0.202754 15 6 0 -0.739829 -1.122453 0.653010 16 1 0 -0.871035 -2.212807 0.535185 17 1 0 -1.008546 -0.921734 1.710382 18 8 0 -1.348183 1.316658 -0.403932 19 8 0 -3.213498 -0.356363 0.217649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397690 0.000000 3 C 2.421826 1.398773 0.000000 4 C 2.802268 2.432456 1.410377 0.000000 5 C 2.424790 2.804305 2.432454 1.402485 0.000000 6 C 1.399098 2.423193 2.798569 2.423434 1.396766 7 H 1.088668 2.157982 3.407956 3.890915 3.410040 8 H 2.158354 1.089419 2.161406 3.421216 3.893698 9 H 3.409736 3.892510 3.420844 2.163993 1.088216 10 H 2.159573 3.409318 3.887978 3.410093 2.156597 11 S 5.147692 4.354766 3.066507 2.713925 3.871036 12 C 3.813345 2.536978 1.503177 2.499156 3.792868 13 H 4.463401 3.252407 2.179985 2.888035 4.209407 14 H 4.083378 2.694905 2.194919 3.444535 4.615493 15 C 4.282869 3.775758 2.487472 1.481275 2.517763 16 H 4.842894 4.596612 3.432210 2.171547 2.666150 17 H 4.811541 4.197830 2.891007 2.151997 3.196107 18 O 4.649138 3.517327 2.395001 2.893816 4.204877 19 O 6.453923 5.592084 4.230438 3.859118 5.037855 6 7 8 9 10 6 C 0.000000 7 H 2.159888 0.000000 8 H 3.409571 2.483867 0.000000 9 H 2.157002 4.306618 4.981899 0.000000 10 H 1.089413 2.486197 4.307332 2.481641 0.000000 11 S 4.950141 6.176884 4.976424 4.209512 5.885211 12 C 4.300544 4.691935 2.759275 4.661904 5.389860 13 H 4.844089 5.355879 3.476925 4.975443 5.914998 14 H 4.864879 4.774346 2.463719 5.568994 5.935847 15 C 3.792093 5.371411 4.647298 2.743964 4.671343 16 H 4.055458 5.912730 5.553148 2.435140 4.745730 17 H 4.408651 5.881945 4.978350 3.406597 5.291601 18 O 4.924779 5.566986 3.816421 4.900686 5.975333 19 O 6.220777 7.501919 6.150904 5.233148 7.145297 11 12 13 14 15 11 S 0.000000 12 C 2.714815 0.000000 13 H 3.048718 1.106802 0.000000 14 H 3.583617 1.108872 1.803836 0.000000 15 C 1.844166 2.829084 2.901768 3.921432 0.000000 16 H 2.429246 3.921949 3.987404 5.003478 1.104522 17 H 2.455221 2.952051 2.595254 4.047756 1.109295 18 O 1.691497 1.431448 2.081025 1.993144 2.726992 19 O 1.460710 3.570363 3.504843 4.399307 2.625924 16 17 18 19 16 H 0.000000 17 H 1.751247 0.000000 18 O 3.683305 3.097754 0.000000 19 O 3.005719 2.722078 2.581620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646061 0.7011282 0.5759704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1178394871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777216484547E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181437 0.000113170 0.000498454 2 6 0.000056729 0.000022541 0.000301750 3 6 0.000017471 -0.000051854 -0.000128992 4 6 0.000026520 -0.000065413 -0.000353974 5 6 0.000154867 0.000023545 -0.000222855 6 6 0.000185353 0.000097376 0.000230434 7 1 0.000004377 0.000009600 0.000076921 8 1 -0.000000029 -0.000000869 0.000042105 9 1 0.000017270 0.000005855 -0.000037002 10 1 0.000018262 0.000014161 0.000032175 11 16 -0.000973076 0.000008413 0.000192108 12 6 -0.000066136 -0.000095277 -0.000320388 13 1 -0.000018744 -0.000006362 -0.000035129 14 1 -0.000005395 -0.000008228 -0.000026336 15 6 0.000012293 -0.000250366 -0.000531521 16 1 0.000011960 0.000008765 -0.000080935 17 1 0.000016152 -0.000063385 -0.000062227 18 8 0.000138456 -0.000260013 -0.000667052 19 8 0.000222232 0.000498341 0.001092464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092464 RMS 0.000271664 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018789276 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.75506 # 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 3.190035 0.295957 -0.298531 2 6 0 2.152129 1.199939 -0.055875 3 6 0 0.874543 0.728808 0.264542 4 6 0 0.632276 -0.658724 0.334894 5 6 0 1.679853 -1.559917 0.094437 6 6 0 2.953294 -1.080825 -0.221184 7 1 0 4.182972 0.663988 -0.551122 8 1 0 2.338314 2.271245 -0.122771 9 1 0 1.502176 -2.631913 0.153449 10 1 0 3.764698 -1.782780 -0.410089 11 16 0 -1.935552 -0.270816 -0.470088 12 6 0 -0.283840 1.662398 0.478814 13 1 0 -0.656000 1.640863 1.520917 14 1 0 -0.063934 2.711657 0.195533 15 6 0 -0.739048 -1.127965 0.640943 16 1 0 -0.868212 -2.217561 0.513361 17 1 0 -1.005786 -0.937605 1.700956 18 8 0 -1.345670 1.312504 -0.415290 19 8 0 -3.211619 -0.348021 0.237077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397610 0.000000 3 C 2.421965 1.398877 0.000000 4 C 2.802637 2.432546 1.410280 0.000000 5 C 2.424736 2.804005 2.432226 1.402635 0.000000 6 C 1.399128 2.423031 2.798555 2.423741 1.396710 7 H 1.088657 2.157971 3.408110 3.891277 3.410001 8 H 2.158259 1.089420 2.161422 3.421219 3.893399 9 H 3.409630 3.892216 3.420631 2.164053 1.088222 10 H 2.159591 3.409173 3.887955 3.410362 2.156570 11 S 5.159681 4.363924 3.071737 2.718862 3.879642 12 C 3.813035 2.536475 1.503115 2.499518 3.793040 13 H 4.462191 3.250581 2.180112 2.890399 4.211419 14 H 4.082649 2.694333 2.194810 3.444357 4.614906 15 C 4.283440 3.776717 2.488566 1.481345 2.517207 16 H 4.842139 4.596281 3.432230 2.171011 2.664700 17 H 4.808798 4.198568 2.894107 2.151081 3.190741 18 O 4.649690 3.518017 2.394205 2.891502 4.202905 19 O 6.456218 5.590330 4.225759 3.857672 5.041382 6 7 8 9 10 6 C 0.000000 7 H 2.159940 0.000000 8 H 3.409437 2.483852 0.000000 9 H 2.156843 4.306513 4.981605 0.000000 10 H 1.089404 2.486266 4.307231 2.481453 0.000000 11 S 4.961743 6.190054 4.984841 4.216818 5.897668 12 C 4.300502 4.691482 2.758313 4.662277 5.389811 13 H 4.844534 5.353810 3.473472 4.978384 5.915462 14 H 4.864180 4.773537 2.462941 5.568502 5.935079 15 C 3.791949 5.372001 4.648445 2.742735 4.670886 16 H 4.054089 5.911930 5.553004 2.433098 4.744012 17 H 4.403346 5.878790 4.980532 3.399313 5.284728 18 O 4.924103 5.568205 3.817917 4.898175 5.974669 19 O 6.225204 7.505025 6.147503 5.238609 7.151668 11 12 13 14 15 11 S 0.000000 12 C 2.714016 0.000000 13 H 3.042346 1.106772 0.000000 14 H 3.583455 1.108851 1.803825 0.000000 15 C 1.844103 2.831894 2.906485 3.923883 0.000000 16 H 2.428210 3.923872 3.993450 5.004505 1.104618 17 H 2.454079 2.962238 2.608306 4.058386 1.109510 18 O 1.690523 1.431548 2.081432 1.993384 2.727546 19 O 1.460955 3.559791 3.483546 4.389906 2.623934 16 17 18 19 16 H 0.000000 17 H 1.751456 0.000000 18 O 3.681266 3.107572 0.000000 19 O 3.010493 2.712241 2.581606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3704881 0.6999624 0.5750745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1015907987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000167 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778596254211E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161478 0.000104823 0.000469711 2 6 0.000045979 0.000020586 0.000292286 3 6 0.000014129 -0.000047861 -0.000116038 4 6 0.000022529 -0.000059841 -0.000328858 5 6 0.000142438 0.000023587 -0.000213870 6 6 0.000164683 0.000092783 0.000208922 7 1 0.000002205 0.000008343 0.000072516 8 1 -0.000000914 -0.000001484 0.000040839 9 1 0.000016223 0.000006266 -0.000035576 10 1 0.000016275 0.000013252 0.000028776 11 16 -0.000904227 0.000001526 0.000196305 12 6 -0.000065810 -0.000088903 -0.000306045 13 1 -0.000018156 -0.000005352 -0.000034091 14 1 -0.000005339 -0.000007877 -0.000025637 15 6 0.000008863 -0.000236765 -0.000497094 16 1 0.000011269 0.000010457 -0.000075944 17 1 0.000015458 -0.000060015 -0.000060547 18 8 0.000130745 -0.000253821 -0.000633570 19 8 0.000242173 0.000480296 0.001017913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017913 RMS 0.000255437 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020096719 at pt 95 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.02420 # 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 3.193914 0.298589 -0.287326 2 6 0 2.153544 1.200743 -0.048920 3 6 0 0.874246 0.727562 0.261948 4 6 0 0.632662 -0.660250 0.327049 5 6 0 1.682615 -1.559664 0.089440 6 6 0 2.957661 -1.078651 -0.216386 7 1 0 4.188282 0.668260 -0.531717 8 1 0 2.339124 2.272425 -0.111340 9 1 0 1.505515 -2.632016 0.143625 10 1 0 3.770792 -1.779359 -0.402425 11 16 0 -1.942775 -0.270814 -0.469026 12 6 0 -0.285482 1.660448 0.471529 13 1 0 -0.661505 1.639584 1.512227 14 1 0 -0.065344 2.709584 0.188059 15 6 0 -0.738295 -1.133500 0.628914 16 1 0 -0.865400 -2.222233 0.491473 17 1 0 -1.003055 -0.953597 1.691470 18 8 0 -1.343162 1.308224 -0.426739 19 8 0 -3.209303 -0.339488 0.256438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397530 0.000000 3 C 2.422102 1.398979 0.000000 4 C 2.803006 2.432639 1.410185 0.000000 5 C 2.424682 2.803706 2.431999 1.402785 0.000000 6 C 1.399156 2.422868 2.798540 2.424047 1.396655 7 H 1.088646 2.157960 3.408262 3.891639 3.409963 8 H 2.158163 1.089421 2.161438 3.421225 3.893099 9 H 3.409525 3.891922 3.420419 2.164112 1.088228 10 H 2.159607 3.409027 3.887933 3.410630 2.156543 11 S 5.171345 4.372848 3.076798 2.723650 3.887991 12 C 3.812705 2.535950 1.503054 2.499900 3.793220 13 H 4.461045 3.248732 2.180255 2.892879 4.213598 14 H 4.081868 2.693737 2.194699 3.444171 4.614278 15 C 4.283999 3.777682 2.489679 1.481421 2.516635 16 H 4.841395 4.595956 3.432249 2.170487 2.663270 17 H 4.806054 4.199316 2.897255 2.150178 3.185379 18 O 4.650146 3.518700 2.393399 2.889111 4.200779 19 O 6.457864 5.587994 4.220663 3.855978 5.044559 6 7 8 9 10 6 C 0.000000 7 H 2.159991 0.000000 8 H 3.409301 2.483837 0.000000 9 H 2.156683 4.306408 4.981311 0.000000 10 H 1.089396 2.486334 4.307129 2.481264 0.000000 11 S 4.972998 6.202874 4.993061 4.223899 5.909737 12 C 4.300450 4.691002 2.757319 4.662665 5.389752 13 H 4.845128 5.351786 3.469904 4.981527 5.916107 14 H 4.863421 4.772673 2.462156 5.567968 5.934241 15 C 3.791785 5.372575 4.649603 2.741485 4.670402 16 H 4.052732 5.911139 5.552864 2.431082 4.742306 17 H 4.398047 5.875624 4.982720 3.392025 5.277867 18 O 4.923261 5.569331 3.819475 4.895485 5.973800 19 O 6.229075 7.507397 6.143484 5.243846 7.157447 11 12 13 14 15 11 S 0.000000 12 C 2.713123 0.000000 13 H 3.035891 1.106743 0.000000 14 H 3.583194 1.108830 1.803810 0.000000 15 C 1.844037 2.834776 2.911380 3.926387 0.000000 16 H 2.427206 3.925801 3.999642 5.005494 1.104710 17 H 2.452959 2.972608 2.621712 4.069207 1.109725 18 O 1.689581 1.431654 2.081836 1.993642 2.728055 19 O 1.461200 3.548907 3.461937 4.380182 2.622036 16 17 18 19 16 H 0.000000 17 H 1.751678 0.000000 18 O 3.679061 3.117421 0.000000 19 O 3.015601 2.702587 2.581505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3760878 0.6988710 0.5742505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0886556059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000156 -0.000157 -0.000220 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779891889758E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143205 0.000096444 0.000441204 2 6 0.000036071 0.000018124 0.000279890 3 6 0.000011302 -0.000044227 -0.000105681 4 6 0.000019068 -0.000054822 -0.000305352 5 6 0.000131481 0.000023473 -0.000203248 6 6 0.000146199 0.000087766 0.000190700 7 1 0.000000170 0.000007106 0.000068177 8 1 -0.000001741 -0.000002081 0.000039161 9 1 0.000015300 0.000006603 -0.000033868 10 1 0.000014450 0.000012387 0.000025964 11 16 -0.000838682 -0.000002597 0.000199435 12 6 -0.000064274 -0.000082561 -0.000291339 13 1 -0.000017261 -0.000004384 -0.000032816 14 1 -0.000005183 -0.000007520 -0.000024904 15 6 0.000005697 -0.000223533 -0.000464571 16 1 0.000010593 0.000012277 -0.000071174 17 1 0.000014854 -0.000056778 -0.000059156 18 8 0.000120386 -0.000244934 -0.000596027 19 8 0.000258366 0.000459257 0.000943603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943603 RMS 0.000239318 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021613346 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 11.29335 # 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 3.197603 0.301199 -0.276095 2 6 0 2.154820 1.201529 -0.041843 3 6 0 0.873866 0.726316 0.259416 4 6 0 0.633002 -0.661764 0.319258 5 6 0 1.685297 -1.559393 0.084389 6 6 0 2.961863 -1.076479 -0.211695 7 1 0 4.193337 0.672493 -0.512276 8 1 0 2.339780 2.273575 -0.099699 9 1 0 1.508802 -2.632087 0.133685 10 1 0 3.776673 -1.775942 -0.395002 11 16 0 -1.949866 -0.270845 -0.467887 12 6 0 -0.287185 1.658538 0.464137 13 1 0 -0.667088 1.638520 1.503414 14 1 0 -0.066792 2.707504 0.180315 15 6 0 -0.737566 -1.139068 0.616883 16 1 0 -0.862597 -2.226822 0.469453 17 1 0 -1.000339 -0.969750 1.681892 18 8 0 -1.340704 1.303848 -0.438216 19 8 0 -3.206558 -0.330796 0.275724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397450 0.000000 3 C 2.422241 1.399081 0.000000 4 C 2.803376 2.432731 1.410093 0.000000 5 C 2.424627 2.803404 2.431773 1.402934 0.000000 6 C 1.399184 2.422703 2.798526 2.424354 1.396600 7 H 1.088636 2.157948 3.408415 3.892001 3.409925 8 H 2.158065 1.089422 2.161452 3.421232 3.892798 9 H 3.409418 3.891627 3.420208 2.164170 1.088234 10 H 2.159624 3.408880 3.887910 3.410898 2.156516 11 S 5.182707 4.381535 3.081682 2.728301 3.896123 12 C 3.812356 2.535401 1.502993 2.500307 3.793412 13 H 4.459923 3.246836 2.180409 2.895473 4.215921 14 H 4.081040 2.693116 2.194584 3.443977 4.613612 15 C 4.284546 3.778652 2.490814 1.481505 2.516046 16 H 4.840656 4.595630 3.432265 2.169973 2.661860 17 H 4.803305 4.200089 2.900470 2.149286 3.179990 18 O 4.650571 3.519413 2.392604 2.886678 4.198564 19 O 6.458885 5.585091 4.215164 3.854045 5.047406 6 7 8 9 10 6 C 0.000000 7 H 2.160041 0.000000 8 H 3.409163 2.483819 0.000000 9 H 2.156522 4.306302 4.981015 0.000000 10 H 1.089388 2.486402 4.307024 2.481075 0.000000 11 S 4.983950 6.215368 5.001070 4.230808 5.921476 12 C 4.300393 4.690495 2.756288 4.663071 5.389686 13 H 4.845833 5.349761 3.466197 4.984850 5.916886 14 H 4.862607 4.771755 2.461359 5.567396 5.933338 15 C 3.791600 5.373133 4.650772 2.740211 4.669890 16 H 4.051388 5.910354 5.552722 2.429097 4.740611 17 H 4.392733 5.872445 4.984939 3.384685 5.270985 18 O 4.922331 5.570431 3.821115 4.892682 5.972815 19 O 6.232418 7.509060 6.138856 5.248879 7.162670 11 12 13 14 15 11 S 0.000000 12 C 2.712139 0.000000 13 H 3.029393 1.106717 0.000000 14 H 3.582833 1.108808 1.803794 0.000000 15 C 1.843965 2.837742 2.916487 3.928949 0.000000 16 H 2.426233 3.927741 4.006016 5.006443 1.104797 17 H 2.451860 2.983189 2.635524 4.080250 1.109938 18 O 1.688673 1.431764 2.082232 1.993911 2.728525 19 O 1.461447 3.537752 3.440106 4.370183 2.620232 16 17 18 19 16 H 0.000000 17 H 1.751916 0.000000 18 O 3.676694 3.127292 0.000000 19 O 3.021027 2.693134 2.581314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814076 0.6978479 0.5734916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0785749952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781103665033E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126418 0.000088077 0.000412799 2 6 0.000026982 0.000015306 0.000265134 3 6 0.000009060 -0.000040826 -0.000097333 4 6 0.000016064 -0.000050245 -0.000283110 5 6 0.000121673 0.000023230 -0.000191284 6 6 0.000129509 0.000082373 0.000175106 7 1 -0.000001738 0.000005891 0.000063881 8 1 -0.000002498 -0.000002644 0.000037135 9 1 0.000014470 0.000006869 -0.000031922 10 1 0.000012751 0.000011547 0.000023636 11 16 -0.000776036 -0.000004491 0.000201496 12 6 -0.000061727 -0.000076249 -0.000276152 13 1 -0.000016136 -0.000003468 -0.000031327 14 1 -0.000004944 -0.000007153 -0.000024103 15 6 0.000002745 -0.000210519 -0.000433510 16 1 0.000009935 0.000014241 -0.000066559 17 1 0.000014321 -0.000053628 -0.000058034 18 8 0.000108188 -0.000233739 -0.000555548 19 8 0.000270964 0.000435425 0.000869695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869695 RMS 0.000223285 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023384587 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 11.56249 # 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 3.201113 0.303779 -0.264834 2 6 0 2.155957 1.202289 -0.034685 3 6 0 0.873403 0.725068 0.256906 4 6 0 0.633302 -0.663269 0.311499 5 6 0 1.687915 -1.559107 0.079311 6 6 0 2.965923 -1.074313 -0.207062 7 1 0 4.198152 0.676677 -0.492790 8 1 0 2.340274 2.274687 -0.087920 9 1 0 1.512057 -2.632127 0.123680 10 1 0 3.782378 -1.772533 -0.387724 11 16 0 -1.956836 -0.270894 -0.466672 12 6 0 -0.288934 1.656673 0.456637 13 1 0 -0.672688 1.637678 1.494493 14 1 0 -0.068262 2.705416 0.172293 15 6 0 -0.736860 -1.144674 0.604815 16 1 0 -0.859801 -2.231328 0.447234 17 1 0 -0.997631 -0.986103 1.672189 18 8 0 -1.338332 1.299405 -0.449670 19 8 0 -3.203391 -0.321976 0.294931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397369 0.000000 3 C 2.422381 1.399183 0.000000 4 C 2.803746 2.432824 1.410003 0.000000 5 C 2.424571 2.803099 2.431547 1.403084 0.000000 6 C 1.399210 2.422535 2.798513 2.424661 1.396545 7 H 1.088625 2.157936 3.408569 3.892363 3.409885 8 H 2.157967 1.089424 2.161467 3.421239 3.892494 9 H 3.409309 3.891328 3.419997 2.164229 1.088240 10 H 2.159639 3.408731 3.887891 3.411166 2.156489 11 S 5.193786 4.389982 3.086382 2.732823 3.904075 12 C 3.811990 2.534828 1.502933 2.500743 3.793619 13 H 4.458794 3.244870 2.180567 2.898179 4.218366 14 H 4.080166 2.692468 2.194464 3.443779 4.612912 15 C 4.285082 3.779628 2.491971 1.481597 2.515441 16 H 4.839920 4.595298 3.432272 2.169467 2.660471 17 H 4.800552 4.200905 2.903773 2.148404 3.174547 18 O 4.651021 3.520185 2.391837 2.884235 4.196318 19 O 6.459301 5.581635 4.209275 3.851879 5.049937 6 7 8 9 10 6 C 0.000000 7 H 2.160092 0.000000 8 H 3.409022 2.483800 0.000000 9 H 2.156362 4.306195 4.980717 0.000000 10 H 1.089380 2.486471 4.306917 2.480885 0.000000 11 S 4.994640 6.227555 5.008851 4.237589 5.932936 12 C 4.300334 4.689962 2.755217 4.663500 5.389617 13 H 4.846614 5.347700 3.462333 4.988333 5.917760 14 H 4.861742 4.770786 2.460546 5.566789 5.932375 15 C 3.791397 5.373676 4.651953 2.738911 4.669352 16 H 4.050055 5.909570 5.552571 2.427146 4.738931 17 H 4.387382 5.869253 4.987218 3.377249 5.264048 18 O 4.921382 5.571562 3.822850 4.889826 5.971793 19 O 6.235258 7.510037 6.133634 5.253721 7.167364 11 12 13 14 15 11 S 0.000000 12 C 2.711071 0.000000 13 H 3.022887 1.106694 0.000000 14 H 3.582374 1.108788 1.803776 0.000000 15 C 1.843887 2.840799 2.921836 3.931576 0.000000 16 H 2.425286 3.929698 4.012601 5.007351 1.104881 17 H 2.450780 2.994007 2.649790 4.091543 1.110150 18 O 1.687802 1.431876 2.082614 1.994187 2.728961 19 O 1.461694 3.526367 3.418136 4.359952 2.618519 16 17 18 19 16 H 0.000000 17 H 1.752169 0.000000 18 O 3.674167 3.137181 0.000000 19 O 3.026754 2.683893 2.581037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864478 0.6968877 0.5727914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0709361688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782231739437E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110945 0.000079802 0.000384424 2 6 0.000018739 0.000012268 0.000248507 3 6 0.000007397 -0.000037578 -0.000090458 4 6 0.000013445 -0.000045995 -0.000261818 5 6 0.000112788 0.000022879 -0.000178250 6 6 0.000114247 0.000076646 0.000161553 7 1 -0.000003531 0.000004702 0.000059604 8 1 -0.000003177 -0.000003163 0.000034837 9 1 0.000013705 0.000007065 -0.000029794 10 1 0.000011147 0.000010723 0.000021680 11 16 -0.000715973 -0.000004676 0.000202559 12 6 -0.000058353 -0.000069978 -0.000260418 13 1 -0.000014848 -0.000002616 -0.000029655 14 1 -0.000004640 -0.000006781 -0.000023210 15 6 -0.000000036 -0.000197604 -0.000403545 16 1 0.000009290 0.000016362 -0.000062034 17 1 0.000013847 -0.000050523 -0.000057158 18 8 0.000094851 -0.000220645 -0.000513134 19 8 0.000280157 0.000409112 0.000796311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796311 RMS 0.000207342 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025474361 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 11.83164 # 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 3.204454 0.306322 -0.253539 2 6 0 2.156957 1.203016 -0.027484 3 6 0 0.872858 0.723812 0.254386 4 6 0 0.633564 -0.664770 0.303753 5 6 0 1.690483 -1.558810 0.074232 6 6 0 2.969860 -1.072161 -0.202444 7 1 0 4.202738 0.680804 -0.473253 8 1 0 2.340605 2.275752 -0.076067 9 1 0 1.515299 -2.632140 0.113661 10 1 0 3.787936 -1.769139 -0.380503 11 16 0 -1.963694 -0.270943 -0.465382 12 6 0 -0.290716 1.654854 0.449027 13 1 0 -0.678250 1.637062 1.485479 14 1 0 -0.069737 2.703323 0.163985 15 6 0 -0.736173 -1.150323 0.592675 16 1 0 -0.857012 -2.235745 0.424752 17 1 0 -0.994924 -1.002690 1.662327 18 8 0 -1.336077 1.294923 -0.461057 19 8 0 -3.199809 -0.313062 0.314055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397287 0.000000 3 C 2.422524 1.399285 0.000000 4 C 2.804116 2.432914 1.409914 0.000000 5 C 2.424512 2.802789 2.431322 1.403234 0.000000 6 C 1.399235 2.422365 2.798504 2.424970 1.396489 7 H 1.088614 2.157924 3.408725 3.892725 3.409844 8 H 2.157866 1.089425 2.161480 3.421245 3.892186 9 H 3.409199 3.891024 3.419787 2.164287 1.088247 10 H 2.159654 3.408580 3.887874 3.411436 2.156462 11 S 5.204600 4.398190 3.090895 2.737228 3.911878 12 C 3.811607 2.534230 1.502874 2.501210 3.793844 13 H 4.457628 3.242816 2.180724 2.900994 4.220914 14 H 4.079248 2.691793 2.194339 3.443576 4.612180 15 C 4.285608 3.780609 2.493151 1.481695 2.514817 16 H 4.839183 4.594955 3.432267 2.168969 2.659105 17 H 4.797794 4.201780 2.907183 2.147530 3.169025 18 O 4.651540 3.521040 2.391113 2.881808 4.194090 19 O 6.459131 5.577641 4.203009 3.849487 5.052163 6 7 8 9 10 6 C 0.000000 7 H 2.160141 0.000000 8 H 3.408878 2.483778 0.000000 9 H 2.156201 4.306088 4.980414 0.000000 10 H 1.089372 2.486540 4.306807 2.480695 0.000000 11 S 5.005101 6.239452 5.016394 4.244282 5.944160 12 C 4.300276 4.689403 2.754103 4.663955 5.389550 13 H 4.847441 5.345569 3.458300 4.991957 5.918692 14 H 4.860833 4.769769 2.459713 5.566151 5.931359 15 C 3.791174 5.374204 4.653146 2.737583 4.668787 16 H 4.048735 5.908785 5.552403 2.425236 4.737267 17 H 4.381975 5.866050 4.989584 3.369672 5.257028 18 O 4.920473 5.572770 3.824688 4.886969 5.970802 19 O 6.237612 7.510347 6.127832 5.258376 7.171551 11 12 13 14 15 11 S 0.000000 12 C 2.709925 0.000000 13 H 3.016406 1.106676 0.000000 14 H 3.581820 1.108768 1.803759 0.000000 15 C 1.843801 2.843956 2.927451 3.934272 0.000000 16 H 2.424362 3.931672 4.019420 5.008213 1.104963 17 H 2.449717 3.005087 2.664555 4.103112 1.110361 18 O 1.686967 1.431986 2.082978 1.994464 2.729370 19 O 1.461942 3.514787 3.396097 4.349534 2.616894 16 17 18 19 16 H 0.000000 17 H 1.752437 0.000000 18 O 3.671482 3.147089 0.000000 19 O 3.032765 2.674872 2.580679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912071 0.6959859 0.5721446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653748834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783276287638E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096654 0.000071652 0.000356017 2 6 0.000011321 0.000009131 0.000230511 3 6 0.000006316 -0.000034397 -0.000084619 4 6 0.000011157 -0.000042032 -0.000241214 5 6 0.000104571 0.000022451 -0.000164417 6 6 0.000100171 0.000070673 0.000149523 7 1 -0.000005220 0.000003548 0.000055325 8 1 -0.000003772 -0.000003630 0.000032331 9 1 0.000012983 0.000007196 -0.000027531 10 1 0.000009616 0.000009906 0.000020006 11 16 -0.000658171 -0.000003656 0.000202619 12 6 -0.000054344 -0.000063779 -0.000244116 13 1 -0.000013453 -0.000001836 -0.000027835 14 1 -0.000004289 -0.000006404 -0.000022211 15 6 -0.000002674 -0.000184687 -0.000374349 16 1 0.000008656 0.000018643 -0.000057540 17 1 0.000013419 -0.000047436 -0.000056503 18 8 0.000081006 -0.000206044 -0.000469629 19 8 0.000286052 0.000380701 0.000723631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723631 RMS 0.000191512 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027961475 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 12.10079 # 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 3.207635 0.308822 -0.242211 2 6 0 2.157821 1.203706 -0.020271 3 6 0 0.872234 0.722547 0.251827 4 6 0 0.633792 -0.666266 0.296005 5 6 0 1.693011 -1.558506 0.069176 6 6 0 2.973689 -1.070027 -0.197804 7 1 0 4.207104 0.684866 -0.453662 8 1 0 2.340769 2.276764 -0.064195 9 1 0 1.518540 -2.632128 0.103671 10 1 0 3.793370 -1.765766 -0.373263 11 16 0 -1.970448 -0.270980 -0.464015 12 6 0 -0.292518 1.653086 0.441308 13 1 0 -0.683732 1.636679 1.476386 14 1 0 -0.071202 2.701227 0.155390 15 6 0 -0.735505 -1.156017 0.580432 16 1 0 -0.854230 -2.240068 0.401948 17 1 0 -0.992211 -1.019544 1.652275 18 8 0 -1.333966 1.290426 -0.472342 19 8 0 -3.195815 -0.304085 0.333095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397206 0.000000 3 C 2.422672 1.399388 0.000000 4 C 2.804486 2.433000 1.409825 0.000000 5 C 2.424451 2.802474 2.431098 1.403384 0.000000 6 C 1.399259 2.422192 2.798499 2.425281 1.396433 7 H 1.088604 2.157911 3.408884 3.893086 3.409801 8 H 2.157763 1.089428 2.161493 3.421248 3.891872 9 H 3.409086 3.890715 3.419577 2.164344 1.088253 10 H 2.159670 3.408428 3.887861 3.411708 2.156436 11 S 5.215162 4.406157 3.095217 2.741523 3.919560 12 C 3.811210 2.533607 1.502816 2.501711 3.794092 13 H 4.456402 3.240659 2.180874 2.903915 4.223547 14 H 4.078291 2.691091 2.194208 3.443370 4.611421 15 C 4.286123 3.781597 2.494355 1.481799 2.514174 16 H 4.838443 4.594594 3.432244 2.168475 2.657763 17 H 4.795033 4.202732 2.910720 2.146663 3.163400 18 O 4.652166 3.521998 2.390445 2.879422 4.191926 19 O 6.458390 5.573125 4.196379 3.846874 5.054091 6 7 8 9 10 6 C 0.000000 7 H 2.160191 0.000000 8 H 3.408731 2.483753 0.000000 9 H 2.156039 4.305978 4.980106 0.000000 10 H 1.089365 2.486611 4.306694 2.480504 0.000000 11 S 5.015360 6.251072 5.023689 4.250921 5.955184 12 C 4.300223 4.688819 2.752945 4.664439 5.389486 13 H 4.848287 5.343342 3.454085 4.995704 5.919651 14 H 4.859882 4.768706 2.458859 5.565486 5.930296 15 C 3.790932 5.374717 4.654352 2.736224 4.668193 16 H 4.047426 5.907995 5.552213 2.423369 4.735620 17 H 4.376494 5.862838 4.992061 3.361915 5.249898 18 O 4.919654 5.574093 3.826634 4.884159 5.969899 19 O 6.239494 7.510008 6.121468 5.262847 7.175245 11 12 13 14 15 11 S 0.000000 12 C 2.708707 0.000000 13 H 3.009976 1.106663 0.000000 14 H 3.581175 1.108751 1.803742 0.000000 15 C 1.843705 2.847219 2.933354 3.937041 0.000000 16 H 2.423457 3.933665 4.026493 5.009023 1.105042 17 H 2.448669 3.016449 2.679854 4.114980 1.110572 18 O 1.686169 1.432094 2.083324 1.994738 2.729757 19 O 1.462191 3.503050 3.374054 4.338973 2.615356 16 17 18 19 16 H 0.000000 17 H 1.752722 0.000000 18 O 3.668639 3.157017 0.000000 19 O 3.039044 2.666080 2.580246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3956821 0.6951387 0.5715466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615749154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784237590115E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083414 0.000063745 0.000327577 2 6 0.000004752 0.000005981 0.000211556 3 6 0.000005769 -0.000031268 -0.000079422 4 6 0.000009155 -0.000038248 -0.000221119 5 6 0.000096909 0.000021951 -0.000150058 6 6 0.000087020 0.000064489 0.000138547 7 1 -0.000006795 0.000002434 0.000051054 8 1 -0.000004277 -0.000004037 0.000029671 9 1 0.000012288 0.000007265 -0.000025166 10 1 0.000008143 0.000009095 0.000018533 11 16 -0.000602445 -0.000001806 0.000201774 12 6 -0.000049839 -0.000057670 -0.000227230 13 1 -0.000012010 -0.000001137 -0.000025896 14 1 -0.000003908 -0.000006028 -0.000021097 15 6 -0.000005228 -0.000171760 -0.000345622 16 1 0.000008041 0.000021083 -0.000053032 17 1 0.000013029 -0.000044321 -0.000056045 18 8 0.000067152 -0.000190378 -0.000425793 19 8 0.000288829 0.000350611 0.000651769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651769 RMS 0.000175835 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030949649 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 12.36994 # 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 3.210663 0.311274 -0.230849 2 6 0 2.158552 1.204353 -0.013076 3 6 0 0.871533 0.721271 0.249205 4 6 0 0.633988 -0.667760 0.288242 5 6 0 1.695508 -1.558197 0.064164 6 6 0 2.977422 -1.067916 -0.193107 7 1 0 4.211257 0.688857 -0.434019 8 1 0 2.340765 2.277719 -0.052355 9 1 0 1.521791 -2.632095 0.093751 10 1 0 3.798697 -1.762420 -0.365938 11 16 0 -1.977107 -0.270992 -0.462573 12 6 0 -0.294331 1.651373 0.433481 13 1 0 -0.689095 1.636529 1.467226 14 1 0 -0.072643 2.699130 0.146507 15 6 0 -0.734853 -1.161759 0.568059 16 1 0 -0.851453 -2.244285 0.378769 17 1 0 -0.989491 -1.036694 1.642001 18 8 0 -1.332019 1.285937 -0.483496 19 8 0 -3.191414 -0.295078 0.352049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397123 0.000000 3 C 2.422824 1.399492 0.000000 4 C 2.804856 2.433083 1.409737 0.000000 5 C 2.424386 2.802152 2.430874 1.403536 0.000000 6 C 1.399282 2.422017 2.798499 2.425594 1.396376 7 H 1.088593 2.157899 3.409047 3.893446 3.409755 8 H 2.157658 1.089430 2.161507 3.421248 3.891552 9 H 3.408970 3.890400 3.419366 2.164401 1.088261 10 H 2.159685 3.408274 3.887854 3.411982 2.156409 11 S 5.225484 4.413883 3.099349 2.745717 3.927143 12 C 3.810798 2.532957 1.502760 2.502248 3.794363 13 H 4.455095 3.238389 2.181016 2.906940 4.226250 14 H 4.077298 2.690364 2.194070 3.443162 4.610637 15 C 4.286628 3.782591 2.495585 1.481910 2.513509 16 H 4.837696 4.594211 3.432199 2.167985 2.656446 17 H 4.792273 4.203778 2.914401 2.145801 3.157650 18 O 4.652930 3.523072 2.389842 2.877098 4.189863 19 O 6.457090 5.568100 4.189401 3.844042 5.055724 6 7 8 9 10 6 C 0.000000 7 H 2.160241 0.000000 8 H 3.408580 2.483725 0.000000 9 H 2.155877 4.305867 4.979793 0.000000 10 H 1.089357 2.486685 4.306579 2.480313 0.000000 11 S 5.025441 6.262426 5.030728 4.257533 5.966038 12 C 4.300176 4.688210 2.751740 4.664956 5.389428 13 H 4.849132 5.340998 3.449681 4.999560 5.920610 14 H 4.858897 4.767600 2.457982 5.564797 5.929192 15 C 3.790669 5.375216 4.655572 2.734830 4.667572 16 H 4.046130 5.907197 5.551994 2.421553 4.733992 17 H 4.370926 5.859622 4.994675 3.353940 5.242637 18 O 4.918967 5.575559 3.828689 4.881436 5.969133 19 O 6.240914 7.509032 6.114558 5.267130 7.178457 11 12 13 14 15 11 S 0.000000 12 C 2.707422 0.000000 13 H 3.003620 1.106656 0.000000 14 H 3.580445 1.108736 1.803728 0.000000 15 C 1.843600 2.850594 2.939560 3.939885 0.000000 16 H 2.422568 3.935674 4.033834 5.009775 1.105119 17 H 2.447635 3.028114 2.695720 4.127166 1.110781 18 O 1.685409 1.432197 2.083647 1.995006 2.730126 19 O 1.462439 3.491188 3.352063 4.328309 2.613902 16 17 18 19 16 H 0.000000 17 H 1.753022 0.000000 18 O 3.665639 3.166967 0.000000 19 O 3.045576 2.657524 2.579746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3998687 0.6943432 0.5709936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592654102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785116095538E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071157 0.000056099 0.000299133 2 6 -0.000000992 0.000002907 0.000192010 3 6 0.000005718 -0.000028133 -0.000074531 4 6 0.000007398 -0.000034646 -0.000201368 5 6 0.000089637 0.000021404 -0.000135387 6 6 0.000074649 0.000058187 0.000128238 7 1 -0.000008268 0.000001368 0.000046782 8 1 -0.000004690 -0.000004385 0.000026930 9 1 0.000011605 0.000007282 -0.000022750 10 1 0.000006708 0.000008294 0.000017183 11 16 -0.000548634 0.000000421 0.000199977 12 6 -0.000045011 -0.000051698 -0.000209833 13 1 -0.000010550 -0.000000525 -0.000023879 14 1 -0.000003512 -0.000005658 -0.000019863 15 6 -0.000007671 -0.000158782 -0.000317138 16 1 0.000007437 0.000023685 -0.000048457 17 1 0.000012670 -0.000041159 -0.000055771 18 8 0.000053733 -0.000173961 -0.000382203 19 8 0.000288617 0.000319301 0.000580928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580928 RMS 0.000160356 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034579798 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 12.63909 # 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 3.213541 0.313671 -0.219455 2 6 0 2.159150 1.204955 -0.005923 3 6 0 0.870757 0.719984 0.246504 4 6 0 0.634153 -0.669250 0.280455 5 6 0 1.697979 -1.557886 0.059218 6 6 0 2.981067 -1.065836 -0.188326 7 1 0 4.215201 0.692769 -0.414328 8 1 0 2.340594 2.278613 -0.040591 9 1 0 1.525057 -2.632043 0.083941 10 1 0 3.803930 -1.759110 -0.358475 11 16 0 -1.983675 -0.270969 -0.461053 12 6 0 -0.296144 1.649719 0.425549 13 1 0 -0.694310 1.636617 1.458010 14 1 0 -0.074050 2.697037 0.137339 15 6 0 -0.734218 -1.167547 0.555530 16 1 0 -0.848681 -2.248385 0.355168 17 1 0 -0.986761 -1.054165 1.631478 18 8 0 -1.330253 1.281476 -0.494497 19 8 0 -3.186610 -0.286071 0.370917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397041 0.000000 3 C 2.422982 1.399597 0.000000 4 C 2.805225 2.433161 1.409647 0.000000 5 C 2.424317 2.801822 2.430651 1.403690 0.000000 6 C 1.399304 2.421840 2.798506 2.425911 1.396319 7 H 1.088583 2.157886 3.409214 3.893806 3.409706 8 H 2.157551 1.089434 2.161520 3.421244 3.891226 9 H 3.408850 3.890077 3.419155 2.164459 1.088268 10 H 2.159701 3.408119 3.887854 3.412259 2.156383 11 S 5.235574 4.421368 3.103290 2.749816 3.934643 12 C 3.810373 2.532282 1.502705 2.502823 3.794661 13 H 4.453693 3.235996 2.181146 2.910064 4.229009 14 H 4.076271 2.689612 2.193927 3.442953 4.609832 15 C 4.287122 3.783593 2.496842 1.482028 2.512822 16 H 4.836939 4.593799 3.432126 2.167498 2.655156 17 H 4.789516 4.204933 2.918241 2.144944 3.151756 18 O 4.653854 3.524272 2.389310 2.874852 4.187931 19 O 6.455243 5.562581 4.182087 3.840994 5.057062 6 7 8 9 10 6 C 0.000000 7 H 2.160290 0.000000 8 H 3.408426 2.483693 0.000000 9 H 2.155714 4.305754 4.979473 0.000000 10 H 1.089350 2.486760 4.306461 2.480122 0.000000 11 S 5.035361 6.273519 5.037506 4.264140 5.976743 12 C 4.300139 4.687577 2.750488 4.665506 5.389380 13 H 4.849956 5.338520 3.445085 5.003510 5.921549 14 H 4.857881 4.766455 2.457080 5.564089 5.928052 15 C 3.790384 5.375700 4.656807 2.733398 4.666920 16 H 4.044847 5.906387 5.551740 2.419791 4.732385 17 H 4.365259 5.856407 4.997451 3.345713 5.235224 18 O 4.918445 5.577191 3.830853 4.878833 5.968543 19 O 6.241877 7.507432 6.107121 5.271218 7.181190 11 12 13 14 15 11 S 0.000000 12 C 2.706079 0.000000 13 H 2.997357 1.106655 0.000000 14 H 3.579637 1.108723 1.803715 0.000000 15 C 1.843485 2.854083 2.946082 3.942806 0.000000 16 H 2.421694 3.937698 4.041451 5.010459 1.105195 17 H 2.446614 3.040100 2.712181 4.139688 1.110989 18 O 1.684685 1.432295 2.083947 1.995263 2.730482 19 O 1.462687 3.479232 3.330174 4.317583 2.612529 16 17 18 19 16 H 0.000000 17 H 1.753338 0.000000 18 O 3.662480 3.176945 0.000000 19 O 3.052349 2.649211 2.579187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037611 0.6935971 0.5704824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582200302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785912459041E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059806 0.000048776 0.000270724 2 6 -0.000005924 -0.000000018 0.000172232 3 6 0.000006126 -0.000024995 -0.000069726 4 6 0.000005831 -0.000031193 -0.000181863 5 6 0.000082653 0.000020831 -0.000120664 6 6 0.000062944 0.000051841 0.000118297 7 1 -0.000009630 0.000000357 0.000042512 8 1 -0.000005011 -0.000004674 0.000024158 9 1 0.000010923 0.000007245 -0.000020320 10 1 0.000005306 0.000007508 0.000015905 11 16 -0.000496576 0.000002720 0.000197241 12 6 -0.000039999 -0.000045903 -0.000191980 13 1 -0.000009110 -0.000000001 -0.000021811 14 1 -0.000003114 -0.000005298 -0.000018513 15 6 -0.000010013 -0.000145766 -0.000288690 16 1 0.000006850 0.000026434 -0.000043784 17 1 0.000012336 -0.000037929 -0.000055653 18 8 0.000041099 -0.000157155 -0.000339367 19 8 0.000285504 0.000287220 0.000511303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511303 RMS 0.000145126 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039030489 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 12.90824 # 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 3.216274 0.316011 -0.208033 2 6 0 2.159619 1.205509 0.001166 3 6 0 0.869910 0.718687 0.243709 4 6 0 0.634290 -0.670736 0.272639 5 6 0 1.700428 -1.557575 0.054354 6 6 0 2.984630 -1.063789 -0.183438 7 1 0 4.218939 0.696597 -0.394597 8 1 0 2.340258 2.279444 -0.028939 9 1 0 1.528342 -2.631974 0.074272 10 1 0 3.809075 -1.755842 -0.350826 11 16 0 -1.990156 -0.270903 -0.459457 12 6 0 -0.297950 1.648127 0.417514 13 1 0 -0.699353 1.636944 1.448750 14 1 0 -0.075410 2.694950 0.127890 15 6 0 -0.733599 -1.173381 0.542825 16 1 0 -0.845914 -2.252354 0.331104 17 1 0 -0.984022 -1.071978 1.620676 18 8 0 -1.328680 1.277063 -0.505327 19 8 0 -3.181406 -0.277091 0.389696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396957 0.000000 3 C 2.423147 1.399704 0.000000 4 C 2.805593 2.433233 1.409557 0.000000 5 C 2.424244 2.801485 2.430429 1.403845 0.000000 6 C 1.399326 2.421660 2.798520 2.426230 1.396260 7 H 1.088572 2.157873 3.409387 3.894163 3.409654 8 H 2.157440 1.089438 2.161533 3.421234 3.890891 9 H 3.408727 3.889747 3.418943 2.164516 1.088276 10 H 2.159718 3.407962 3.887861 3.412539 2.156356 11 S 5.245435 4.428611 3.107042 2.753825 3.942073 12 C 3.809936 2.531581 1.502652 2.503435 3.794987 13 H 4.452182 3.233475 2.181263 2.913285 4.231813 14 H 4.075214 2.688837 2.193777 3.442742 4.609010 15 C 4.287606 3.784603 2.498125 1.482151 2.512110 16 H 4.836170 4.593354 3.432022 2.167011 2.653897 17 H 4.786770 4.206214 2.922256 2.144092 3.145702 18 O 4.654955 3.525604 2.388856 2.872700 4.186157 19 O 6.452856 5.556582 4.174451 3.837733 5.058102 6 7 8 9 10 6 C 0.000000 7 H 2.160339 0.000000 8 H 3.408269 2.483657 0.000000 9 H 2.155549 4.305640 4.979145 0.000000 10 H 1.089342 2.486838 4.306341 2.479931 0.000000 11 S 5.045132 6.284355 5.044017 4.270756 5.987314 12 C 4.300112 4.686920 2.749186 4.666093 5.389342 13 H 4.850745 5.335895 3.440292 5.007542 5.922449 14 H 4.856839 4.765274 2.456154 5.563363 5.926883 15 C 3.790078 5.376170 4.658059 2.731925 4.666237 16 H 4.043576 5.905564 5.551443 2.418092 4.730801 17 H 4.359483 5.853203 5.000410 3.337203 5.227645 18 O 4.918113 5.579003 3.833121 4.876379 5.968158 19 O 6.242385 7.505217 6.099172 5.275101 7.183446 11 12 13 14 15 11 S 0.000000 12 C 2.704684 0.000000 13 H 2.991205 1.106660 0.000000 14 H 3.578758 1.108713 1.803706 0.000000 15 C 1.843359 2.857691 2.952930 3.945803 0.000000 16 H 2.420831 3.939731 4.049352 5.011066 1.105271 17 H 2.445605 3.052420 2.729259 4.152557 1.111197 18 O 1.683999 1.432385 2.084222 1.995508 2.730827 19 O 1.462934 3.467212 3.308430 4.306829 2.611234 16 17 18 19 16 H 0.000000 17 H 1.753670 0.000000 18 O 3.659161 3.186953 0.000000 19 O 3.059349 2.641146 2.578576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073533 0.6928986 0.5700106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582520172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000121 -0.000160 -0.000277 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786627564195E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049321 0.000041820 0.000242430 2 6 -0.000010074 -0.000002748 0.000152526 3 6 0.000006944 -0.000021835 -0.000064814 4 6 0.000004432 -0.000027894 -0.000162547 5 6 0.000075878 0.000020248 -0.000106090 6 6 0.000051831 0.000045528 0.000108451 7 1 -0.000010879 -0.000000594 0.000038257 8 1 -0.000005243 -0.000004903 0.000021393 9 1 0.000010233 0.000007165 -0.000017907 10 1 0.000003933 0.000006740 0.000014655 11 16 -0.000446218 0.000004808 0.000193613 12 6 -0.000034914 -0.000040329 -0.000173750 13 1 -0.000007715 0.000000430 -0.000019724 14 1 -0.000002726 -0.000004952 -0.000017054 15 6 -0.000012267 -0.000132736 -0.000260152 16 1 0.000006279 0.000029319 -0.000038983 17 1 0.000012024 -0.000034614 -0.000055672 18 8 0.000029512 -0.000140268 -0.000297694 19 8 0.000279651 0.000254815 0.000443062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446218 RMS 0.000130209 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044569249 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 13.17739 # 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 3.218862 0.318289 -0.196587 2 6 0 2.159961 1.206014 0.008174 3 6 0 0.868993 0.717380 0.240809 4 6 0 0.634401 -0.672217 0.264791 5 6 0 1.702858 -1.557266 0.049590 6 6 0 2.988112 -1.061782 -0.178425 7 1 0 4.222472 0.700336 -0.374835 8 1 0 2.339760 2.280211 -0.017431 9 1 0 1.531648 -2.631891 0.064778 10 1 0 3.814137 -1.752624 -0.342958 11 16 0 -1.996553 -0.270786 -0.457784 12 6 0 -0.299742 1.646602 0.409381 13 1 0 -0.704205 1.637512 1.439454 14 1 0 -0.076715 2.692872 0.118166 15 6 0 -0.732995 -1.179256 0.529926 16 1 0 -0.843152 -2.256175 0.306542 17 1 0 -0.981274 -1.090150 1.609571 18 8 0 -1.327308 1.272712 -0.515972 19 8 0 -3.175805 -0.268166 0.408385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.423318 1.399814 0.000000 4 C 2.805960 2.433298 1.409465 0.000000 5 C 2.424165 2.801138 2.430208 1.404002 0.000000 6 C 1.399347 2.421477 2.798543 2.426553 1.396200 7 H 1.088561 2.157860 3.409564 3.894519 3.409598 8 H 2.157326 1.089442 2.161547 3.421219 3.890549 9 H 3.408601 3.889408 3.418730 2.164574 1.088284 10 H 2.159735 3.407804 3.887875 3.412823 2.156330 11 S 5.255072 4.435613 3.110605 2.757749 3.949443 12 C 3.809486 2.530854 1.502602 2.504087 3.795342 13 H 4.450555 3.230821 2.181364 2.916599 4.234653 14 H 4.074131 2.688041 2.193621 3.442529 4.608172 15 C 4.288081 3.785622 2.499437 1.482281 2.511373 16 H 4.835387 4.592871 3.431880 2.166525 2.652671 17 H 4.784041 4.207636 2.926459 2.143247 3.139474 18 O 4.656242 3.527070 2.388483 2.870652 4.184560 19 O 6.449937 5.550115 4.166507 3.834260 5.058840 6 7 8 9 10 6 C 0.000000 7 H 2.160389 0.000000 8 H 3.408108 2.483616 0.000000 9 H 2.155383 4.305523 4.978810 0.000000 10 H 1.089335 2.486919 4.306218 2.479740 0.000000 11 S 5.054760 6.294937 5.050259 4.277393 5.997762 12 C 4.300098 4.686239 2.747836 4.666716 5.389318 13 H 4.851488 5.333113 3.435303 5.011645 5.923296 14 H 4.855776 4.764059 2.455204 5.562624 5.925690 15 C 3.789750 5.376627 4.659329 2.730407 4.665521 16 H 4.042321 5.904726 5.551099 2.416462 4.729245 17 H 4.353592 5.850015 5.003573 3.328382 5.219886 18 O 4.917993 5.581003 3.835491 4.874098 5.968002 19 O 6.242440 7.502396 6.090732 5.278767 7.185223 11 12 13 14 15 11 S 0.000000 12 C 2.703243 0.000000 13 H 2.985176 1.106672 0.000000 14 H 3.577816 1.108706 1.803699 0.000000 15 C 1.843221 2.861418 2.960111 3.948877 0.000000 16 H 2.419979 3.941769 4.057536 5.011585 1.105346 17 H 2.444607 3.065086 2.746971 4.165786 1.111402 18 O 1.683349 1.432468 2.084473 1.995737 2.731165 19 O 1.463179 3.455153 3.286871 4.296084 2.610015 16 17 18 19 16 H 0.000000 17 H 1.754017 0.000000 18 O 3.655679 3.196997 0.000000 19 O 3.066565 2.633339 2.577923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106387 0.6922466 0.5695762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592120879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000120 -0.000162 -0.000286 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787262533360E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039662 0.000035283 0.000214357 2 6 -0.000013453 -0.000005247 0.000133136 3 6 0.000008108 -0.000018678 -0.000059651 4 6 0.000003165 -0.000024726 -0.000143396 5 6 0.000069282 0.000019664 -0.000091858 6 6 0.000041251 0.000039305 0.000098511 7 1 -0.000012010 -0.000001479 0.000034030 8 1 -0.000005386 -0.000005076 0.000018670 9 1 0.000009536 0.000007046 -0.000015549 10 1 0.000002587 0.000005999 0.000013397 11 16 -0.000397536 0.000006470 0.000189126 12 6 -0.000029853 -0.000035018 -0.000155238 13 1 -0.000006389 0.000000769 -0.000017644 14 1 -0.000002357 -0.000004625 -0.000015496 15 6 -0.000014425 -0.000119735 -0.000231433 16 1 0.000005726 0.000032323 -0.000034032 17 1 0.000011731 -0.000031201 -0.000055811 18 8 0.000019158 -0.000123575 -0.000257509 19 8 0.000271204 0.000222502 0.000376389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397536 RMS 0.000115673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051576644 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 13.44654 # 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 3.221307 0.320501 -0.185124 2 6 0 2.160178 1.206469 0.015086 3 6 0 0.868011 0.716066 0.237799 4 6 0 0.634484 -0.673691 0.256908 5 6 0 1.705267 -1.556961 0.044942 6 6 0 2.991515 -1.059818 -0.173273 7 1 0 4.225802 0.703980 -0.355055 8 1 0 2.339104 2.280914 -0.006093 9 1 0 1.534974 -2.631796 0.055484 10 1 0 3.819115 -1.749462 -0.334841 11 16 0 -2.002867 -0.270615 -0.456032 12 6 0 -0.301514 1.645147 0.401154 13 1 0 -0.708853 1.638325 1.430131 14 1 0 -0.077958 2.690807 0.108173 15 6 0 -0.732408 -1.185170 0.516819 16 1 0 -0.840395 -2.259832 0.281455 17 1 0 -0.978520 -1.108694 1.598137 18 8 0 -1.326144 1.268439 -0.526423 19 8 0 -3.169812 -0.259320 0.426982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396788 0.000000 3 C 2.423497 1.399926 0.000000 4 C 2.806325 2.433356 1.409370 0.000000 5 C 2.424082 2.800783 2.429988 1.404162 0.000000 6 C 1.399367 2.421293 2.798573 2.426879 1.396138 7 H 1.088551 2.157846 3.409748 3.894873 3.409538 8 H 2.157210 1.089447 2.161561 3.421197 3.890198 9 H 3.408471 3.889061 3.418517 2.164631 1.088293 10 H 2.159754 3.407645 3.887899 3.413110 2.156304 11 S 5.264485 4.442372 3.113981 2.761589 3.956756 12 C 3.809026 2.530102 1.502553 2.504778 3.795729 13 H 4.448805 3.228032 2.181449 2.920004 4.237520 14 H 4.073024 2.687225 2.193459 3.442316 4.607323 15 C 4.288547 3.786651 2.500778 1.482417 2.510608 16 H 4.834588 4.592345 3.431694 2.166037 2.651482 17 H 4.781336 4.209212 2.930862 2.142407 3.133061 18 O 4.657723 3.528671 2.388193 2.868717 4.183156 19 O 6.446493 5.543194 4.158267 3.830574 5.059271 6 7 8 9 10 6 C 0.000000 7 H 2.160439 0.000000 8 H 3.407944 2.483571 0.000000 9 H 2.155216 4.305404 4.978467 0.000000 10 H 1.089327 2.487002 4.306093 2.479550 0.000000 11 S 5.064251 6.305263 5.056229 4.284057 6.008090 12 C 4.300098 4.685535 2.746436 4.667378 5.389308 13 H 4.852175 5.330170 3.430117 5.015809 5.924079 14 H 4.854695 4.762815 2.454232 5.561873 5.924477 15 C 3.789398 5.377071 4.660618 2.728841 4.664773 16 H 4.041082 5.903870 5.550700 2.414911 4.727719 17 H 4.347581 5.846855 5.006958 3.319227 5.211938 18 O 4.918097 5.583197 3.837954 4.872006 5.968092 19 O 6.242039 7.498976 6.081817 5.282203 7.186515 11 12 13 14 15 11 S 0.000000 12 C 2.701761 0.000000 13 H 2.979284 1.106691 0.000000 14 H 3.576817 1.108701 1.803696 0.000000 15 C 1.843073 2.865265 2.967628 3.952024 0.000000 16 H 2.419135 3.943803 4.066004 5.012002 1.105421 17 H 2.443619 3.078108 2.765331 4.179379 1.111607 18 O 1.682734 1.432541 2.084699 1.995949 2.731497 19 O 1.463422 3.443080 3.265530 4.285376 2.608871 16 17 18 19 16 H 0.000000 17 H 1.754380 0.000000 18 O 3.652029 3.207079 0.000000 19 O 3.073990 2.625795 2.577235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136108 0.6916403 0.5691780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609852245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000118 -0.000164 -0.000295 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787818730089E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030815 0.000029179 0.000186615 2 6 -0.000016108 -0.000007489 0.000114279 3 6 0.000009575 -0.000015520 -0.000054163 4 6 0.000002014 -0.000021713 -0.000124421 5 6 0.000062826 0.000019093 -0.000078131 6 6 0.000031195 0.000033249 0.000088336 7 1 -0.000013022 -0.000002295 0.000029849 8 1 -0.000005446 -0.000005196 0.000016023 9 1 0.000008826 0.000006894 -0.000013273 10 1 0.000001273 0.000005289 0.000012106 11 16 -0.000350549 0.000007540 0.000183820 12 6 -0.000024897 -0.000030010 -0.000136552 13 1 -0.000005143 0.000001015 -0.000015593 14 1 -0.000002015 -0.000004322 -0.000013851 15 6 -0.000016487 -0.000106818 -0.000202493 16 1 0.000005191 0.000035429 -0.000028918 17 1 0.000011456 -0.000027682 -0.000056052 18 8 0.000010162 -0.000107310 -0.000219052 19 8 0.000260333 0.000190667 0.000311469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350549 RMS 0.000101597 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060621132 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 13.71569 # 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 3.223610 0.322646 -0.173649 2 6 0 2.160274 1.206874 0.021890 3 6 0 0.866966 0.714746 0.234673 4 6 0 0.634542 -0.675155 0.248994 5 6 0 1.707654 -1.556662 0.040421 6 6 0 2.994836 -1.057903 -0.167971 7 1 0 4.228928 0.707526 -0.335270 8 1 0 2.338293 2.281553 0.005052 9 1 0 1.538315 -2.631692 0.046415 10 1 0 3.824006 -1.746363 -0.326458 11 16 0 -2.009097 -0.270385 -0.454203 12 6 0 -0.303262 1.643767 0.392837 13 1 0 -0.713286 1.639382 1.420788 14 1 0 -0.079132 2.688758 0.097919 15 6 0 -0.731836 -1.191117 0.503494 16 1 0 -0.837642 -2.263304 0.255820 17 1 0 -0.975764 -1.127619 1.586353 18 8 0 -1.325191 1.264253 -0.536673 19 8 0 -3.163429 -0.250575 0.445482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396702 0.000000 3 C 2.423683 1.400040 0.000000 4 C 2.806689 2.433407 1.409273 0.000000 5 C 2.423994 2.800418 2.429771 1.404324 0.000000 6 C 1.399387 2.421106 2.798614 2.427209 1.396075 7 H 1.088540 2.157832 3.409938 3.895225 3.409474 8 H 2.157090 1.089453 2.161576 3.421168 3.889839 9 H 3.408336 3.888705 3.418303 2.164689 1.088302 10 H 2.159774 3.407486 3.887932 3.413402 2.156277 11 S 5.273672 4.448889 3.117174 2.765349 3.964013 12 C 3.808555 2.529325 1.502507 2.505507 3.796146 13 H 4.446928 3.225109 2.181517 2.923495 4.240408 14 H 4.071896 2.686391 2.193291 3.442101 4.606463 15 C 4.289004 3.787692 2.502149 1.482558 2.509815 16 H 4.833771 4.591771 3.431460 2.165546 2.650334 17 H 4.778662 4.210955 2.935473 2.141574 3.126454 18 O 4.659399 3.530404 2.387988 2.866903 4.181956 19 O 6.442528 5.535829 4.149743 3.826678 5.059386 6 7 8 9 10 6 C 0.000000 7 H 2.160488 0.000000 8 H 3.407777 2.483522 0.000000 9 H 2.155047 4.305282 4.978117 0.000000 10 H 1.089320 2.487088 4.305966 2.479360 0.000000 11 S 5.073604 6.315331 5.061926 4.290748 6.018299 12 C 4.300113 4.684808 2.744987 4.668079 5.389314 13 H 4.852800 5.327060 3.424737 5.020028 5.924791 14 H 4.853601 4.761545 2.453239 5.561112 5.923249 15 C 3.789023 5.377504 4.661928 2.727226 4.663991 16 H 4.039861 5.902995 5.550240 2.413448 4.726229 17 H 4.341449 5.843733 5.010582 3.309718 5.203795 18 O 4.918433 5.585584 3.840505 4.870118 5.968436 19 O 6.241180 7.494963 6.072445 5.285392 7.187317 11 12 13 14 15 11 S 0.000000 12 C 2.700246 0.000000 13 H 2.973538 1.106717 0.000000 14 H 3.575770 1.108700 1.803697 0.000000 15 C 1.842913 2.869232 2.975483 3.955243 0.000000 16 H 2.418298 3.945826 4.074748 5.012304 1.105496 17 H 2.442642 3.091492 2.784349 4.193342 1.111809 18 O 1.682154 1.432606 2.084899 1.996142 2.731824 19 O 1.463662 3.431014 3.244435 4.274736 2.607802 16 17 18 19 16 H 0.000000 17 H 1.754759 0.000000 18 O 3.648207 3.217203 0.000000 19 O 3.081613 2.618525 2.576519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162636 0.6910792 0.5688148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634871118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788297756345E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022767 0.000023527 0.000159320 2 6 -0.000018082 -0.000009459 0.000096135 3 6 0.000011295 -0.000012379 -0.000048313 4 6 0.000000965 -0.000018869 -0.000105664 5 6 0.000056498 0.000018544 -0.000065054 6 6 0.000021673 0.000027421 0.000077845 7 1 -0.000013911 -0.000003039 0.000025733 8 1 -0.000005428 -0.000005268 0.000013480 9 1 0.000008109 0.000006717 -0.000011098 10 1 -0.000000005 0.000004617 0.000010766 11 16 -0.000305309 0.000007915 0.000177741 12 6 -0.000020115 -0.000025341 -0.000117799 13 1 -0.000003988 0.000001168 -0.000013593 14 1 -0.000001707 -0.000004046 -0.000012132 15 6 -0.000018446 -0.000094053 -0.000173332 16 1 0.000004676 0.000038613 -0.000023633 17 1 0.000011200 -0.000024054 -0.000056378 18 8 0.000002596 -0.000091664 -0.000182508 19 8 0.000247211 0.000159649 0.000248484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305309 RMS 0.000088077 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072581842 at pt 286 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 13.98484 # 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 3.225769 0.324721 -0.162170 2 6 0 2.160251 1.207230 0.028577 3 6 0 0.865861 0.713423 0.231432 4 6 0 0.634574 -0.676607 0.241050 5 6 0 1.710018 -1.556369 0.036041 6 6 0 2.998073 -1.056038 -0.162513 7 1 0 4.231848 0.710971 -0.315497 8 1 0 2.337332 2.282128 0.015989 9 1 0 1.541667 -2.631580 0.037592 10 1 0 3.828806 -1.743332 -0.317794 11 16 0 -2.015244 -0.270095 -0.452295 12 6 0 -0.304981 1.642465 0.384435 13 1 0 -0.717498 1.640686 1.411431 14 1 0 -0.080232 2.686727 0.087410 15 6 0 -0.731281 -1.197092 0.489941 16 1 0 -0.834893 -2.266572 0.229622 17 1 0 -0.973008 -1.146931 1.574199 18 8 0 -1.324449 1.260165 -0.546719 19 8 0 -3.156660 -0.241950 0.463882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396615 0.000000 3 C 2.423877 1.400158 0.000000 4 C 2.807050 2.433449 1.409173 0.000000 5 C 2.423899 2.800044 2.429555 1.404489 0.000000 6 C 1.399407 2.420918 2.798663 2.427542 1.396009 7 H 1.088529 2.157817 3.410134 3.895574 3.409405 8 H 2.156966 1.089459 2.161591 3.421132 3.889471 9 H 3.408198 3.888340 3.418089 2.164748 1.088311 10 H 2.159795 3.407325 3.887974 3.413697 2.156251 11 S 5.282631 4.455164 3.120185 2.769028 3.971215 12 C 3.808073 2.528524 1.502464 2.506275 3.796596 13 H 4.444923 3.222051 2.181568 2.927070 4.243312 14 H 4.070750 2.685543 2.193117 3.441885 4.605595 15 C 4.289453 3.788744 2.503549 1.482705 2.508993 16 H 4.832936 4.591145 3.431171 2.165053 2.649233 17 H 4.776030 4.212877 2.940302 2.140750 3.119647 18 O 4.661268 3.532267 2.387866 2.865212 4.180965 19 O 6.438047 5.528034 4.140947 3.822570 5.059180 6 7 8 9 10 6 C 0.000000 7 H 2.160538 0.000000 8 H 3.407608 2.483467 0.000000 9 H 2.154877 4.305159 4.977758 0.000000 10 H 1.089313 2.487177 4.305837 2.479171 0.000000 11 S 5.082817 6.325137 5.067351 4.297466 6.028386 12 C 4.300144 4.684059 2.743490 4.668819 5.389336 13 H 4.853359 5.323785 3.419165 5.024293 5.925426 14 H 4.852496 4.760251 2.452227 5.560344 5.922009 15 C 3.788625 5.377926 4.663259 2.725559 4.663176 16 H 4.038663 5.902100 5.549713 2.412084 4.724779 17 H 4.335195 5.840657 5.014460 3.299839 5.195455 18 O 4.919006 5.588159 3.843136 4.868442 5.969041 19 O 6.239860 7.490363 6.062633 5.288321 7.187621 11 12 13 14 15 11 S 0.000000 12 C 2.698703 0.000000 13 H 2.967946 1.106750 0.000000 14 H 3.574682 1.108702 1.803702 0.000000 15 C 1.842740 2.873316 2.983675 3.958529 0.000000 16 H 2.417469 3.947827 4.083763 5.012475 1.105572 17 H 2.441674 3.105242 2.804030 4.207675 1.112008 18 O 1.681609 1.432660 2.085075 1.996316 2.732147 19 O 1.463900 3.418977 3.223613 4.264187 2.606806 16 17 18 19 16 H 0.000000 17 H 1.755152 0.000000 18 O 3.644207 3.227369 0.000000 19 O 3.089429 2.611538 2.575783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185913 0.6905633 0.5684863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666600205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788701446098E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015516 0.000018338 0.000132584 2 6 -0.000019416 -0.000011153 0.000078831 3 6 0.000013212 -0.000009277 -0.000042093 4 6 0.000000005 -0.000016203 -0.000087168 5 6 0.000050317 0.000018020 -0.000052743 6 6 0.000012691 0.000021871 0.000067008 7 1 -0.000014676 -0.000003710 0.000021726 8 1 -0.000005341 -0.000005296 0.000011048 9 1 0.000007384 0.000006519 -0.000009052 10 1 -0.000001240 0.000003986 0.000009362 11 16 -0.000261815 0.000007576 0.000170929 12 6 -0.000015562 -0.000021046 -0.000099102 13 1 -0.000002928 0.000001227 -0.000011657 14 1 -0.000001436 -0.000003800 -0.000010351 15 6 -0.000020312 -0.000081500 -0.000144012 16 1 0.000004180 0.000041854 -0.000018175 17 1 0.000010968 -0.000020314 -0.000056776 18 8 -0.000003546 -0.000076829 -0.000147998 19 8 0.000231998 0.000129739 0.000187639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261815 RMS 0.000075234 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.088896661 at pt 285 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 14.25399 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001362 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 3.058503 0.273056 -0.575463 2 6 0 2.180993 1.198803 -0.125483 3 6 0 0.934174 0.819810 0.535358 4 6 0 0.631835 -0.606594 0.667699 5 6 0 1.613724 -1.555190 0.141344 6 6 0 2.765608 -1.139885 -0.433788 7 1 0 3.995522 0.552464 -1.052039 8 1 0 2.378492 2.266347 -0.230261 9 1 0 1.384188 -2.614287 0.252286 10 1 0 3.505055 -1.848289 -0.807575 11 16 0 -1.942471 -0.165559 -0.591718 12 6 0 0.021262 1.772484 0.884831 13 1 0 -0.821130 1.596003 1.543551 14 1 0 0.135248 2.813771 0.608205 15 6 0 -0.573431 -1.047248 1.138465 16 1 0 -0.834442 -2.097525 1.158026 17 1 0 -1.201877 -0.464377 1.803709 18 8 0 -1.424304 1.184728 -0.549147 19 8 0 -3.208111 -0.653013 -0.149738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352594 0.000000 3 C 2.458787 1.461131 0.000000 4 C 2.864953 2.507686 1.464088 0.000000 5 C 2.437967 2.824441 2.501532 1.463212 0.000000 6 C 1.449918 2.430285 2.851982 2.459809 1.352810 7 H 1.087749 2.137469 3.458779 3.951621 3.396959 8 H 2.134195 1.090704 2.182818 3.480077 3.914985 9 H 3.438786 3.913727 3.475006 2.183903 1.089348 10 H 2.180228 3.391631 3.941022 3.460294 2.136232 11 S 5.020198 4.368274 3.242891 2.899602 3.887798 12 C 3.688574 2.452404 1.364964 2.465757 3.763260 13 H 4.614321 3.457772 2.167953 2.780226 4.221933 14 H 4.049903 2.707673 2.149295 3.456737 4.635911 15 C 4.227493 3.772156 2.474373 1.366917 2.456807 16 H 4.876439 4.648227 3.467933 2.147850 2.705787 17 H 4.935089 4.234591 2.796528 2.161768 3.446873 18 O 4.574646 3.630131 2.621399 2.986177 4.148920 19 O 6.348960 5.698443 4.449392 3.926262 4.914137 6 7 8 9 10 6 C 0.000000 7 H 2.181506 0.000000 8 H 3.434196 2.495495 0.000000 9 H 2.133748 4.306813 5.004206 0.000000 10 H 1.090108 2.462507 4.304959 2.491612 0.000000 11 S 4.810433 5.998934 4.971473 4.216073 5.705586 12 C 4.213323 4.586355 2.654028 4.636964 5.301986 13 H 4.925408 5.570116 3.719321 4.925173 6.008895 14 H 4.861681 4.771963 2.456592 5.581248 5.924089 15 C 3.691848 5.313447 4.644047 2.659548 4.589421 16 H 4.051087 5.935939 5.594074 2.451474 4.770423 17 H 4.604741 6.016828 4.940944 3.703614 5.557807 18 O 4.792963 5.479705 3.966465 4.791913 5.793493 19 O 6.000254 7.359324 6.303910 5.009733 6.850403 11 12 13 14 15 11 S 0.000000 12 C 3.129290 0.000000 13 H 2.986618 1.083827 0.000000 14 H 3.825329 1.083417 1.809002 0.000000 15 C 2.375960 2.892902 2.685559 3.961170 0.000000 16 H 2.832283 3.972887 3.713618 5.036211 1.082400 17 H 2.525044 2.709973 2.111355 3.736762 1.085004 18 O 1.446923 2.119295 2.216383 2.534846 2.924678 19 O 1.426464 4.169199 3.690933 4.875563 2.959126 16 17 18 19 16 H 0.000000 17 H 1.794181 0.000000 18 O 3.746406 2.881832 0.000000 19 O 3.071020 2.806513 2.592063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9971080 0.6882332 0.5905543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9607684323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= -0.008557 0.007190 0.006242 Rot= 0.999979 0.005698 -0.002456 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387575891313E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.73D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.77D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097336 -0.000137698 -0.000129677 2 6 0.000112325 0.000089068 0.000047192 3 6 0.000529455 -0.000101496 0.000213017 4 6 0.000412375 0.000082020 0.000120906 5 6 -0.000063690 -0.000057537 -0.000006695 6 6 0.000089786 0.000014686 -0.000123817 7 1 -0.000001725 -0.000011495 -0.000025043 8 1 0.000025497 0.000002434 -0.000008244 9 1 0.000001721 -0.000007993 -0.000016607 10 1 -0.000002009 -0.000002137 -0.000016215 11 16 -0.001747345 0.000059410 -0.001606582 12 6 0.000913313 0.000651269 0.001427213 13 1 0.000156888 0.000097269 -0.000069416 14 1 0.000207469 0.000053662 0.000269298 15 6 0.000577339 -0.000325129 0.001400168 16 1 0.000078660 -0.000036850 0.000153567 17 1 0.000079922 -0.000064276 -0.000000688 18 8 -0.001288545 0.000114936 -0.001508704 19 8 -0.000178770 -0.000420144 -0.000119674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747345 RMS 0.000535292 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 = 0.000001061 at pt 32 Maximum DWI gradient std dev = 0.084613517 at pt 17 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 0.26907 # 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 3.059136 0.273110 -0.576730 2 6 0 2.184053 1.199093 -0.125613 3 6 0 0.936487 0.822381 0.538882 4 6 0 0.632655 -0.607381 0.670763 5 6 0 1.614595 -1.555906 0.140295 6 6 0 2.765504 -1.140975 -0.434841 7 1 0 3.995640 0.551017 -1.055346 8 1 0 2.381716 2.266594 -0.230974 9 1 0 1.384228 -2.614966 0.250521 10 1 0 3.504888 -1.848804 -0.809697 11 16 0 -1.949346 -0.164003 -0.598340 12 6 0 0.036489 1.777628 0.900077 13 1 0 -0.819973 1.599240 1.539015 14 1 0 0.157798 2.821055 0.635836 15 6 0 -0.563154 -1.050470 1.153264 16 1 0 -0.825391 -2.100237 1.174389 17 1 0 -1.201359 -0.462061 1.803472 18 8 0 -1.436169 1.183127 -0.561638 19 8 0 -3.209634 -0.656693 -0.150844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351563 0.000000 3 C 2.460067 1.462835 0.000000 4 C 2.866935 2.510857 1.467626 0.000000 5 C 2.438468 2.825776 2.504986 1.464685 0.000000 6 C 1.451202 2.430972 2.854507 2.460920 1.351866 7 H 1.087816 2.136879 3.460291 3.953607 3.396772 8 H 2.133641 1.090747 2.183373 3.483113 3.916353 9 H 3.439570 3.915130 3.478359 2.184460 1.089416 10 H 2.180707 3.391496 3.943422 3.461591 2.135762 11 S 5.027567 4.377955 3.254882 2.911002 3.896748 12 C 3.685231 2.449239 1.361233 2.469062 3.765652 13 H 4.613295 3.457641 2.165393 2.780857 4.223564 14 H 4.047234 2.704861 2.147197 3.461341 4.639570 15 C 4.226787 3.774018 2.476683 1.363486 2.454418 16 H 4.877371 4.651058 3.471279 2.146661 2.705398 17 H 4.935348 4.235779 2.796313 2.160499 3.448515 18 O 4.586516 3.646421 2.640224 3.000794 4.159588 19 O 6.351645 5.704072 4.455750 3.929460 4.915947 6 7 8 9 10 6 C 0.000000 7 H 2.181994 0.000000 8 H 3.435169 2.495504 0.000000 9 H 2.133141 4.306763 5.005642 0.000000 10 H 1.090058 2.461772 4.304989 2.491638 0.000000 11 S 4.817781 6.005244 4.980046 4.223802 5.712432 12 C 4.212810 4.582916 2.649236 4.640389 5.301332 13 H 4.925498 5.569525 3.718741 4.927297 6.009149 14 H 4.862526 4.768878 2.450428 5.585958 5.924538 15 C 3.689205 5.312751 4.646643 2.656105 4.586886 16 H 4.050226 5.936599 5.597302 2.449673 4.769814 17 H 4.605103 6.017305 4.941959 3.705661 5.558819 18 O 4.803289 5.490706 3.982397 4.799974 5.802428 19 O 6.001455 7.361566 6.309931 5.009941 6.851279 11 12 13 14 15 11 S 0.000000 12 C 3.155745 0.000000 13 H 2.992122 1.083325 0.000000 14 H 3.856659 1.083180 1.806821 0.000000 15 C 2.403220 2.902036 2.689929 3.971927 0.000000 16 H 2.855668 3.981950 3.717406 5.047357 1.082232 17 H 2.533185 2.713780 2.112902 3.740258 1.084574 18 O 1.442032 2.158418 2.228361 2.580210 2.948219 19 O 1.425245 4.191381 3.695313 4.904405 2.976511 16 17 18 19 16 H 0.000000 17 H 1.794636 0.000000 18 O 3.763949 2.890592 0.000000 19 O 3.086208 2.808986 2.588216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9826792 0.6853126 0.5889910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5770975664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000383 0.000092 0.000337 Rot= 1.000000 -0.000049 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423514319272E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120665 -0.000100167 -0.000191797 2 6 0.000336046 0.000066825 0.000061930 3 6 0.000538495 0.000121348 0.000425987 4 6 0.000356152 0.000026928 0.000341233 5 6 0.000025155 -0.000079386 -0.000083640 6 6 0.000045200 -0.000073941 -0.000187133 7 1 -0.000001195 -0.000018543 -0.000039643 8 1 0.000038797 0.000001808 -0.000009605 9 1 -0.000000398 -0.000007711 -0.000022864 10 1 -0.000004103 -0.000005183 -0.000028113 11 16 -0.002666406 0.000332488 -0.002458769 12 6 0.001756215 0.000804226 0.002090130 13 1 0.000130722 0.000087443 -0.000061781 14 1 0.000286651 0.000048221 0.000370623 15 6 0.001171470 -0.000416812 0.002066549 16 1 0.000126057 -0.000038521 0.000225708 17 1 0.000064773 -0.000026657 0.000001214 18 8 -0.002056008 -0.000005746 -0.002302276 19 8 -0.000268287 -0.000716619 -0.000197752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666406 RMS 0.000823262 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 = 0.000002045 at pt 14 Maximum DWI gradient std dev = 0.038042344 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 0.53812 # 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 3.059885 0.272966 -0.578083 2 6 0 2.187299 1.199286 -0.125389 3 6 0 0.939197 0.824703 0.542509 4 6 0 0.633861 -0.607895 0.673912 5 6 0 1.615413 -1.556482 0.139334 6 6 0 2.765399 -1.142030 -0.436139 7 1 0 3.995729 0.549482 -1.058928 8 1 0 2.385239 2.266712 -0.231354 9 1 0 1.384080 -2.615483 0.248672 10 1 0 3.504412 -1.849456 -0.812345 11 16 0 -1.956514 -0.162518 -0.605126 12 6 0 0.051190 1.782448 0.915072 13 1 0 -0.817676 1.602736 1.535957 14 1 0 0.180790 2.827934 0.664128 15 6 0 -0.553039 -1.053195 1.168129 16 1 0 -0.815512 -2.102675 1.192107 17 1 0 -1.199946 -0.459778 1.804372 18 8 0 -1.447826 1.182111 -0.574162 19 8 0 -3.211231 -0.660867 -0.151929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350706 0.000000 3 C 2.461190 1.464295 0.000000 4 C 2.868624 2.513554 1.470658 0.000000 5 C 2.438866 2.826905 2.507959 1.465959 0.000000 6 C 1.452269 2.431569 2.856712 2.461904 1.351077 7 H 1.087878 2.136390 3.461609 3.955303 3.396590 8 H 2.133165 1.090783 2.183871 3.485714 3.917506 9 H 3.440201 3.916317 3.481255 2.184964 1.089473 10 H 2.181091 3.391389 3.945514 3.462730 2.135379 11 S 5.035339 4.388148 3.267539 2.923070 3.905895 12 C 3.682430 2.446548 1.358173 2.472125 3.767893 13 H 4.612259 3.457270 2.163071 2.781541 4.225060 14 H 4.044767 2.702205 2.145439 3.465587 4.642915 15 C 4.226249 3.775753 2.478844 1.360615 2.452325 16 H 4.878109 4.653560 3.474266 2.145595 2.704821 17 H 4.935500 4.236732 2.796090 2.159334 3.449834 18 O 4.598480 3.662762 2.659431 3.015830 4.170419 19 O 6.354570 5.710079 4.462647 3.933135 4.917667 6 7 8 9 10 6 C 0.000000 7 H 2.182383 0.000000 8 H 3.435984 2.495483 0.000000 9 H 2.132621 4.306685 5.006852 0.000000 10 H 1.090010 2.461118 4.304990 2.491658 0.000000 11 S 4.825398 6.011828 4.989156 4.231498 5.719302 12 C 4.212514 4.579986 2.645106 4.643542 5.300890 13 H 4.925579 5.568810 3.717918 4.929321 6.009376 14 H 4.863271 4.765924 2.444679 5.590286 5.924898 15 C 3.686950 5.312217 4.649066 2.653031 4.584672 16 H 4.049315 5.937099 5.600232 2.447703 4.769035 17 H 4.605358 6.017652 4.942821 3.707352 5.559622 18 O 4.813725 5.501592 3.998282 4.808167 5.811350 19 O 6.002700 7.363958 6.316448 5.009780 6.851916 11 12 13 14 15 11 S 0.000000 12 C 3.181944 0.000000 13 H 2.999551 1.082924 0.000000 14 H 3.888685 1.082964 1.805029 0.000000 15 C 2.430532 2.910327 2.694309 3.981920 0.000000 16 H 2.880303 3.990251 3.721332 5.057894 1.082070 17 H 2.542920 2.717310 2.114743 3.743746 1.084176 18 O 1.437967 2.196650 2.242011 2.625734 2.972005 19 O 1.424098 4.213274 3.701617 4.933912 2.993737 16 17 18 19 16 H 0.000000 17 H 1.794929 0.000000 18 O 3.782770 2.900804 0.000000 19 O 3.102372 2.812974 2.585430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9682718 0.6823038 0.5873884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1869314919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000415 0.000092 0.000382 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471292537748E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.91D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.94D-09 Max=2.94D-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 0.000155204 -0.000113486 -0.000240959 2 6 0.000474055 0.000047861 0.000108965 3 6 0.000629716 0.000192661 0.000558070 4 6 0.000398254 0.000034533 0.000458308 5 6 0.000060835 -0.000074574 -0.000105357 6 6 0.000032073 -0.000112751 -0.000254020 7 1 -0.000001356 -0.000022855 -0.000050942 8 1 0.000051541 0.000000163 -0.000003965 9 1 -0.000002903 -0.000006112 -0.000026925 10 1 -0.000009021 -0.000008929 -0.000040630 11 16 -0.003271047 0.000466674 -0.002995967 12 6 0.002120714 0.000856421 0.002423776 13 1 0.000128634 0.000088611 -0.000041271 14 1 0.000329628 0.000044203 0.000427971 15 6 0.001460029 -0.000389566 0.002446273 16 1 0.000152355 -0.000034556 0.000273257 17 1 0.000072327 -0.000011991 0.000023064 18 8 -0.002435153 0.000007518 -0.002717233 19 8 -0.000345884 -0.000963823 -0.000242413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271047 RMS 0.000988248 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 = 0.000001367 at pt 14 Maximum DWI gradient std dev = 0.021576991 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 0.80721 # 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 3.060777 0.272620 -0.579550 2 6 0 2.190792 1.199378 -0.124809 3 6 0 0.942384 0.826802 0.546314 4 6 0 0.635494 -0.608127 0.677188 5 6 0 1.616200 -1.556915 0.138473 6 6 0 2.765298 -1.143067 -0.437708 7 1 0 3.995816 0.547846 -1.062820 8 1 0 2.389199 2.266698 -0.231257 9 1 0 1.383763 -2.615827 0.246794 10 1 0 3.503601 -1.850278 -0.815575 11 16 0 -1.964026 -0.161065 -0.612101 12 6 0 0.065351 1.786886 0.929781 13 1 0 -0.814264 1.606389 1.534475 14 1 0 0.203791 2.834258 0.692589 15 6 0 -0.543066 -1.055284 1.183052 16 1 0 -0.805128 -2.104618 1.210841 17 1 0 -1.197478 -0.457396 1.806625 18 8 0 -1.459288 1.181572 -0.586607 19 8 0 -3.212938 -0.665582 -0.153057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350017 0.000000 3 C 2.462169 1.465518 0.000000 4 C 2.870035 2.515795 1.473203 0.000000 5 C 2.439172 2.827830 2.510472 1.467037 0.000000 6 C 1.453134 2.432080 2.858619 2.462767 1.350437 7 H 1.087932 2.135994 3.462741 3.956723 3.396423 8 H 2.132762 1.090811 2.184306 3.487889 3.918449 9 H 3.440690 3.917292 3.483708 2.185408 1.089521 10 H 2.181398 3.391317 3.947320 3.463714 2.135076 11 S 5.043589 4.398951 3.281010 2.935922 3.915326 12 C 3.680171 2.444345 1.355727 2.474864 3.769921 13 H 4.611289 3.456767 2.161025 2.782233 4.226401 14 H 4.042610 2.699841 2.144015 3.469383 4.645896 15 C 4.225847 3.777298 2.480775 1.358254 2.450553 16 H 4.878727 4.655737 3.476868 2.144683 2.704215 17 H 4.935534 4.237418 2.795811 2.158272 3.450864 18 O 4.610557 3.679219 2.679067 3.031223 4.181349 19 O 6.357800 5.716569 4.470238 3.937390 4.919354 6 7 8 9 10 6 C 0.000000 7 H 2.182688 0.000000 8 H 3.436651 2.495429 0.000000 9 H 2.132183 4.306592 5.007843 0.000000 10 H 1.089964 2.460570 4.304976 2.491667 0.000000 11 S 4.833348 6.018755 4.998964 4.239251 5.726237 12 C 4.212406 4.577579 2.641685 4.646349 5.300641 13 H 4.925676 5.568062 3.716987 4.931182 6.009596 14 H 4.863950 4.763254 2.439594 5.594149 5.925216 15 C 3.685084 5.311819 4.651238 2.650386 4.582798 16 H 4.048486 5.937521 5.602836 2.445805 4.768248 17 H 4.605516 6.017851 4.943471 3.708733 5.560234 18 O 4.824235 5.512399 4.014302 4.816403 5.820207 19 O 6.004026 7.366560 6.323631 5.009291 6.852323 11 12 13 14 15 11 S 0.000000 12 C 3.207847 0.000000 13 H 3.008926 1.082569 0.000000 14 H 3.920920 1.082781 1.803572 0.000000 15 C 2.457911 2.917575 2.698435 3.990851 0.000000 16 H 2.905781 3.997565 3.725103 5.067445 1.081919 17 H 2.554534 2.720366 2.116631 3.746949 1.083775 18 O 1.434603 2.233912 2.257325 2.670870 2.995777 19 O 1.423038 4.234892 3.709885 4.963671 3.010858 16 17 18 19 16 H 0.000000 17 H 1.795059 0.000000 18 O 3.802340 2.912443 0.000000 19 O 3.119069 2.818824 2.583647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9539744 0.6791909 0.5857412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7912857292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000443 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524915383841E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183344 -0.000132371 -0.000272906 2 6 0.000572928 0.000025024 0.000166257 3 6 0.000705424 0.000221717 0.000643429 4 6 0.000443163 0.000057695 0.000536528 5 6 0.000079534 -0.000056550 -0.000106612 6 6 0.000017689 -0.000134823 -0.000313769 7 1 -0.000001287 -0.000025660 -0.000058142 8 1 0.000061634 -0.000001795 0.000004104 9 1 -0.000005704 -0.000003531 -0.000028282 10 1 -0.000014898 -0.000012164 -0.000051867 11 16 -0.003619531 0.000538545 -0.003268118 12 6 0.002244137 0.000823231 0.002522994 13 1 0.000127684 0.000085308 -0.000014664 14 1 0.000341364 0.000033589 0.000445348 15 6 0.001587065 -0.000298559 0.002595438 16 1 0.000165760 -0.000025557 0.000297894 17 1 0.000079501 0.000001774 0.000046120 18 8 -0.002579141 0.000053270 -0.002872650 19 8 -0.000388667 -0.001149142 -0.000271102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619531 RMS 0.001063694 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 = 0.000000919 at pt 33 Maximum DWI gradient std dev = 0.014974657 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 1.07632 # 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 3.061809 0.272091 -0.581125 2 6 0 2.194572 1.199376 -0.123871 3 6 0 0.946041 0.828727 0.550329 4 6 0 0.637534 -0.608094 0.680647 5 6 0 1.616964 -1.557213 0.137714 6 6 0 2.765161 -1.144105 -0.439570 7 1 0 3.995926 0.546093 -1.066973 8 1 0 2.393656 2.266563 -0.230600 9 1 0 1.383278 -2.616004 0.244932 10 1 0 3.502412 -1.851272 -0.819438 11 16 0 -1.971863 -0.159613 -0.619232 12 6 0 0.079027 1.790925 0.944179 13 1 0 -0.809847 1.610037 1.534492 14 1 0 0.226422 2.839931 0.720731 15 6 0 -0.533227 -1.056702 1.197950 16 1 0 -0.794449 -2.105969 1.230269 17 1 0 -1.194083 -0.454757 1.810046 18 8 0 -1.470615 1.181406 -0.598941 19 8 0 -3.214714 -0.670828 -0.154245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349459 0.000000 3 C 2.463028 1.466545 0.000000 4 C 2.871220 2.517650 1.475336 0.000000 5 C 2.439398 2.828576 2.512589 1.467953 0.000000 6 C 1.453840 2.432518 2.860273 2.463531 1.349915 7 H 1.087979 2.135673 3.463718 3.957918 3.396267 8 H 2.132420 1.090831 2.184676 3.489697 3.919205 9 H 3.441066 3.918078 3.485774 2.185791 1.089561 10 H 2.181649 3.391270 3.948885 3.464574 2.134836 11 S 5.052295 4.410376 3.295278 2.949538 3.925039 12 C 3.678369 2.442578 1.353756 2.477230 3.771692 13 H 4.610387 3.456204 2.159206 2.782817 4.227515 14 H 4.040799 2.697849 2.142856 3.472679 4.648483 15 C 4.225528 3.778622 2.482437 1.356294 2.449068 16 H 4.879247 4.657601 3.479090 2.143896 2.703650 17 H 4.935446 4.237826 2.795416 2.157284 3.451679 18 O 4.622775 3.695891 2.699154 3.046957 4.192355 19 O 6.361295 5.723544 4.478502 3.942182 4.920979 6 7 8 9 10 6 C 0.000000 7 H 2.182931 0.000000 8 H 3.437199 2.495357 0.000000 9 H 2.131814 4.306493 5.008638 0.000000 10 H 1.089919 2.460120 4.304955 2.491672 0.000000 11 S 4.841580 6.026027 5.009503 4.247071 5.733191 12 C 4.212419 4.575634 2.638909 4.648767 5.300519 13 H 4.925739 5.567320 3.716048 4.932767 6.009761 14 H 4.864570 4.760960 2.435300 5.597493 5.925506 15 C 3.683541 5.311502 4.653116 2.648143 4.581220 16 H 4.047760 5.937882 5.605104 2.444078 4.767513 17 H 4.605603 6.017901 4.943854 3.709900 5.560711 18 O 4.834790 5.523201 4.030612 4.824640 5.828958 19 O 6.005356 7.369348 6.331501 5.008451 6.852423 11 12 13 14 15 11 S 0.000000 12 C 3.233420 0.000000 13 H 3.020012 1.082261 0.000000 14 H 3.952876 1.082621 1.802415 0.000000 15 C 2.485275 2.923736 2.702088 3.998569 0.000000 16 H 2.931767 4.003822 3.728471 5.075799 1.081778 17 H 2.567770 2.722797 2.118240 3.749588 1.083388 18 O 1.431780 2.270269 2.274176 2.715175 3.019377 19 O 1.422052 4.256230 3.719888 4.993239 3.027821 16 17 18 19 16 H 0.000000 17 H 1.795091 0.000000 18 O 3.822309 2.925187 0.000000 19 O 3.135951 2.826319 2.582713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9398699 0.6759856 0.5840562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3930278456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580443667371E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204390 -0.000150655 -0.000290215 2 6 0.000642602 0.000003699 0.000222927 3 6 0.000764026 0.000226894 0.000694991 4 6 0.000484318 0.000085271 0.000588594 5 6 0.000087341 -0.000035004 -0.000095634 6 6 -0.000000013 -0.000146627 -0.000364931 7 1 -0.000000851 -0.000027447 -0.000061694 8 1 0.000069700 -0.000003618 0.000013286 9 1 -0.000008291 -0.000000790 -0.000027574 10 1 -0.000021116 -0.000014669 -0.000061585 11 16 -0.003777963 0.000573201 -0.003350983 12 6 0.002222902 0.000746437 0.002477535 13 1 0.000126720 0.000078617 0.000011598 14 1 0.000331502 0.000021910 0.000434109 15 6 0.001606785 -0.000180902 0.002591811 16 1 0.000168418 -0.000014058 0.000304034 17 1 0.000085489 0.000013666 0.000064690 18 8 -0.002584622 0.000101203 -0.002860994 19 8 -0.000401338 -0.001277127 -0.000289964 ------------------------------------------------------------------- Cartesian Forces: Max 0.003777963 RMS 0.001080209 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 = 0.000000605 at pt 67 Maximum DWI gradient std dev = 0.011702215 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.34543 # 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 3.062979 0.271393 -0.582796 2 6 0 2.198672 1.199289 -0.122573 3 6 0 0.950167 0.830521 0.554578 4 6 0 0.639968 -0.607818 0.684336 5 6 0 1.617707 -1.557392 0.137063 6 6 0 2.764948 -1.145159 -0.441741 7 1 0 3.996087 0.544207 -1.071333 8 1 0 2.398669 2.266318 -0.229318 9 1 0 1.382632 -2.616026 0.243131 10 1 0 3.500802 -1.852435 -0.823984 11 16 0 -1.980001 -0.158143 -0.626487 12 6 0 0.092272 1.794575 0.958240 13 1 0 -0.804518 1.613566 1.535923 14 1 0 0.248385 2.844927 0.748137 15 6 0 -0.523525 -1.057438 1.212746 16 1 0 -0.783681 -2.106668 1.250069 17 1 0 -1.189871 -0.451750 1.814462 18 8 0 -1.481874 1.181536 -0.611133 19 8 0 -3.216525 -0.676594 -0.155510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349008 0.000000 3 C 2.463781 1.467408 0.000000 4 C 2.872215 2.519185 1.477119 0.000000 5 C 2.439562 2.829173 2.514370 1.468731 0.000000 6 C 1.454421 2.432894 2.861712 2.464209 1.349486 7 H 1.088020 2.135412 3.464562 3.958923 3.396120 8 H 2.132130 1.090846 2.184985 3.491196 3.919808 9 H 3.441352 3.918709 3.487507 2.186117 1.089594 10 H 2.181859 3.391245 3.950244 3.465325 2.134645 11 S 5.061428 4.422427 3.310326 2.963899 3.935024 12 C 3.676951 2.441196 1.352156 2.479211 3.773191 13 H 4.609548 3.455630 2.157572 2.783215 4.228352 14 H 4.039356 2.696271 2.141913 3.475465 4.650684 15 C 4.225254 3.779715 2.483816 1.354655 2.447840 16 H 4.879689 4.659176 3.480951 2.143217 2.703174 17 H 4.935232 4.237955 2.794869 2.156352 3.452334 18 O 4.635175 3.712872 2.719727 3.063044 4.203442 19 O 6.365015 5.731001 4.487420 3.947480 4.922520 6 7 8 9 10 6 C 0.000000 7 H 2.183128 0.000000 8 H 3.437653 2.495276 0.000000 9 H 2.131501 4.306395 5.009273 0.000000 10 H 1.089876 2.459752 4.304934 2.491676 0.000000 11 S 4.850039 6.033641 5.020807 4.254964 5.740108 12 C 4.212503 4.574097 2.636721 4.650786 5.300480 13 H 4.925729 5.566608 3.715181 4.934002 6.009834 14 H 4.865150 4.759102 2.431856 5.600317 5.925790 15 C 3.682265 5.311231 4.654687 2.646277 4.579901 16 H 4.047158 5.938201 5.607044 2.442597 4.766878 17 H 4.605634 6.017800 4.943941 3.710922 5.561091 18 O 4.845379 5.534079 4.047363 4.832870 5.837581 19 O 6.006621 7.372303 6.340077 5.007249 6.852149 11 12 13 14 15 11 S 0.000000 12 C 3.258648 0.000000 13 H 3.032611 1.081996 0.000000 14 H 3.984185 1.082475 1.801517 0.000000 15 C 2.512535 2.928815 2.705117 4.005016 0.000000 16 H 2.957937 4.009010 3.731258 5.082852 1.081646 17 H 2.582391 2.724516 2.119342 3.751495 1.083023 18 O 1.429373 2.305793 2.292446 2.758311 3.042692 19 O 1.421126 4.277295 3.731427 5.022279 3.044571 16 17 18 19 16 H 0.000000 17 H 1.795072 0.000000 18 O 3.842373 2.938776 0.000000 19 O 3.152696 2.835254 2.582490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260115 0.6726994 0.5823371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9941982331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000054 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.635380615785E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218292 -0.000165189 -0.000295539 2 6 0.000690004 -0.000014136 0.000273017 3 6 0.000804872 0.000220158 0.000722410 4 6 0.000517357 0.000110773 0.000622421 5 6 0.000088721 -0.000014955 -0.000078091 6 6 -0.000020857 -0.000152180 -0.000406307 7 1 -0.000000110 -0.000028506 -0.000062332 8 1 0.000076014 -0.000005163 0.000022459 9 1 -0.000010417 0.000001680 -0.000025445 10 1 -0.000027225 -0.000016365 -0.000069606 11 16 -0.003797851 0.000582412 -0.003304014 12 6 0.002121021 0.000652901 0.002346233 13 1 0.000124479 0.000069897 0.000034514 14 1 0.000308556 0.000012072 0.000404372 15 6 0.001559265 -0.000060809 0.002489776 16 1 0.000162978 -0.000002243 0.000296259 17 1 0.000089183 0.000023789 0.000077875 18 8 -0.002513012 0.000140550 -0.002745931 19 8 -0.000391272 -0.001354687 -0.000302070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797851 RMS 0.001059016 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= -0.0000060542 Current lowest Hessian eigenvalue = 0.0000446569 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 33 Maximum DWI gradient std dev = 0.009854098 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.61454 # 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 3.064280 0.270538 -0.584549 2 6 0 2.203117 1.199127 -0.120916 3 6 0 0.954758 0.832216 0.559080 4 6 0 0.642785 -0.607321 0.688290 5 6 0 1.618433 -1.557468 0.136528 6 6 0 2.764628 -1.146240 -0.444235 7 1 0 3.996323 0.542173 -1.075850 8 1 0 2.404283 2.265974 -0.227363 9 1 0 1.381833 -2.615907 0.241427 10 1 0 3.498736 -1.853761 -0.829253 11 16 0 -1.988411 -0.156651 -0.633833 12 6 0 0.105136 1.797868 0.971939 13 1 0 -0.798363 1.616907 1.538658 14 1 0 0.269482 2.849275 0.774473 15 6 0 -0.513970 -1.057507 1.227365 16 1 0 -0.773008 -2.106686 1.269936 17 1 0 -1.184947 -0.448317 1.819717 18 8 0 -1.493132 1.181909 -0.623155 19 8 0 -3.218338 -0.682858 -0.156863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348642 0.000000 3 C 2.464437 1.468133 0.000000 4 C 2.873047 2.520457 1.478610 0.000000 5 C 2.439679 2.829655 2.515870 1.469392 0.000000 6 C 1.454902 2.433223 2.862963 2.464806 1.349132 7 H 1.088056 2.135199 3.465290 3.959766 3.395985 8 H 2.131887 1.090854 2.185241 3.492438 3.920292 9 H 3.441574 3.919219 3.488960 2.186389 1.089622 10 H 2.182036 3.391238 3.951426 3.465979 2.134493 11 S 5.070957 4.435101 3.326130 2.978977 3.945259 12 C 3.675857 2.440153 1.350850 2.480817 3.774422 13 H 4.608766 3.455084 2.156095 2.783382 4.228891 14 H 4.038282 2.695116 2.141150 3.477763 4.652529 15 C 4.224998 3.780584 2.484919 1.353274 2.446841 16 H 4.880071 4.660492 3.482476 2.142633 2.702822 17 H 4.934894 4.237818 2.794157 2.155461 3.452866 18 O 4.647805 3.730254 2.740827 3.079508 4.214634 19 O 6.368922 5.738931 4.496972 3.953259 4.923959 6 7 8 9 10 6 C 0.000000 7 H 2.183289 0.000000 8 H 3.438036 2.495197 0.000000 9 H 2.131238 4.306303 5.009783 0.000000 10 H 1.089835 2.459453 4.304918 2.491686 0.000000 11 S 4.858664 6.041587 5.032901 4.262929 5.746925 12 C 4.212626 4.572914 2.635057 4.652420 5.300491 13 H 4.925622 5.565942 3.714440 4.934852 6.009792 14 H 4.865711 4.757705 2.429258 5.602648 5.926092 15 C 3.681213 5.310981 4.655960 2.644760 4.578811 16 H 4.046691 5.938492 5.608676 2.441409 4.766378 17 H 4.605618 6.017553 4.943733 3.711846 5.561403 18 O 4.856008 5.545116 4.064689 4.841108 5.846068 19 O 6.007761 7.375403 6.349366 5.005685 6.851438 11 12 13 14 15 11 S 0.000000 12 C 3.283532 0.000000 13 H 3.046545 1.081771 0.000000 14 H 4.014597 1.082339 1.800834 0.000000 15 C 2.539601 2.932865 2.707447 4.010218 0.000000 16 H 2.983986 4.013163 3.733362 5.088596 1.081522 17 H 2.598178 2.725507 2.119809 3.752600 1.082683 18 O 1.427290 2.340553 2.312004 2.800050 3.065643 19 O 1.420252 4.298101 3.744327 5.050567 3.061054 16 17 18 19 16 H 0.000000 17 H 1.795032 0.000000 18 O 3.862282 2.953005 0.000000 19 O 3.169018 2.845444 2.582851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124311 0.6693440 0.5805862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5962238897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.688213373235E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000225695 -0.000175098 -0.000291541 2 6 0.000719672 -0.000028169 0.000313936 3 6 0.000828909 0.000207966 0.000732080 4 6 0.000540605 0.000131367 0.000641899 5 6 0.000086452 0.000001584 -0.000057708 6 6 -0.000043246 -0.000153712 -0.000437188 7 1 0.000000785 -0.000029010 -0.000060837 8 1 0.000080715 -0.000006445 0.000030834 9 1 -0.000012008 0.000003714 -0.000022464 10 1 -0.000032886 -0.000017255 -0.000075768 11 16 -0.003719366 0.000571868 -0.003172549 12 6 0.001978872 0.000559684 0.002168465 13 1 0.000120766 0.000060618 0.000052671 14 1 0.000279263 0.000005327 0.000364545 15 6 0.001471604 0.000047260 0.002328733 16 1 0.000152085 0.000008375 0.000278919 17 1 0.000090426 0.000031976 0.000086059 18 8 -0.002402490 0.000169634 -0.002571125 19 8 -0.000365852 -0.001389686 -0.000308963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719366 RMS 0.001014703 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 = 0.000000233 at pt 33 Maximum DWI gradient std dev = 0.008519906 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.88366 # 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 3.065709 0.269537 -0.586368 2 6 0 2.207924 1.198899 -0.118902 3 6 0 0.959806 0.833840 0.563845 4 6 0 0.645971 -0.606621 0.692533 5 6 0 1.619143 -1.557456 0.136115 6 6 0 2.764175 -1.147354 -0.447053 7 1 0 3.996649 0.539983 -1.080478 8 1 0 2.410533 2.265540 -0.224711 9 1 0 1.380892 -2.615662 0.239853 10 1 0 3.496187 -1.855241 -0.835264 11 16 0 -1.997056 -0.155141 -0.641241 12 6 0 0.117669 1.800852 0.985249 13 1 0 -0.791466 1.620044 1.542566 14 1 0 0.289612 2.853046 0.799499 15 6 0 -0.504581 -1.056942 1.241736 16 1 0 -0.762586 -2.106028 1.289590 17 1 0 -1.179408 -0.444439 1.825671 18 8 0 -1.504460 1.182488 -0.634978 19 8 0 -3.220127 -0.689589 -0.158312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348344 0.000000 3 C 2.465006 1.468744 0.000000 4 C 2.873738 2.521512 1.479858 0.000000 5 C 2.439762 2.830051 2.517136 1.469950 0.000000 6 C 1.455305 2.433516 2.864051 2.465327 1.348839 7 H 1.088088 2.135026 3.465914 3.960468 3.395862 8 H 2.131684 1.090858 2.185451 3.493469 3.920688 9 H 3.441748 3.919638 3.490179 2.186613 1.089645 10 H 2.182188 3.391248 3.952453 3.466547 2.134372 11 S 5.080842 4.448384 3.342656 2.994726 3.955713 12 C 3.675030 2.439399 1.349774 2.482078 3.775406 13 H 4.608039 3.454588 2.154754 2.783310 4.229142 14 H 4.037556 2.694362 2.140535 3.479616 4.654059 15 C 4.224747 3.781248 2.485764 1.352104 2.446041 16 H 4.880407 4.661579 3.483699 2.142133 2.702605 17 H 4.934441 4.237445 2.793284 2.154603 3.453302 18 O 4.660717 3.748119 2.762488 3.096377 4.225964 19 O 6.372981 5.747319 4.507126 3.959487 4.925283 6 7 8 9 10 6 C 0.000000 7 H 2.183421 0.000000 8 H 3.438364 2.495125 0.000000 9 H 2.131018 4.306223 5.010202 0.000000 10 H 1.089795 2.459205 4.304911 2.491704 0.000000 11 S 4.867393 6.049845 5.045794 4.270952 5.753582 12 C 4.212767 4.572035 2.633850 4.653703 5.300535 13 H 4.925409 5.565333 3.713856 4.935322 6.009629 14 H 4.866268 4.756753 2.427443 5.604540 5.926428 15 C 3.680346 5.310736 4.656957 2.643556 4.577920 16 H 4.046360 5.938764 5.610027 2.440528 4.766030 17 H 4.605563 6.017172 4.943251 3.712704 5.561666 18 O 4.866695 5.556392 4.082707 4.849385 5.854433 19 O 6.008726 7.378624 6.359365 5.003766 6.850246 11 12 13 14 15 11 S 0.000000 12 C 3.308087 0.000000 13 H 3.061657 1.081582 0.000000 14 H 4.043980 1.082211 1.800326 0.000000 15 C 2.566385 2.935978 2.709069 4.014265 0.000000 16 H 3.009648 4.016364 3.734761 5.093105 1.081405 17 H 2.614937 2.725811 2.119607 3.752926 1.082373 18 O 1.425461 2.374619 2.332705 2.840279 3.088181 19 O 1.419421 4.318670 3.758428 5.077985 3.077218 16 17 18 19 16 H 0.000000 17 H 1.794993 0.000000 18 O 3.881838 2.967716 0.000000 19 O 3.184686 2.856715 2.583678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991453 0.6659317 0.5788042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2000554326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738096145903E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227606 -0.000180586 -0.000280669 2 6 0.000734897 -0.000038930 0.000344941 3 6 0.000837732 0.000193784 0.000728277 4 6 0.000553489 0.000146351 0.000648876 5 6 0.000082187 0.000014310 -0.000037166 6 6 -0.000065220 -0.000152446 -0.000457149 7 1 0.000001692 -0.000029071 -0.000057920 8 1 0.000083906 -0.000007545 0.000037926 9 1 -0.000013088 0.000005293 -0.000019096 10 1 -0.000037840 -0.000017414 -0.000079943 11 16 -0.003573744 0.000545499 -0.002990326 12 6 0.001821770 0.000476499 0.001970608 13 1 0.000115838 0.000051979 0.000065658 14 1 0.000248419 0.000001662 0.000320992 15 6 0.001362302 0.000135979 0.002136843 16 1 0.000138064 0.000016961 0.000255807 17 1 0.000089520 0.000038059 0.000090079 18 8 -0.002276266 0.000189800 -0.002366276 19 8 -0.000331266 -0.001390182 -0.000311464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573744 RMS 0.000957272 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 = 0.000000128 at pt 33 Maximum DWI gradient std dev = 0.007498212 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.15277 # 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 3.067258 0.268399 -0.588238 2 6 0 2.213100 1.198610 -0.116539 3 6 0 0.965295 0.835415 0.568875 4 6 0 0.649506 -0.605737 0.697067 5 6 0 1.619838 -1.557370 0.135827 6 6 0 2.763570 -1.148507 -0.450188 7 1 0 3.997078 0.537628 -1.085175 8 1 0 2.417436 2.265020 -0.221356 9 1 0 1.379819 -2.615307 0.238432 10 1 0 3.493144 -1.856864 -0.842006 11 16 0 -2.005898 -0.153627 -0.648684 12 6 0 0.129924 1.803590 0.998151 13 1 0 -0.783909 1.623005 1.547494 14 1 0 0.308769 2.856339 0.823075 15 6 0 -0.495376 -1.055796 1.255796 16 1 0 -0.752536 -2.104728 1.308795 17 1 0 -1.173347 -0.440134 1.832202 18 8 0 -1.515927 1.183248 -0.646574 19 8 0 -3.221870 -0.696749 -0.159863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348102 0.000000 3 C 2.465495 1.469259 0.000000 4 C 2.874308 2.522389 1.480903 0.000000 5 C 2.439821 2.830384 2.518208 1.470421 0.000000 6 C 1.455646 2.433782 2.865000 2.465777 1.348594 7 H 1.088116 2.134884 3.466449 3.961049 3.395752 8 H 2.131517 1.090857 2.185623 3.494327 3.921021 9 H 3.441888 3.919990 3.491204 2.186795 1.089664 10 H 2.182320 3.391274 3.953350 3.467036 2.134275 11 S 5.091038 4.462249 3.359857 3.011083 3.966347 12 C 3.674421 2.438885 1.348883 2.483038 3.776175 13 H 4.607363 3.454154 2.153534 2.783019 4.229135 14 H 4.037139 2.693959 2.140041 3.481084 4.655323 15 C 4.224490 3.781732 2.486383 1.351106 2.445412 16 H 4.880706 4.662470 3.484662 2.141707 2.702520 17 H 4.933890 4.236873 2.792276 2.153775 3.453662 18 O 4.673964 3.766539 2.784738 3.113670 4.237471 19 O 6.377158 5.756141 4.517846 3.966127 4.926482 6 7 8 9 10 6 C 0.000000 7 H 2.183530 0.000000 8 H 3.438653 2.495062 0.000000 9 H 2.130837 4.306156 5.010553 0.000000 10 H 1.089757 2.458999 4.304914 2.491731 0.000000 11 S 4.876167 6.058389 5.059481 4.279009 5.760022 12 C 4.212915 4.571410 2.633026 4.654682 5.300599 13 H 4.925100 5.564785 3.713438 4.935448 6.009358 14 H 4.866829 4.756202 2.426308 5.606056 5.926805 15 C 3.679634 5.310489 4.657711 2.642624 4.577202 16 H 4.046157 5.939022 5.611130 2.439940 4.765835 17 H 4.605475 6.016677 4.942537 3.713507 5.561892 18 O 4.877472 5.567982 4.101510 4.857736 5.862701 19 O 6.009480 7.381944 6.370057 5.001504 6.848547 11 12 13 14 15 11 S 0.000000 12 C 3.332342 0.000000 13 H 3.077804 1.081425 0.000000 14 H 4.072303 1.082089 1.799956 0.000000 15 C 2.592803 2.938277 2.710039 4.017300 0.000000 16 H 3.034705 4.018730 3.735499 5.096516 1.081295 17 H 2.632494 2.725519 2.118788 3.752564 1.082094 18 O 1.423837 2.408064 2.354394 2.878996 3.110282 19 O 1.418631 4.339034 3.773589 5.104509 3.093019 16 17 18 19 16 H 0.000000 17 H 1.794968 0.000000 18 O 3.900900 2.982794 0.000000 19 O 3.199526 2.868905 2.584863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8861601 0.6624745 0.5769912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8062926307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784627798288E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225246 -0.000182274 -0.000264948 2 6 0.000738289 -0.000047191 0.000366227 3 6 0.000833287 0.000179455 0.000713945 4 6 0.000556132 0.000156112 0.000644396 5 6 0.000076749 0.000023737 -0.000018413 6 6 -0.000084999 -0.000149158 -0.000466242 7 1 0.000002515 -0.000028780 -0.000054141 8 1 0.000085700 -0.000008553 0.000043492 9 1 -0.000013743 0.000006471 -0.000015712 10 1 -0.000041891 -0.000016962 -0.000082051 11 16 -0.003385295 0.000506944 -0.002781822 12 6 0.001665143 0.000407677 0.001770137 13 1 0.000110136 0.000044705 0.000073791 14 1 0.000219055 0.000000416 0.000278084 15 6 0.001244034 0.000203064 0.001933802 16 1 0.000122768 0.000023236 0.000229984 17 1 0.000086870 0.000042054 0.000090901 18 8 -0.002147781 0.000203024 -0.002151296 19 8 -0.000292216 -0.001363978 -0.000310133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385295 RMS 0.000893529 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 = 0.000000057 at pt 33 Maximum DWI gradient std dev = 0.006698215 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.42189 # 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 3.068922 0.267130 -0.590140 2 6 0 2.218644 1.198264 -0.113839 3 6 0 0.971199 0.836959 0.574160 4 6 0 0.653359 -0.604686 0.701878 5 6 0 1.620513 -1.557219 0.135663 6 6 0 2.762805 -1.149698 -0.453616 7 1 0 3.997617 0.535107 -1.089906 8 1 0 2.424994 2.264412 -0.217313 9 1 0 1.378620 -2.614851 0.237174 10 1 0 3.489616 -1.858618 -0.849433 11 16 0 -2.014894 -0.152128 -0.656137 12 6 0 0.141958 1.806152 1.010631 13 1 0 -0.775771 1.625852 1.553281 14 1 0 0.327023 2.859259 0.845149 15 6 0 -0.486375 -1.054131 1.269491 16 1 0 -0.742941 -2.102845 1.327365 17 1 0 -1.166850 -0.435449 1.839204 18 8 0 -1.527598 1.184174 -0.657919 19 8 0 -3.223547 -0.704297 -0.161513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347904 0.000000 3 C 2.465916 1.469695 0.000000 4 C 2.874772 2.523121 1.481781 0.000000 5 C 2.439862 2.830671 2.519123 1.470818 0.000000 6 C 1.455936 2.434027 2.865830 2.466164 1.348388 7 H 1.088142 2.134767 3.466906 3.961525 3.395654 8 H 2.131380 1.090853 2.185766 3.495043 3.921307 9 H 3.442003 3.920293 3.492069 2.186943 1.089680 10 H 2.182435 3.391311 3.954134 3.467458 2.134197 11 S 5.101502 4.476661 3.377673 3.027968 3.977112 12 C 3.673986 2.438562 1.348140 2.483747 3.776766 13 H 4.606738 3.453786 2.152425 2.782553 4.228920 14 H 4.036978 2.693843 2.139648 3.482231 4.656368 15 C 4.224227 3.782064 2.486811 1.350251 2.444922 16 H 4.880974 4.663194 3.485405 2.141348 2.702551 17 H 4.933264 4.236150 2.791167 2.152978 3.453957 18 O 4.687596 3.785571 2.807590 3.131396 4.249189 19 O 6.381423 5.765367 4.529082 3.973131 4.927547 6 7 8 9 10 6 C 0.000000 7 H 2.183620 0.000000 8 H 3.438911 2.495007 0.000000 9 H 2.130688 4.306103 5.010855 0.000000 10 H 1.089721 2.458823 4.304924 2.491768 0.000000 11 S 4.884933 6.067185 5.073937 4.287068 5.766203 12 C 4.213064 4.570986 2.632509 4.655410 5.300678 13 H 4.924716 5.564296 3.713174 4.935292 6.009001 14 H 4.867397 4.755983 2.425726 5.607261 5.927222 15 C 3.679048 5.310237 4.658260 2.641918 4.576629 16 H 4.046064 5.939266 5.612021 2.439609 4.765777 17 H 4.605362 6.016094 4.941645 3.714259 5.562091 18 O 4.888379 5.579955 4.121168 4.866199 5.870919 19 O 6.010001 7.385340 6.381408 4.998912 6.846331 11 12 13 14 15 11 S 0.000000 12 C 3.356336 0.000000 13 H 3.094862 1.081297 0.000000 14 H 4.099620 1.081974 1.799694 0.000000 15 C 2.618784 2.939903 2.710461 4.019491 0.000000 16 H 3.058994 4.020401 3.735679 5.099003 1.081192 17 H 2.650693 2.724754 2.117464 3.751653 1.081845 18 O 1.422380 2.440970 2.376916 2.916288 3.131943 19 O 1.417880 4.359232 3.789687 5.130190 3.108420 16 17 18 19 16 H 0.000000 17 H 1.794962 0.000000 18 O 3.919379 2.998156 0.000000 19 O 3.213426 2.881866 2.586308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8734749 0.6589843 0.5751468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4152822686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000049 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827695716856E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219903 -0.000180942 -0.000245926 2 6 0.000732048 -0.000053633 0.000378381 3 6 0.000817755 0.000165933 0.000691273 4 6 0.000549236 0.000161515 0.000629514 5 6 0.000070453 0.000030621 -0.000002810 6 6 -0.000101286 -0.000144388 -0.000464970 7 1 0.000003220 -0.000028212 -0.000049899 8 1 0.000086225 -0.000009527 0.000047453 9 1 -0.000014096 0.000007330 -0.000012601 10 1 -0.000044919 -0.000016043 -0.000082135 11 16 -0.003172782 0.000459950 -0.002564243 12 6 0.001517754 0.000353780 0.001578255 13 1 0.000104094 0.000039065 0.000077829 14 1 0.000192779 0.000000739 0.000238491 15 6 0.001125257 0.000249594 0.001732877 16 1 0.000107542 0.000027325 0.000203721 17 1 0.000083003 0.000044157 0.000089422 18 8 -0.002024151 0.000211066 -0.001939176 19 8 -0.000252035 -0.001318331 -0.000305455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172782 RMS 0.000828038 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 = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.006085416 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.69102 # 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 3.070697 0.265740 -0.592053 2 6 0 2.224545 1.197861 -0.110821 3 6 0 0.977487 0.838488 0.579679 4 6 0 0.657490 -0.603482 0.706933 5 6 0 1.621163 -1.557011 0.135611 6 6 0 2.761882 -1.150929 -0.457299 7 1 0 3.998272 0.532419 -1.094636 8 1 0 2.433192 2.263717 -0.212621 9 1 0 1.377297 -2.614304 0.236075 10 1 0 3.485628 -1.860490 -0.857466 11 16 0 -2.024004 -0.150664 -0.663579 12 6 0 0.153830 1.808606 1.022692 13 1 0 -0.767118 1.628664 1.559774 14 1 0 0.344496 2.861911 0.865749 15 6 0 -0.477590 -1.052017 1.282783 16 1 0 -0.733850 -2.100448 1.345167 17 1 0 -1.160000 -0.430443 1.846587 18 8 0 -1.539531 1.185257 -0.668991 19 8 0 -3.225146 -0.712186 -0.163261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347741 0.000000 3 C 2.466278 1.470066 0.000000 4 C 2.875148 2.523731 1.482521 0.000000 5 C 2.439889 2.830921 2.519907 1.471154 0.000000 6 C 1.456185 2.434254 2.866561 2.466496 1.348215 7 H 1.088165 2.134669 3.467298 3.961912 3.395566 8 H 2.131266 1.090846 2.185885 3.495644 3.921557 9 H 3.442100 3.920557 3.492805 2.187061 1.089694 10 H 2.182536 3.391359 3.954825 3.467820 2.134134 11 S 5.112190 4.491573 3.396036 3.045285 3.987952 12 C 3.673683 2.438385 1.347516 2.484260 3.777215 13 H 4.606163 3.453480 2.151420 2.781963 4.228552 14 H 4.037012 2.693944 2.139334 3.483121 4.657236 15 C 4.223959 3.782276 2.487089 1.349516 2.444543 16 H 4.881213 4.663780 3.485970 2.141045 2.702672 17 H 4.932588 4.235323 2.789998 2.152213 3.454195 18 O 4.701662 3.805256 2.831043 3.149548 4.261150 19 O 6.385752 5.774959 4.540778 3.980441 4.928464 6 7 8 9 10 6 C 0.000000 7 H 2.183694 0.000000 8 H 3.439144 2.494959 0.000000 9 H 2.130565 4.306062 5.011120 0.000000 10 H 1.089687 2.458671 4.304942 2.491812 0.000000 11 S 4.893647 6.076201 5.089125 4.295085 5.772100 12 C 4.213212 4.570718 2.632226 4.655940 5.300767 13 H 4.924283 5.563864 3.713038 4.934924 6.008584 14 H 4.867966 4.756020 2.425566 5.608217 5.927668 15 C 3.678566 5.309981 4.658645 2.641391 4.576176 16 H 4.046061 5.939495 5.612734 2.439482 4.765833 17 H 4.605230 6.015452 4.940633 3.714953 5.562265 18 O 4.899462 5.592373 4.141724 4.874802 5.879142 19 O 6.010278 7.388793 6.393372 4.995999 6.843610 11 12 13 14 15 11 S 0.000000 12 C 3.380120 0.000000 13 H 3.112728 1.081194 0.000000 14 H 4.126045 1.081866 1.799514 0.000000 15 C 2.644269 2.941003 2.710461 4.021016 0.000000 16 H 3.082405 4.021526 3.735431 5.100752 1.081097 17 H 2.669404 2.723654 2.115783 3.750352 1.081625 18 O 1.421065 2.473424 2.400130 2.952313 3.153178 19 O 1.417168 4.379309 3.806616 5.155130 3.123394 16 17 18 19 16 H 0.000000 17 H 1.794978 0.000000 18 O 3.937234 3.013745 0.000000 19 O 3.226326 2.895461 2.587923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8610853 0.6554723 0.5732710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0272021767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867366722713E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212808 -0.000177367 -0.000224725 2 6 0.000718066 -0.000058718 0.000382172 3 6 0.000793444 0.000153644 0.000662085 4 6 0.000534051 0.000163525 0.000605630 5 6 0.000063349 0.000035655 0.000008836 6 6 -0.000113335 -0.000138561 -0.000454349 7 1 0.000003826 -0.000027445 -0.000045445 8 1 0.000085625 -0.000010486 0.000049839 9 1 -0.000014275 0.000007950 -0.000009967 10 1 -0.000046873 -0.000014814 -0.000080367 11 16 -0.002950400 0.000408261 -0.002349131 12 6 0.001383866 0.000313071 0.001401613 13 1 0.000098061 0.000034970 0.000078750 14 1 0.000170178 0.000001866 0.000203550 15 6 0.001011381 0.000278600 0.001542456 16 1 0.000093247 0.000029595 0.000178562 17 1 0.000078391 0.000044705 0.000086407 18 8 -0.001908525 0.000215235 -0.001737985 19 8 -0.000212883 -0.001259685 -0.000297930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950400 RMS 0.000763768 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005645990 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.96015 # 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 3.072581 0.264234 -0.593955 2 6 0 2.230784 1.197401 -0.107516 3 6 0 0.984121 0.840013 0.585401 4 6 0 0.661852 -0.602137 0.712186 5 6 0 1.621777 -1.556748 0.135654 6 6 0 2.760811 -1.152197 -0.461190 7 1 0 3.999053 0.529567 -1.099326 8 1 0 2.441998 2.262929 -0.207342 9 1 0 1.375844 -2.613671 0.235116 10 1 0 3.481225 -1.862467 -0.865995 11 16 0 -2.033189 -0.149254 -0.670994 12 6 0 0.165598 1.811015 1.034348 13 1 0 -0.758003 1.631523 1.566838 14 1 0 0.361336 2.864386 0.884965 15 6 0 -0.469033 -1.049518 1.295645 16 1 0 -0.725280 -2.097610 1.362120 17 1 0 -1.152864 -0.425179 1.854278 18 8 0 -1.551777 1.186487 -0.679776 19 8 0 -3.226651 -0.720373 -0.165097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347607 0.000000 3 C 2.466591 1.470385 0.000000 4 C 2.875451 2.524242 1.483148 0.000000 5 C 2.439905 2.831141 2.520584 1.471437 0.000000 6 C 1.456400 2.434465 2.867208 2.466780 1.348066 7 H 1.088187 2.134587 3.467636 3.962226 3.395486 8 H 2.131170 1.090838 2.185987 3.496148 3.921778 9 H 3.442181 3.920789 3.493434 2.187155 1.089706 10 H 2.182625 3.391413 3.955437 3.468134 2.134083 11 S 5.123065 4.506934 3.414870 3.062929 3.998812 12 C 3.673480 2.438313 1.346989 2.484625 3.777558 13 H 4.605636 3.453227 2.150512 2.781304 4.228086 14 H 4.037183 2.694197 2.139085 3.483812 4.657962 15 C 4.223690 3.782396 2.487253 1.348879 2.444248 16 H 4.881423 4.664252 3.486398 2.140792 2.702856 17 H 4.931888 4.234439 2.788810 2.151484 3.454381 18 O 4.716207 3.825621 2.855083 3.168105 4.273373 19 O 6.390125 5.784874 4.552873 3.987989 4.929222 6 7 8 9 10 6 C 0.000000 7 H 2.183756 0.000000 8 H 3.439355 2.494914 0.000000 9 H 2.130465 4.306031 5.011355 0.000000 10 H 1.089655 2.458540 4.304964 2.491863 0.000000 11 S 4.902280 6.085409 5.104988 4.303010 5.777706 12 C 4.213359 4.570564 2.632113 4.656320 5.300864 13 H 4.923824 5.563481 3.713004 4.934415 6.008136 14 H 4.868526 4.756235 2.425704 5.608978 5.928129 15 C 3.678166 5.309725 4.658902 2.640997 4.575818 16 H 4.046121 5.939705 5.613302 2.439505 4.765971 17 H 4.605084 6.014779 4.939558 3.715581 5.562415 18 O 4.910768 5.605290 4.163192 4.883564 5.887437 19 O 6.010311 7.392288 6.405892 4.992766 6.840412 11 12 13 14 15 11 S 0.000000 12 C 3.403750 0.000000 13 H 3.131318 1.081111 0.000000 14 H 4.151721 1.081766 1.799395 0.000000 15 C 2.669219 2.941714 2.710171 4.022041 0.000000 16 H 3.104878 4.022244 3.734891 5.101942 1.081008 17 H 2.688513 2.722351 2.113897 3.748814 1.081432 18 O 1.419873 2.505521 2.423924 2.987267 3.174011 19 O 1.416495 4.399312 3.824295 5.179457 3.137923 16 17 18 19 16 H 0.000000 17 H 1.795013 0.000000 18 O 3.954457 3.029526 0.000000 19 O 3.238214 2.909571 2.589635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8489860 0.6519482 0.5713636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6421322159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903812244638E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205019 -0.000172264 -0.000202159 2 6 0.000697974 -0.000062695 0.000378506 3 6 0.000762623 0.000142710 0.000628024 4 6 0.000512221 0.000163020 0.000574543 5 6 0.000055427 0.000039347 0.000016274 6 6 -0.000120920 -0.000132035 -0.000435849 7 1 0.000004380 -0.000026549 -0.000040931 8 1 0.000084050 -0.000011414 0.000050759 9 1 -0.000014395 0.000008399 -0.000007929 10 1 -0.000047777 -0.000013424 -0.000077041 11 16 -0.002728537 0.000355319 -0.002143727 12 6 0.001264808 0.000282738 0.001243544 13 1 0.000092283 0.000032116 0.000077545 14 1 0.000151190 0.000003233 0.000173670 15 6 0.000905577 0.000293907 0.001367290 16 1 0.000080341 0.000030501 0.000155433 17 1 0.000073437 0.000044099 0.000082462 18 8 -0.001801733 0.000216417 -0.001552297 19 8 -0.000175970 -0.001193426 -0.000288117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728537 RMS 0.000702553 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005368893 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.22928 # 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 3.074579 0.262619 -0.595818 2 6 0 2.237338 1.196883 -0.103961 3 6 0 0.991061 0.841543 0.591287 4 6 0 0.666397 -0.600661 0.717580 5 6 0 1.622341 -1.556435 0.135766 6 6 0 2.759610 -1.153499 -0.465231 7 1 0 3.999971 0.526554 -1.103935 8 1 0 2.451367 2.262046 -0.201558 9 1 0 1.374249 -2.612954 0.234260 10 1 0 3.476463 -1.864541 -0.874894 11 16 0 -2.042415 -0.147915 -0.678367 12 6 0 0.177317 1.813430 1.045629 13 1 0 -0.748467 1.634497 1.574368 14 1 0 0.377699 2.866759 0.902927 15 6 0 -0.460707 -1.046694 1.308066 16 1 0 -0.717232 -2.094397 1.378191 17 1 0 -1.145500 -0.419714 1.862218 18 8 0 -1.564377 1.187861 -0.690267 19 8 0 -3.228052 -0.728818 -0.167013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347496 0.000000 3 C 2.466864 1.470661 0.000000 4 C 2.875693 2.524669 1.483682 0.000000 5 C 2.439911 2.831334 2.521173 1.471679 0.000000 6 C 1.456587 2.434662 2.867785 2.467026 1.347939 7 H 1.088207 2.134517 3.467929 3.962480 3.395413 8 H 2.131089 1.090828 2.186075 3.496573 3.921972 9 H 3.442248 3.920992 3.493974 2.187230 1.089717 10 H 2.182705 3.391472 3.955983 3.468405 2.134041 11 S 5.134100 4.522689 3.434098 3.080797 4.009635 12 C 3.673349 2.438314 1.346540 2.484885 3.777821 13 H 4.605154 3.453018 2.149694 2.780622 4.227570 14 H 4.037442 2.694544 2.138885 3.484351 4.658574 15 C 4.223425 3.782447 2.487337 1.348325 2.444015 16 H 4.881604 4.664631 3.486722 2.140579 2.703076 17 H 4.931185 4.233537 2.787638 2.150792 3.454520 18 O 4.731268 3.846670 2.879684 3.187036 4.285867 19 O 6.394527 5.795066 4.565301 3.995705 4.929801 6 7 8 9 10 6 C 0.000000 7 H 2.183807 0.000000 8 H 3.439546 2.494872 0.000000 9 H 2.130382 4.306007 5.011561 0.000000 10 H 1.089624 2.458425 4.304987 2.491917 0.000000 11 S 4.910812 6.094789 5.121459 4.310789 5.783030 12 C 4.213503 4.570488 2.632116 4.656592 5.300966 13 H 4.923362 5.563139 3.713041 4.933828 6.007677 14 H 4.869069 4.756564 2.426038 5.609589 5.928590 15 C 3.677830 5.309473 4.659066 2.640699 4.575532 16 H 4.046224 5.939893 5.613752 2.439625 4.766162 17 H 4.604926 6.014096 4.938467 3.716138 5.562539 18 O 4.922344 5.618755 4.185559 4.892491 5.895871 19 O 6.010107 7.395816 6.418899 4.989205 6.836774 11 12 13 14 15 11 S 0.000000 12 C 3.427281 0.000000 13 H 3.150573 1.081046 0.000000 14 H 4.176806 1.081674 1.799321 0.000000 15 C 2.693608 2.942153 2.709706 4.022708 0.000000 16 H 3.126393 4.022677 3.734181 5.102727 1.080927 17 H 2.707934 2.720955 2.111936 3.747170 1.081263 18 O 1.418788 2.537355 2.448217 3.021362 3.194473 19 O 1.415862 4.419283 3.842656 5.203306 3.152000 16 17 18 19 16 H 0.000000 17 H 1.795065 0.000000 18 O 3.971069 3.045478 0.000000 19 O 3.249104 2.924098 2.591384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371717 0.6484207 0.5694252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2601120539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937258310432E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197313 -0.000166240 -0.000178904 2 6 0.000673160 -0.000065678 0.000368442 3 6 0.000727373 0.000133099 0.000590687 4 6 0.000485566 0.000160696 0.000538285 5 6 0.000046737 0.000042034 0.000019745 6 6 -0.000124240 -0.000125114 -0.000411241 7 1 0.000004932 -0.000025581 -0.000036456 8 1 0.000081663 -0.000012268 0.000050384 9 1 -0.000014528 0.000008731 -0.000006518 10 1 -0.000047707 -0.000012001 -0.000072523 11 16 -0.002514368 0.000303959 -0.001952165 12 6 0.001160180 0.000259794 0.001105019 13 1 0.000086900 0.000030131 0.000075061 14 1 0.000135406 0.000004494 0.000148661 15 6 0.000809397 0.000299284 0.001209541 16 1 0.000068996 0.000030481 0.000134780 17 1 0.000068455 0.000042717 0.000078015 18 8 -0.001703347 0.000215288 -0.001384249 19 8 -0.000141886 -0.001123825 -0.000276564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514368 RMS 0.000645428 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005235145 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.49841 # 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 3.076693 0.260901 -0.597616 2 6 0 2.244175 1.196307 -0.100202 3 6 0 0.998267 0.843085 0.597294 4 6 0 0.671076 -0.599064 0.723059 5 6 0 1.622839 -1.556071 0.135920 6 6 0 2.758304 -1.154833 -0.469363 7 1 0 4.001043 0.523385 -1.108415 8 1 0 2.461239 2.261064 -0.195370 9 1 0 1.372492 -2.612158 0.233458 10 1 0 3.471407 -1.866700 -0.884026 11 16 0 -2.051656 -0.146659 -0.685690 12 6 0 0.189037 1.815888 1.056575 13 1 0 -0.738536 1.637636 1.582296 14 1 0 0.393728 2.869085 0.919786 15 6 0 -0.452613 -1.043596 1.320046 16 1 0 -0.709688 -2.090868 1.393380 17 1 0 -1.137952 -0.414093 1.870363 18 8 0 -1.577356 1.189371 -0.700464 19 8 0 -3.229339 -0.737487 -0.168996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347402 0.000000 3 C 2.467104 1.470902 0.000000 4 C 2.875885 2.525026 1.484138 0.000000 5 C 2.439908 2.831501 2.521687 1.471886 0.000000 6 C 1.456750 2.434844 2.868303 2.467239 1.347828 7 H 1.088227 2.134456 3.468186 3.962685 3.395344 8 H 2.131018 1.090817 2.186153 3.496931 3.922141 9 H 3.442303 3.921169 3.494442 2.187290 1.089728 10 H 2.182777 3.391532 3.956472 3.468642 2.134007 11 S 5.145272 4.538780 3.453647 3.098792 4.020373 12 C 3.673267 2.438361 1.346157 2.485073 3.778029 13 H 4.604713 3.452844 2.148959 2.779950 4.227039 14 H 4.037751 2.694942 2.138725 3.484778 4.659095 15 C 4.223166 3.782451 2.487366 1.347842 2.443826 16 H 4.881758 4.664935 3.486968 2.140402 2.703312 17 H 4.930493 4.232646 2.786509 2.150140 3.454616 18 O 4.746873 3.868393 2.904811 3.206301 4.298632 19 O 6.398947 5.805484 4.577998 4.003518 4.930181 6 7 8 9 10 6 C 0.000000 7 H 2.183850 0.000000 8 H 3.439720 2.494831 0.000000 9 H 2.130312 4.305988 5.011742 0.000000 10 H 1.089595 2.458326 4.305011 2.491972 0.000000 11 S 4.919240 6.104329 5.138460 4.318368 5.788100 12 C 4.213644 4.570464 2.632195 4.656788 5.301070 13 H 4.922913 5.562831 3.713127 4.933209 6.007224 14 H 4.869586 4.756956 2.426491 5.610084 5.929039 15 C 3.677545 5.309228 4.659162 2.640467 4.575300 16 H 4.046349 5.940058 5.614109 2.439802 4.766381 17 H 4.604760 6.013423 4.937397 3.716621 5.562636 18 O 4.934232 5.632806 4.208788 4.901574 5.904513 19 O 6.009680 7.399374 6.432315 4.985299 6.832744 11 12 13 14 15 11 S 0.000000 12 C 3.450765 0.000000 13 H 3.170450 1.080994 0.000000 14 H 4.201449 1.081589 1.799280 0.000000 15 C 2.717427 2.942410 2.709157 4.023130 0.000000 16 H 3.146960 4.022920 3.733399 5.103230 1.080854 17 H 2.727596 2.719552 2.110002 3.745517 1.081116 18 O 1.417799 2.569017 2.472965 3.054803 3.214599 19 O 1.415269 4.439261 3.861649 5.226799 3.165621 16 17 18 19 16 H 0.000000 17 H 1.795132 0.000000 18 O 3.987104 3.061588 0.000000 19 O 3.259034 2.938958 2.593123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256380 0.6448968 0.5674568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8811782875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967953168839E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190139 -0.000159776 -0.000155613 2 6 0.000644841 -0.000067716 0.000353206 3 6 0.000689488 0.000124654 0.000551547 4 6 0.000455860 0.000157093 0.000498934 5 6 0.000037482 0.000043916 0.000019892 6 6 -0.000123795 -0.000118051 -0.000382401 7 1 0.000005510 -0.000024588 -0.000032101 8 1 0.000078622 -0.000012999 0.000048927 9 1 -0.000014711 0.000008983 -0.000005688 10 1 -0.000046797 -0.000010639 -0.000067212 11 16 -0.002312495 0.000256310 -0.001776399 12 6 0.001068616 0.000241678 0.000985400 13 1 0.000081976 0.000028672 0.000071945 14 1 0.000122305 0.000005476 0.000128026 15 6 0.000723301 0.000297902 0.001069560 16 1 0.000059190 0.000029894 0.000116716 17 1 0.000063649 0.000040882 0.000073413 18 8 -0.001612457 0.000212273 -0.001234313 19 8 -0.000110724 -0.001053965 -0.000263840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312495 RMS 0.000592868 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005221901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.76755 # 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 3.078930 0.259085 -0.599321 2 6 0 2.251260 1.195674 -0.096290 3 6 0 1.005700 0.844643 0.603379 4 6 0 0.675845 -0.597353 0.728565 5 6 0 1.623257 -1.555658 0.136085 6 6 0 2.756916 -1.156196 -0.473525 7 1 0 4.002288 0.520062 -1.112720 8 1 0 2.471545 2.259985 -0.188886 9 1 0 1.370551 -2.611282 0.232659 10 1 0 3.466127 -1.868936 -0.893260 11 16 0 -2.060890 -0.145493 -0.692955 12 6 0 0.200798 1.818410 1.067233 13 1 0 -0.728223 1.640970 1.590581 14 1 0 0.409546 2.871400 0.935702 15 6 0 -0.444746 -1.040262 1.331593 16 1 0 -0.702626 -2.087069 1.407718 17 1 0 -1.130252 -0.408347 1.878679 18 8 0 -1.590732 1.191012 -0.710371 19 8 0 -3.230500 -0.746351 -0.171037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347322 0.000000 3 C 2.467316 1.471116 0.000000 4 C 2.876037 2.525325 1.484530 0.000000 5 C 2.439897 2.831645 2.522139 1.472064 0.000000 6 C 1.456894 2.435013 2.868770 2.467425 1.347730 7 H 1.088245 2.134404 3.468413 3.962849 3.395278 8 H 2.130956 1.090805 2.186224 3.497232 3.922286 9 H 3.442347 3.921322 3.494849 2.187338 1.089738 10 H 2.182842 3.391592 3.956911 3.468849 2.133978 11 S 5.156569 4.555149 3.473446 3.116828 4.030982 12 C 3.673219 2.438438 1.345827 2.485212 3.778196 13 H 4.604312 3.452701 2.148300 2.779311 4.226518 14 H 4.038081 2.695362 2.138594 3.485122 4.659542 15 C 4.222917 3.782421 2.487359 1.347418 2.443667 16 H 4.881886 4.665178 3.487158 2.140253 2.703549 17 H 4.929824 4.231786 2.785438 2.149528 3.454674 18 O 4.763042 3.890762 2.930421 3.225858 4.311660 19 O 6.403377 5.816077 4.590901 4.011361 4.930341 6 7 8 9 10 6 C 0.000000 7 H 2.183887 0.000000 8 H 3.439876 2.494790 0.000000 9 H 2.130253 4.305972 5.011898 0.000000 10 H 1.089567 2.458240 4.305035 2.492029 0.000000 11 S 4.927568 6.114024 5.155907 4.325699 5.792953 12 C 4.213782 4.570474 2.632321 4.656931 5.301172 13 H 4.922486 5.562554 3.713246 4.932591 6.006786 14 H 4.870072 4.757375 2.427007 5.610491 5.929467 15 C 3.677300 5.308991 4.659210 2.640278 4.575107 16 H 4.046484 5.940198 5.614390 2.440005 4.766611 17 H 4.604587 6.012768 4.936371 3.717031 5.562703 18 O 4.946466 5.647471 4.232817 4.910799 5.913422 19 O 6.009045 7.402958 6.446060 4.981025 6.828369 11 12 13 14 15 11 S 0.000000 12 C 3.474249 0.000000 13 H 3.190922 1.080953 0.000000 14 H 4.225780 1.081510 1.799262 0.000000 15 C 2.740680 2.942553 2.708586 4.023387 0.000000 16 H 3.166611 4.023042 3.732609 5.103542 1.080788 17 H 2.747450 2.718195 2.108157 3.743919 1.080989 18 O 1.416897 2.600593 2.498152 3.087778 3.234422 19 O 1.414714 4.459273 3.881235 5.250041 3.178790 16 17 18 19 16 H 0.000000 17 H 1.795209 0.000000 18 O 4.002605 3.077852 0.000000 19 O 3.268048 2.954086 2.594821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143808 0.6413824 0.5654599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5053855965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996147105189E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183636 -0.000153223 -0.000132941 2 6 0.000614079 -0.000068857 0.000334120 3 6 0.000650436 0.000117183 0.000511961 4 6 0.000424686 0.000152583 0.000458409 5 6 0.000027967 0.000045130 0.000017593 6 6 -0.000120290 -0.000111037 -0.000351155 7 1 0.000006115 -0.000023599 -0.000027943 8 1 0.000075094 -0.000013561 0.000046635 9 1 -0.000014935 0.000009183 -0.000005327 10 1 -0.000045208 -0.000009399 -0.000061474 11 16 -0.002125447 0.000213724 -0.001616971 12 6 0.000988389 0.000226469 0.000883065 13 1 0.000077516 0.000027479 0.000068622 14 1 0.000111359 0.000006124 0.000111126 15 6 0.000647022 0.000292172 0.000946634 16 1 0.000050805 0.000028995 0.000101136 17 1 0.000059152 0.000038819 0.000068836 18 8 -0.001528031 0.000207729 -0.001101880 19 8 -0.000082347 -0.000985913 -0.000250446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125447 RMS 0.000544980 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005299411 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 4.03669 # 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 3.081296 0.257177 -0.600909 2 6 0 2.258557 1.194985 -0.092275 3 6 0 1.013321 0.846219 0.609501 4 6 0 0.680664 -0.595537 0.734049 5 6 0 1.623581 -1.555197 0.136233 6 6 0 2.755475 -1.157587 -0.477663 7 1 0 4.003719 0.516591 -1.116810 8 1 0 2.482212 2.258808 -0.182215 9 1 0 1.368409 -2.610328 0.231812 10 1 0 3.460689 -1.871244 -0.902473 11 16 0 -2.070102 -0.144416 -0.700159 12 6 0 0.212632 1.821008 1.077652 13 1 0 -0.717539 1.644508 1.599206 14 1 0 0.425250 2.873727 0.950827 15 6 0 -0.437100 -1.036724 1.342724 16 1 0 -0.696018 -2.083036 1.421250 17 1 0 -1.122425 -0.402499 1.887140 18 8 0 -1.604509 1.192779 -0.720000 19 8 0 -3.231525 -0.755385 -0.173121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347253 0.000000 3 C 2.467506 1.471306 0.000000 4 C 2.876155 2.525575 1.484869 0.000000 5 C 2.439879 2.831769 2.522539 1.472218 0.000000 6 C 1.457020 2.435169 2.869192 2.467587 1.347644 7 H 1.088262 2.134358 3.468615 3.962980 3.395214 8 H 2.130900 1.090793 2.186290 3.497485 3.922409 9 H 3.442382 3.921454 3.495205 2.187377 1.089747 10 H 2.182901 3.391652 3.957307 3.469030 2.133954 11 S 5.167981 4.571740 3.493432 3.134833 4.041430 12 C 3.673196 2.438533 1.345541 2.485318 3.778334 13 H 4.603948 3.452583 2.147710 2.778718 4.226020 14 H 4.038416 2.695784 2.138485 3.485402 4.659929 15 C 4.222677 3.782369 2.487330 1.347044 2.443531 16 H 4.881989 4.665371 3.487307 2.140128 2.703779 17 H 4.929182 4.230967 2.784433 2.148956 3.454698 18 O 4.779781 3.913735 2.956470 3.245666 4.324936 19 O 6.407807 5.826790 4.603950 4.019170 4.930260 6 7 8 9 10 6 C 0.000000 7 H 2.183917 0.000000 8 H 3.440017 2.494749 0.000000 9 H 2.130203 4.305957 5.012032 0.000000 10 H 1.089540 2.458165 4.305057 2.492084 0.000000 11 S 4.935809 6.123874 5.173714 4.332742 5.797630 12 C 4.213915 4.570505 2.632476 4.657038 5.301273 13 H 4.922087 5.562304 3.713386 4.931995 6.006372 14 H 4.870526 4.757800 2.427551 5.610828 5.929870 15 C 3.677084 5.308764 4.659222 2.640117 4.574942 16 H 4.046619 5.940314 5.614610 2.440216 4.766839 17 H 4.604406 6.012138 4.935402 3.717375 5.562741 18 O 4.959073 5.662766 4.257572 4.920143 5.922649 19 O 6.008218 7.406567 6.460049 4.976362 6.823696 11 12 13 14 15 11 S 0.000000 12 C 3.497768 0.000000 13 H 3.211970 1.080920 0.000000 14 H 4.249909 1.081439 1.799261 0.000000 15 C 2.763382 2.942625 2.708031 4.023538 0.000000 16 H 3.185393 4.023091 3.731851 5.103728 1.080728 17 H 2.767457 2.716916 2.106437 3.742411 1.080879 18 O 1.416072 2.632153 2.523785 3.120445 3.253975 19 O 1.414198 4.479336 3.901379 5.273113 3.191512 16 17 18 19 16 H 0.000000 17 H 1.795294 0.000000 18 O 4.017619 3.094268 0.000000 19 O 3.276198 2.969429 2.596459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033955 0.6378824 0.5634366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1328139501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102208040560E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177712 -0.000146797 -0.000111554 2 6 0.000581803 -0.000069173 0.000312513 3 6 0.000611346 0.000110483 0.000473103 4 6 0.000393351 0.000147429 0.000418358 5 6 0.000018578 0.000045773 0.000013802 6 6 -0.000114516 -0.000104214 -0.000319090 7 1 0.000006716 -0.000022630 -0.000024064 8 1 0.000071233 -0.000013926 0.000043756 9 1 -0.000015167 0.000009349 -0.000005296 10 1 -0.000043117 -0.000008308 -0.000055631 11 16 -0.001954220 0.000176860 -0.001473549 12 6 0.000917717 0.000212875 0.000795874 13 1 0.000073486 0.000026381 0.000065330 14 1 0.000102109 0.000006451 0.000097307 15 6 0.000579888 0.000283748 0.000839419 16 1 0.000043687 0.000027945 0.000087825 17 1 0.000055021 0.000036668 0.000064395 18 8 -0.001449136 0.000201955 -0.000985666 19 8 -0.000056490 -0.000920870 -0.000236831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954220 RMS 0.000501623 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005439864 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 4.30583 # 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 3.083792 0.255181 -0.602364 2 6 0 2.266026 1.194242 -0.088207 3 6 0 1.021098 0.847813 0.615626 4 6 0 0.685500 -0.593625 0.739470 5 6 0 1.623802 -1.554691 0.136344 6 6 0 2.754004 -1.159004 -0.481730 7 1 0 4.005350 0.512977 -1.120652 8 1 0 2.493166 2.257538 -0.175462 9 1 0 1.366049 -2.609298 0.230876 10 1 0 3.455154 -1.873616 -0.911564 11 16 0 -2.079281 -0.143426 -0.707302 12 6 0 0.224562 1.823682 1.087882 13 1 0 -0.706490 1.648244 1.608168 14 1 0 0.440914 2.876075 0.965302 15 6 0 -0.429665 -1.033007 1.353460 16 1 0 -0.689834 -2.078799 1.434031 17 1 0 -1.114489 -0.396565 1.895727 18 8 0 -1.618682 1.194663 -0.729363 19 8 0 -3.232403 -0.764568 -0.175238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347194 0.000000 3 C 2.467675 1.471476 0.000000 4 C 2.876246 2.525783 1.485162 0.000000 5 C 2.439856 2.831873 2.522893 1.472351 0.000000 6 C 1.457131 2.435312 2.869576 2.467729 1.347568 7 H 1.088279 2.134317 3.468794 3.963083 3.395152 8 H 2.130848 1.090781 2.186351 3.497697 3.922512 9 H 3.442408 3.921567 3.495517 2.187408 1.089757 10 H 2.182955 3.391709 3.957665 3.469189 2.133934 11 S 5.179500 4.588500 3.513551 3.152752 4.051695 12 C 3.673189 2.438638 1.345293 2.485403 3.778452 13 H 4.603620 3.452486 2.147182 2.778174 4.225556 14 H 4.038745 2.696197 2.138395 3.485634 4.660266 15 C 4.222447 3.782301 2.487287 1.346713 2.443410 16 H 4.882071 4.665524 3.487425 2.140023 2.703995 17 H 4.928569 4.230194 2.783498 2.148423 3.454695 18 O 4.797084 3.937264 2.982908 3.265686 4.338445 19 O 6.412226 5.837571 4.617088 4.026894 4.929919 6 7 8 9 10 6 C 0.000000 7 H 2.183943 0.000000 8 H 3.440144 2.494709 0.000000 9 H 2.130159 4.305943 5.012145 0.000000 10 H 1.089514 2.458101 4.305078 2.492139 0.000000 11 S 4.943978 6.133878 5.191797 4.339471 5.802177 12 C 4.214044 4.570549 2.632648 4.657120 5.301370 13 H 4.921720 5.562079 3.713540 4.931432 6.005983 14 H 4.870949 4.758218 2.428100 5.611112 5.930247 15 C 3.676893 5.308546 4.659210 2.639977 4.574798 16 H 4.046749 5.940409 5.614782 2.440423 4.767058 17 H 4.604220 6.011535 4.934497 3.717658 5.562751 18 O 4.972067 5.678692 4.282967 4.929585 5.932230 19 O 6.007210 7.410195 6.474200 4.971289 6.818767 11 12 13 14 15 11 S 0.000000 12 C 3.521348 0.000000 13 H 3.233580 1.080895 0.000000 14 H 4.273918 1.081372 1.799273 0.000000 15 C 2.785557 2.942655 2.707512 4.023618 0.000000 16 H 3.203364 4.023095 3.731146 5.103830 1.080675 17 H 2.787591 2.715726 2.104851 3.741008 1.080785 18 O 1.415317 2.663756 2.549879 3.152931 3.273291 19 O 1.413718 4.499457 3.922045 5.296071 3.203797 16 17 18 19 16 H 0.000000 17 H 1.795385 0.000000 18 O 4.032194 3.110839 0.000000 19 O 3.283536 2.984943 2.598026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926759 0.6344006 0.5613896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7635654363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104597655231E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172086 -0.000140576 -0.000092020 2 6 0.000548834 -0.000068781 0.000289614 3 6 0.000573047 0.000104382 0.000435865 4 6 0.000362826 0.000141825 0.000380065 5 6 0.000009755 0.000045913 0.000009432 6 6 -0.000107281 -0.000097696 -0.000287537 7 1 0.000007270 -0.000021690 -0.000020529 8 1 0.000067187 -0.000014092 0.000040533 9 1 -0.000015357 0.000009484 -0.000005446 10 1 -0.000040698 -0.000007371 -0.000049921 11 16 -0.001798760 0.000145825 -0.001345335 12 6 0.000854942 0.000200110 0.000721535 13 1 0.000069828 0.000025284 0.000062161 14 1 0.000094175 0.000006508 0.000085965 15 6 0.000521041 0.000273690 0.000746320 16 1 0.000037660 0.000026842 0.000076504 17 1 0.000051270 0.000034505 0.000060153 18 8 -0.001374961 0.000195230 -0.000884016 19 8 -0.000032862 -0.000859392 -0.000223345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798760 RMS 0.000462515 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005622877 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 4.57497 # 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 3.086416 0.253103 -0.603675 2 6 0 2.273632 1.193448 -0.084129 3 6 0 1.028999 0.849423 0.621725 4 6 0 0.690329 -0.591625 0.744800 5 6 0 1.623915 -1.554140 0.136405 6 6 0 2.752524 -1.160444 -0.485689 7 1 0 4.007180 0.509229 -1.124231 8 1 0 2.504337 2.256179 -0.168717 9 1 0 1.363467 -2.608194 0.229827 10 1 0 3.449575 -1.876046 -0.920453 11 16 0 -2.088421 -0.142516 -0.714387 12 6 0 0.236601 1.826426 1.097964 13 1 0 -0.695085 1.652163 1.617469 14 1 0 0.456588 2.878446 0.979243 15 6 0 -0.422430 -1.029135 1.363827 16 1 0 -0.684044 -2.074383 1.446123 17 1 0 -1.106457 -0.390557 1.904422 18 8 0 -1.633238 1.196660 -0.738477 19 8 0 -3.233120 -0.773881 -0.177376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467827 1.471630 0.000000 4 C 2.876314 2.525957 1.485417 0.000000 5 C 2.439827 2.831962 2.523208 1.472468 0.000000 6 C 1.457230 2.435445 2.869925 2.467854 1.347500 7 H 1.088295 2.134281 3.468956 3.963163 3.395092 8 H 2.130802 1.090769 2.186408 3.497874 3.922598 9 H 3.442427 3.921664 3.495793 2.187433 1.089766 10 H 2.183005 3.391765 3.957990 3.469329 2.133918 11 S 5.191119 4.605381 3.533758 3.170548 4.061769 12 C 3.673196 2.438750 1.345078 2.485471 3.778554 13 H 4.603325 3.452410 2.146710 2.777680 4.225126 14 H 4.039065 2.696596 2.138319 3.485827 4.660563 15 C 4.222227 3.782222 2.487236 1.346418 2.443302 16 H 4.882134 4.665644 3.487519 2.139936 2.704198 17 H 4.927985 4.229469 2.782631 2.147928 3.454670 18 O 4.814936 3.961290 3.009690 3.285885 4.352169 19 O 6.416617 5.848368 4.630263 4.034486 4.929306 6 7 8 9 10 6 C 0.000000 7 H 2.183966 0.000000 8 H 3.440258 2.494670 0.000000 9 H 2.130122 4.305928 5.012239 0.000000 10 H 1.089489 2.458045 4.305097 2.492193 0.000000 11 S 4.952093 6.144029 5.210078 4.345876 5.806633 12 C 4.214169 4.570604 2.632830 4.657182 5.301463 13 H 4.921386 5.561880 3.713704 4.930906 6.005623 14 H 4.871342 4.758623 2.428642 5.611352 5.930599 15 C 3.676722 5.308337 4.659178 2.639850 4.574670 16 H 4.046872 5.940484 5.614912 2.440621 4.767265 17 H 4.604030 6.010960 4.933654 3.717891 5.562735 18 O 4.985454 5.695234 4.308913 4.939107 5.942191 19 O 6.006032 7.413829 6.488432 4.965797 6.813614 11 12 13 14 15 11 S 0.000000 12 C 3.545007 0.000000 13 H 3.255734 1.080876 0.000000 14 H 4.297867 1.081311 1.799292 0.000000 15 C 2.807239 2.942658 2.707035 4.023651 0.000000 16 H 3.220588 4.023073 3.730500 5.103874 1.080628 17 H 2.807835 2.714626 2.103395 3.739712 1.080703 18 O 1.414625 2.695445 2.576450 3.185332 3.292401 19 O 1.413272 4.519631 3.943194 5.318948 3.215656 16 17 18 19 16 H 0.000000 17 H 1.795479 0.000000 18 O 4.046378 3.127567 0.000000 19 O 3.290113 3.000587 2.599517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822136 0.6309407 0.5593219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3977567853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106803872877E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166453 -0.000134594 -0.000074756 2 6 0.000515840 -0.000067811 0.000266428 3 6 0.000536115 0.000098706 0.000400938 4 6 0.000333845 0.000135870 0.000344442 5 6 0.000001830 0.000045627 0.000005225 6 6 -0.000099295 -0.000091515 -0.000257457 7 1 0.000007722 -0.000020772 -0.000017397 8 1 0.000063071 -0.000014072 0.000037161 9 1 -0.000015454 0.000009593 -0.000005648 10 1 -0.000038110 -0.000006574 -0.000044525 11 16 -0.001658296 0.000120358 -0.001231248 12 6 0.000798598 0.000187762 0.000657790 13 1 0.000066480 0.000024142 0.000059130 14 1 0.000087252 0.000006346 0.000076577 15 6 0.000469554 0.000262627 0.000665680 16 1 0.000032577 0.000025724 0.000066913 17 1 0.000047878 0.000032376 0.000056140 18 8 -0.001304861 0.000187809 -0.000795115 19 8 -0.000011196 -0.000801602 -0.000210278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658296 RMS 0.000427289 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005838763 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 4.84412 # 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 3.089161 0.250949 -0.604842 2 6 0 2.281339 1.192605 -0.080076 3 6 0 1.036999 0.851046 0.627779 4 6 0 0.695132 -0.589548 0.750021 5 6 0 1.623921 -1.553549 0.136411 6 6 0 2.751052 -1.161906 -0.489514 7 1 0 4.009204 0.505355 -1.127544 8 1 0 2.515658 2.254737 -0.162053 9 1 0 1.360668 -2.607019 0.228655 10 1 0 3.443991 -1.878529 -0.929083 11 16 0 -2.097518 -0.141675 -0.721419 12 6 0 0.248753 1.829231 1.107934 13 1 0 -0.683338 1.656241 1.627106 14 1 0 0.472301 2.880834 0.992746 15 6 0 -0.415381 -1.025129 1.373851 16 1 0 -0.678615 -2.069812 1.457587 17 1 0 -1.098343 -0.384487 1.913213 18 8 0 -1.648158 1.198762 -0.747356 19 8 0 -3.233665 -0.783308 -0.179528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467964 1.471770 0.000000 4 C 2.876363 2.526101 1.485640 0.000000 5 C 2.439795 2.832036 2.523489 1.472571 0.000000 6 C 1.457319 2.435568 2.870244 2.467964 1.347438 7 H 1.088310 2.134249 3.469102 3.963223 3.395032 8 H 2.130759 1.090756 2.186463 3.498021 3.922667 9 H 3.442439 3.921747 3.496037 2.187453 1.089775 10 H 2.183051 3.391819 3.958284 3.469451 2.133904 11 S 5.202825 4.622339 3.554016 3.188201 4.071655 12 C 3.673213 2.438866 1.344889 2.485527 3.778643 13 H 4.603063 3.452353 2.146288 2.777233 4.224733 14 H 4.039374 2.696977 2.138253 3.485989 4.660825 15 C 4.222016 3.782135 2.487179 1.346155 2.443202 16 H 4.882180 4.665737 3.487595 2.139863 2.704386 17 H 4.927430 4.228791 2.781827 2.147468 3.454628 18 O 4.833307 3.985756 3.036770 3.306237 4.366093 19 O 6.420959 5.859129 4.643428 4.041912 4.928411 6 7 8 9 10 6 C 0.000000 7 H 2.183984 0.000000 8 H 3.440362 2.494632 0.000000 9 H 2.130091 4.305913 5.012318 0.000000 10 H 1.089465 2.457998 4.305116 2.492246 0.000000 11 S 4.960169 6.154319 5.228487 4.351967 5.811034 12 C 4.214290 4.570668 2.633018 4.657231 5.301553 13 H 4.921084 5.561707 3.713875 4.930417 6.005293 14 H 4.871709 4.759014 2.429170 5.611557 5.930928 15 C 3.676566 5.308136 4.659132 2.639735 4.574555 16 H 4.046988 5.940541 5.615010 2.440807 4.767459 17 H 4.603837 6.010412 4.932873 3.718080 5.562698 18 O 4.999229 5.712364 4.335324 4.948698 5.952540 19 O 6.004687 7.417448 6.502672 4.959883 6.808262 11 12 13 14 15 11 S 0.000000 12 C 3.568752 0.000000 13 H 3.278411 1.080860 0.000000 14 H 4.321793 1.081255 1.799317 0.000000 15 C 2.828468 2.942644 2.706599 4.023651 0.000000 16 H 3.237139 4.023034 3.729910 5.103879 1.080586 17 H 2.828179 2.713612 2.102060 3.738516 1.080634 18 O 1.413990 2.727245 2.603505 3.217712 3.311337 19 O 1.412858 4.539840 3.964781 5.341755 3.227102 16 17 18 19 16 H 0.000000 17 H 1.795574 0.000000 18 O 4.060217 3.144456 0.000000 19 O 3.295986 3.016327 2.600935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719975 0.6275054 0.5572369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0355082276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000035 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108844840897E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160517 -0.000128791 -0.000060005 2 6 0.000483367 -0.000066410 0.000243724 3 6 0.000500891 0.000093320 0.000368689 4 6 0.000306864 0.000129649 0.000312056 5 6 -0.000004902 0.000044963 0.000001726 6 6 -0.000091154 -0.000085707 -0.000229508 7 1 0.000008027 -0.000019873 -0.000014697 8 1 0.000058985 -0.000013895 0.000033798 9 1 -0.000015422 0.000009666 -0.000005798 10 1 -0.000035486 -0.000005894 -0.000039549 11 16 -0.001531674 0.000099970 -0.001130091 12 6 0.000747422 0.000175634 0.000602605 13 1 0.000063369 0.000022942 0.000056198 14 1 0.000081104 0.000006025 0.000068707 15 6 0.000424554 0.000250934 0.000595974 16 1 0.000028295 0.000024610 0.000058790 17 1 0.000044812 0.000030293 0.000052368 18 8 -0.001238294 0.000179927 -0.000717135 19 8 0.000008726 -0.000747362 -0.000197850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531674 RMS 0.000395543 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006085622 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 5.11326 # 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 3.092015 0.248724 -0.605873 2 6 0 2.289116 1.191717 -0.076076 3 6 0 1.045074 0.852676 0.633778 4 6 0 0.699900 -0.587405 0.755131 5 6 0 1.623826 -1.552922 0.136368 6 6 0 2.749598 -1.163389 -0.493190 7 1 0 4.011403 0.501364 -1.130609 8 1 0 2.527074 2.253218 -0.155526 9 1 0 1.357666 -2.605779 0.227369 10 1 0 3.438434 -1.881058 -0.937421 11 16 0 -2.106572 -0.140891 -0.728410 12 6 0 0.261014 1.832081 1.117817 13 1 0 -0.671268 1.660450 1.637072 14 1 0 0.488066 2.883231 1.005886 15 6 0 -0.408503 -1.021008 1.383565 16 1 0 -0.673514 -2.065108 1.468488 17 1 0 -1.090155 -0.378370 1.922090 18 8 0 -1.663419 1.200963 -0.756012 19 8 0 -3.234024 -0.792829 -0.181686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468088 1.471897 0.000000 4 C 2.876396 2.526219 1.485835 0.000000 5 C 2.439759 2.832099 2.523742 1.472661 0.000000 6 C 1.457398 2.435683 2.870536 2.468061 1.347384 7 H 1.088325 2.134221 3.469234 3.963267 3.394974 8 H 2.130720 1.090744 2.186514 3.498142 3.922724 9 H 3.442447 3.921817 3.496254 2.187469 1.089784 10 H 2.183094 3.391871 3.958552 3.469558 2.133893 11 S 5.214606 4.639337 3.574298 3.205706 4.081364 12 C 3.673240 2.438984 1.344723 2.485573 3.778723 13 H 4.602833 3.452312 2.145910 2.776828 4.224374 14 H 4.039671 2.697340 2.138195 3.486125 4.661059 15 C 4.221813 3.782043 2.487119 1.345919 2.443111 16 H 4.882212 4.665807 3.487656 2.139801 2.704561 17 H 4.926904 4.228157 2.781083 2.147041 3.454572 18 O 4.852159 4.010602 3.064108 3.326724 4.380206 19 O 6.425227 5.869809 4.656539 4.049146 4.927231 6 7 8 9 10 6 C 0.000000 7 H 2.184000 0.000000 8 H 3.440456 2.494596 0.000000 9 H 2.130063 4.305899 5.012383 0.000000 10 H 1.089442 2.457956 4.305133 2.492298 0.000000 11 S 4.968220 6.164728 5.246964 4.357767 5.815406 12 C 4.214408 4.570738 2.633209 4.657268 5.301641 13 H 4.920814 5.561560 3.714051 4.929964 6.004993 14 H 4.872052 4.759391 2.429681 5.611731 5.931236 15 C 3.676423 5.307943 4.659074 2.639629 4.574449 16 H 4.047095 5.940583 5.615080 2.440982 4.767640 17 H 4.603644 6.009891 4.932149 3.718233 5.562642 18 O 5.013378 5.730041 4.362116 4.958355 5.963277 19 O 6.003173 7.421025 6.516851 4.953558 6.802726 11 12 13 14 15 11 S 0.000000 12 C 3.592580 0.000000 13 H 3.301580 1.080848 0.000000 14 H 4.345715 1.081202 1.799346 0.000000 15 C 2.849294 2.942617 2.706202 4.023626 0.000000 16 H 3.253095 4.022983 3.729371 5.103854 1.080549 17 H 2.848622 2.712675 2.100831 3.737413 1.080575 18 O 1.413407 2.759164 2.631034 3.250107 3.330129 19 O 1.412473 4.560061 3.986751 5.364486 3.238155 16 17 18 19 16 H 0.000000 17 H 1.795669 0.000000 18 O 4.073762 3.161512 0.000000 19 O 3.301209 3.032133 2.602280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620136 0.6240972 0.5551382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6769289648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110736535473E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154072 -0.000123114 -0.000047831 2 6 0.000451792 -0.000064715 0.000222034 3 6 0.000467561 0.000088103 0.000339250 4 6 0.000282138 0.000123205 0.000283168 5 6 -0.000010299 0.000043969 -0.000000743 6 6 -0.000083284 -0.000080265 -0.000204048 7 1 0.000008157 -0.000018985 -0.000012430 8 1 0.000055000 -0.000013597 0.000030557 9 1 -0.000015236 0.000009698 -0.000005834 10 1 -0.000032929 -0.000005303 -0.000035047 11 16 -0.001417588 0.000084064 -0.001040635 12 6 0.000700360 0.000163675 0.000554213 13 1 0.000060432 0.000021688 0.000053319 14 1 0.000075550 0.000005597 0.000062006 15 6 0.000385240 0.000238820 0.000535805 16 1 0.000024701 0.000023502 0.000051919 17 1 0.000042039 0.000028261 0.000048846 18 8 -0.001174813 0.000171793 -0.000648321 19 8 0.000027107 -0.000696395 -0.000186228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417588 RMS 0.000366873 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006366665 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 5.38241 # 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 3.094959 0.246435 -0.606782 2 6 0 2.296933 1.190785 -0.072149 3 6 0 1.053208 0.854307 0.639716 4 6 0 0.704628 -0.585208 0.760133 5 6 0 1.623640 -1.552263 0.136286 6 6 0 2.748170 -1.164890 -0.496710 7 1 0 4.013753 0.497270 -1.133451 8 1 0 2.538535 2.251629 -0.149177 9 1 0 1.354485 -2.604479 0.225991 10 1 0 3.432922 -1.883626 -0.945451 11 16 0 -2.115583 -0.140150 -0.735371 12 6 0 0.273373 1.834963 1.127630 13 1 0 -0.658904 1.664764 1.647346 14 1 0 0.503881 2.885627 1.018714 15 6 0 -0.401778 -1.016794 1.393003 16 1 0 -0.668704 -2.060293 1.478892 17 1 0 -1.081900 -0.372220 1.931048 18 8 0 -1.678995 1.203259 -0.764454 19 8 0 -3.234186 -0.802430 -0.183846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472013 0.000000 4 C 2.876415 2.526317 1.486005 0.000000 5 C 2.439722 2.832151 2.523968 1.472740 0.000000 6 C 1.457469 2.435790 2.870804 2.468146 1.347334 7 H 1.088339 2.134196 3.469355 3.963297 3.394917 8 H 2.130684 1.090731 2.186563 3.498242 3.922769 9 H 3.442451 3.921878 3.496447 2.187482 1.089793 10 H 2.183134 3.391921 3.958797 3.469653 2.133884 11 S 5.226445 4.656345 3.594585 3.223073 4.090922 12 C 3.673275 2.439104 1.344577 2.485611 3.778794 13 H 4.602633 3.452288 2.145573 2.776461 4.224046 14 H 4.039957 2.697686 2.138144 3.486238 4.661267 15 C 4.221617 3.781946 2.487055 1.345707 2.443027 16 H 4.882231 4.665859 3.487705 2.139750 2.704722 17 H 4.926404 4.227564 2.780394 2.146646 3.454507 18 O 4.871448 4.035771 3.091664 3.347332 4.394500 19 O 6.429391 5.880362 4.669558 4.056173 4.925769 6 7 8 9 10 6 C 0.000000 7 H 2.184014 0.000000 8 H 3.440542 2.494562 0.000000 9 H 2.130040 4.305884 5.012436 0.000000 10 H 1.089420 2.457921 4.305150 2.492350 0.000000 11 S 4.976258 6.175235 5.265458 4.363314 5.819773 12 C 4.214524 4.570815 2.633402 4.657295 5.301728 13 H 4.920576 5.561438 3.714232 4.929545 6.004723 14 H 4.872374 4.759754 2.430172 5.611881 5.931526 15 C 3.676291 5.307756 4.659007 2.639531 4.574351 16 H 4.047193 5.940611 5.615128 2.441146 4.767807 17 H 4.603452 6.009396 4.931477 3.718356 5.562572 18 O 5.027883 5.748213 4.389214 4.968083 5.974388 19 O 6.001486 7.424526 6.530910 4.946842 6.797011 11 12 13 14 15 11 S 0.000000 12 C 3.616483 0.000000 13 H 3.325202 1.080839 0.000000 14 H 4.369638 1.081153 1.799376 0.000000 15 C 2.869776 2.942579 2.705837 4.023581 0.000000 16 H 3.268543 4.022923 3.728876 5.103807 1.080516 17 H 2.869172 2.711807 2.099694 3.736391 1.080525 18 O 1.412870 2.791195 2.659013 3.282529 3.348812 19 O 1.412115 4.580260 4.009038 5.387120 3.248837 16 17 18 19 16 H 0.000000 17 H 1.795764 0.000000 18 O 4.087060 3.178739 0.000000 19 O 3.305846 3.047982 2.603558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522451 0.6207180 0.5530295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3221080259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112492866200E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147006 -0.000117495 -0.000038124 2 6 0.000421392 -0.000062845 0.000201669 3 6 0.000436174 0.000082979 0.000312561 4 6 0.000259716 0.000116560 0.000257790 5 6 -0.000014304 0.000042677 -0.000002055 6 6 -0.000075974 -0.000075183 -0.000181202 7 1 0.000008102 -0.000018099 -0.000010581 8 1 0.000051160 -0.000013213 0.000027507 9 1 -0.000014889 0.000009675 -0.000005718 10 1 -0.000030506 -0.000004778 -0.000031029 11 16 -0.001314716 0.000072055 -0.000961647 12 6 0.000656557 0.000151892 0.000511124 13 1 0.000057605 0.000020391 0.000050445 14 1 0.000070450 0.000005105 0.000056200 15 6 0.000350940 0.000226419 0.000483973 16 1 0.000021699 0.000022401 0.000046120 17 1 0.000039529 0.000026280 0.000045580 18 8 -0.001114041 0.000163569 -0.000587072 19 8 0.000044100 -0.000648388 -0.000175540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314716 RMS 0.000340896 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006691591 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 5.65156 # 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 3.097974 0.244088 -0.607588 2 6 0 2.304766 1.189812 -0.068310 3 6 0 1.061382 0.855932 0.645592 4 6 0 0.709318 -0.582969 0.765041 5 6 0 1.623377 -1.551579 0.136184 6 6 0 2.746769 -1.166408 -0.500073 7 1 0 4.016221 0.493084 -1.136109 8 1 0 2.550000 2.249975 -0.143030 9 1 0 1.351155 -2.603128 0.224553 10 1 0 3.427465 -1.886228 -0.953175 11 16 0 -2.124557 -0.139435 -0.742321 12 6 0 0.285815 1.837860 1.137380 13 1 0 -0.646277 1.669152 1.657896 14 1 0 0.519734 2.888010 1.031263 15 6 0 -0.395184 -1.012508 1.402207 16 1 0 -0.664145 -2.055390 1.488868 17 1 0 -1.073581 -0.366053 1.940088 18 8 0 -1.694859 1.205645 -0.772685 19 8 0 -3.234137 -0.812094 -0.186005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876423 2.526397 1.486154 0.000000 5 C 2.439683 2.832195 2.524172 1.472810 0.000000 6 C 1.457533 2.435889 2.871052 2.468222 1.347290 7 H 1.088353 2.134174 3.469465 3.963315 3.394861 8 H 2.130651 1.090719 2.186609 3.498324 3.922805 9 H 3.442451 3.921930 3.496618 2.187492 1.089802 10 H 2.183171 3.391969 3.959021 3.469737 2.133877 11 S 5.238327 4.673338 3.614867 3.240326 4.100357 12 C 3.673318 2.439225 1.344449 2.485639 3.778857 13 H 4.602461 3.452277 2.145271 2.776126 4.223747 14 H 4.040233 2.698014 2.138098 3.486332 4.661453 15 C 4.221429 3.781847 2.486991 1.345515 2.442949 16 H 4.882239 4.665895 3.487744 2.139708 2.704872 17 H 4.925931 4.227009 2.779754 2.146280 3.454435 18 O 4.891124 4.061207 3.119403 3.368058 4.408970 19 O 6.433418 5.890749 4.682451 4.062982 4.924031 6 7 8 9 10 6 C 0.000000 7 H 2.184025 0.000000 8 H 3.440621 2.494529 0.000000 9 H 2.130020 4.305869 5.012479 0.000000 10 H 1.089399 2.457890 4.305166 2.492400 0.000000 11 S 4.984292 6.185814 5.283929 4.368661 5.824147 12 C 4.214638 4.570897 2.633595 4.657314 5.301813 13 H 4.920365 5.561339 3.714415 4.929156 6.004481 14 H 4.872677 4.760104 2.430645 5.612008 5.931799 15 C 3.676170 5.307575 4.658933 2.639439 4.574261 16 H 4.047284 5.940627 5.615156 2.441299 4.767962 17 H 4.603263 6.008926 4.930853 3.718455 5.562492 18 O 5.042719 5.766824 4.416550 4.977895 5.985855 19 O 5.999617 7.427912 6.544795 4.939763 6.791116 11 12 13 14 15 11 S 0.000000 12 C 3.640448 0.000000 13 H 3.349230 1.080831 0.000000 14 H 4.393551 1.081107 1.799407 0.000000 15 C 2.889980 2.942531 2.705499 4.023520 0.000000 16 H 3.283579 4.022855 3.728418 5.103741 1.080487 17 H 2.889849 2.711001 2.098637 3.735443 1.080482 18 O 1.412374 2.823316 2.687394 3.314966 3.367419 19 O 1.411781 4.600398 4.031572 5.409626 3.259177 16 17 18 19 16 H 0.000000 17 H 1.795856 0.000000 18 O 4.100164 3.196147 0.000000 19 O 3.309961 3.063858 2.604772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426735 0.6173694 0.5509144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9711052177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114125856549E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139320 -0.000111889 -0.000030670 2 6 0.000392317 -0.000060900 0.000182779 3 6 0.000406680 0.000077871 0.000288419 4 6 0.000239563 0.000109743 0.000235767 5 6 -0.000016967 0.000041117 -0.000002231 6 6 -0.000069370 -0.000070446 -0.000160923 7 1 0.000007871 -0.000017212 -0.000009099 8 1 0.000047493 -0.000012775 0.000024687 9 1 -0.000014394 0.000009591 -0.000005449 10 1 -0.000028262 -0.000004299 -0.000027475 11 16 -0.001221847 0.000063327 -0.000891929 12 6 0.000615327 0.000140347 0.000472133 13 1 0.000054841 0.000019073 0.000047545 14 1 0.000065701 0.000004582 0.000051073 15 6 0.000321075 0.000213813 0.000439426 16 1 0.000019210 0.000021297 0.000041238 17 1 0.000037255 0.000024355 0.000042576 18 8 -0.001055668 0.000155439 -0.000531981 19 8 0.000059858 -0.000603033 -0.000165885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221847 RMS 0.000317264 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007071661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 5.92070 # 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 3.101038 0.241689 -0.608315 2 6 0 2.312593 1.188798 -0.064567 3 6 0 1.069585 0.857544 0.651410 4 6 0 0.713976 -0.580702 0.769877 5 6 0 1.623052 -1.550875 0.136081 6 6 0 2.745394 -1.167941 -0.503287 7 1 0 4.018772 0.488820 -1.138626 8 1 0 2.561434 2.248260 -0.137100 9 1 0 1.347709 -2.601733 0.223094 10 1 0 3.422067 -1.888856 -0.960606 11 16 0 -2.133498 -0.138730 -0.749278 12 6 0 0.298318 1.840757 1.147065 13 1 0 -0.633429 1.673587 1.668682 14 1 0 0.535600 2.890368 1.043548 15 6 0 -0.388697 -1.008171 1.411220 16 1 0 -0.659794 -2.050423 1.498488 17 1 0 -1.065195 -0.359887 1.949220 18 8 0 -1.710986 1.208120 -0.780704 19 8 0 -3.233864 -0.821806 -0.188166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472217 0.000000 4 C 2.876422 2.526461 1.486285 0.000000 5 C 2.439642 2.832232 2.524356 1.472872 0.000000 6 C 1.457591 2.435983 2.871280 2.468289 1.347249 7 H 1.088366 2.134155 3.469566 3.963324 3.394806 8 H 2.130620 1.090707 2.186653 3.498390 3.922833 9 H 3.442449 3.921974 3.496771 2.187500 1.089811 10 H 2.183206 3.392016 3.959227 3.469811 2.133871 11 S 5.250234 4.690298 3.635139 3.257497 4.109706 12 C 3.673366 2.439347 1.344335 2.485661 3.778913 13 H 4.602313 3.452278 2.145000 2.775819 4.223474 14 H 4.040497 2.698326 2.138056 3.486408 4.661619 15 C 4.221247 3.781745 2.486924 1.345340 2.442876 16 H 4.882238 4.665917 3.487774 2.139673 2.705011 17 H 4.925482 4.226491 2.779161 2.145940 3.454359 18 O 4.911138 4.086859 3.147289 3.388898 4.423614 19 O 6.437276 5.900932 4.695186 4.069572 4.922023 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.440693 2.494498 0.000000 9 H 2.130003 4.305855 5.012515 0.000000 10 H 1.089378 2.457863 4.305181 2.492449 0.000000 11 S 4.992332 6.196438 5.302346 4.373865 5.828542 12 C 4.214749 4.570985 2.633787 4.657324 5.301896 13 H 4.920180 5.561261 3.714599 4.928792 6.004265 14 H 4.872962 4.760442 2.431097 5.612115 5.932057 15 C 3.676057 5.307400 4.658854 2.639354 4.574176 16 H 4.047367 5.940632 5.615170 2.441442 4.768106 17 H 4.603078 6.008479 4.930274 3.718533 5.562405 18 O 5.057860 5.785813 4.444063 4.987806 5.997654 19 O 5.997552 7.431140 6.558459 4.932351 6.785033 11 12 13 14 15 11 S 0.000000 12 C 3.664453 0.000000 13 H 3.373608 1.080825 0.000000 14 H 4.417436 1.081065 1.799438 0.000000 15 C 2.909985 2.942476 2.705182 4.023446 0.000000 16 H 3.298307 4.022780 3.727990 5.103660 1.080462 17 H 2.910682 2.710250 2.097651 3.734561 1.080446 18 O 1.411917 2.855491 2.716114 3.347388 3.385989 19 O 1.411469 4.620432 4.054273 5.431962 3.269211 16 17 18 19 16 H 0.000000 17 H 1.795946 0.000000 18 O 4.113128 3.213748 0.000000 19 O 3.313629 3.079758 2.605927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332786 0.6140524 0.5487959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6239479040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115645880359E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131098 -0.000106293 -0.000025144 2 6 0.000364637 -0.000058945 0.000165375 3 6 0.000378992 0.000072747 0.000266553 4 6 0.000221542 0.000102768 0.000216813 5 6 -0.000018411 0.000039314 -0.000001377 6 6 -0.000063518 -0.000066027 -0.000143065 7 1 0.000007487 -0.000016324 -0.000007940 8 1 0.000044009 -0.000012308 0.000022105 9 1 -0.000013770 0.000009438 -0.000005039 10 1 -0.000026212 -0.000003848 -0.000024350 11 16 -0.001137844 0.000057399 -0.000830351 12 6 0.000576139 0.000129108 0.000436274 13 1 0.000052104 0.000017752 0.000044604 14 1 0.000061220 0.000004055 0.000046465 15 6 0.000295171 0.000201067 0.000401278 16 1 0.000017166 0.000020183 0.000037146 17 1 0.000035199 0.000022488 0.000039844 18 8 -0.000999482 0.000147512 -0.000481870 19 8 0.000074472 -0.000560085 -0.000157321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137844 RMS 0.000295673 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 42 Maximum DWI gradient std dev = 0.007525360 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 6.18985 # 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 3.104128 0.239245 -0.608986 2 6 0 2.320396 1.187746 -0.060926 3 6 0 1.077804 0.859132 0.657173 4 6 0 0.718612 -0.578422 0.774664 5 6 0 1.622684 -1.550161 0.136000 6 6 0 2.744043 -1.169489 -0.506359 7 1 0 4.021372 0.484490 -1.141046 8 1 0 2.572810 2.246489 -0.131392 9 1 0 1.344184 -2.600307 0.221656 10 1 0 3.416724 -1.891505 -0.967764 11 16 0 -2.142416 -0.138018 -0.756265 12 6 0 0.310856 1.843640 1.156675 13 1 0 -0.620405 1.678043 1.679648 14 1 0 0.551450 2.892689 1.055569 15 6 0 -0.382288 -1.003807 1.420093 16 1 0 -0.655602 -2.045416 1.507831 17 1 0 -1.056734 -0.353743 1.958460 18 8 0 -1.727350 1.210682 -0.788502 19 8 0 -3.233355 -0.831552 -0.190331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472307 0.000000 4 C 2.876413 2.526513 1.486400 0.000000 5 C 2.439601 2.832263 2.524521 1.472927 0.000000 6 C 1.457643 2.436071 2.871491 2.468350 1.347212 7 H 1.088379 2.134138 3.469659 3.963325 3.394753 8 H 2.130592 1.090695 2.186695 3.498443 3.922854 9 H 3.442445 3.922013 3.496906 2.187505 1.089820 10 H 2.183239 3.392060 3.959415 3.469878 2.133867 11 S 5.262152 4.707211 3.655397 3.274627 4.119012 12 C 3.673419 2.439467 1.344235 2.485675 3.778962 13 H 4.602188 3.452289 2.144758 2.775535 4.223221 14 H 4.040752 2.698622 2.138018 3.486468 4.661766 15 C 4.221071 3.781643 2.486857 1.345181 2.442808 16 H 4.882229 4.665930 3.487796 2.139643 2.705141 17 H 4.925057 4.226005 2.778609 2.145625 3.454281 18 O 4.931440 4.112680 3.175288 3.409855 4.438433 19 O 6.440929 5.910876 4.707735 4.075946 4.919757 6 7 8 9 10 6 C 0.000000 7 H 2.184043 0.000000 8 H 3.440759 2.494468 0.000000 9 H 2.129989 4.305841 5.012544 0.000000 10 H 1.089358 2.457840 4.305195 2.492497 0.000000 11 S 5.000386 6.207080 5.320685 4.378992 5.832965 12 C 4.214857 4.571076 2.633978 4.657326 5.301977 13 H 4.920018 5.561202 3.714783 4.928451 6.004071 14 H 4.873230 4.760766 2.431532 5.612205 5.932300 15 C 3.675951 5.307229 4.658769 2.639274 4.574097 16 H 4.047443 5.940628 5.615171 2.441576 4.768238 17 H 4.602899 6.008055 4.929734 3.718594 5.562313 18 O 5.073281 5.805122 4.471696 4.997837 6.009759 19 O 5.995278 7.434170 6.571861 4.924641 6.778750 11 12 13 14 15 11 S 0.000000 12 C 3.688475 0.000000 13 H 3.398274 1.080819 0.000000 14 H 4.441266 1.081024 1.799467 0.000000 15 C 2.929876 2.942412 2.704883 4.023360 0.000000 16 H 3.312841 4.022699 3.727588 5.103568 1.080439 17 H 2.931719 2.709549 2.096730 3.733737 1.080416 18 O 1.411493 2.887670 2.745090 3.379745 3.404563 19 O 1.411176 4.640313 4.077058 5.454080 3.278982 16 17 18 19 16 H 0.000000 17 H 1.796032 0.000000 18 O 4.126011 3.231556 0.000000 19 O 3.316931 3.095688 2.607025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240394 0.6107675 0.5466772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2806291949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117061929216E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122473 -0.000100709 -0.000021222 2 6 0.000338390 -0.000057033 0.000149430 3 6 0.000352984 0.000067575 0.000246614 4 6 0.000205480 0.000095654 0.000200617 5 6 -0.000018810 0.000037292 0.000000306 6 6 -0.000058374 -0.000061916 -0.000127382 7 1 0.000006978 -0.000015436 -0.000007045 8 1 0.000040717 -0.000011827 0.000019762 9 1 -0.000013040 0.000009217 -0.000004516 10 1 -0.000024358 -0.000003415 -0.000021611 11 16 -0.001061806 0.000053774 -0.000775848 12 6 0.000538609 0.000118256 0.000402819 13 1 0.000049361 0.000016443 0.000041622 14 1 0.000056957 0.000003551 0.000042259 15 6 0.000272821 0.000188247 0.000368760 16 1 0.000015520 0.000019060 0.000033746 17 1 0.000033345 0.000020673 0.000037376 18 8 -0.000945322 0.000139927 -0.000435783 19 8 0.000088077 -0.000519331 -0.000149902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061806 RMS 0.000275873 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008057328 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 6.45900 # 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 3.107224 0.236761 -0.609622 2 6 0 2.328156 1.186654 -0.057390 3 6 0 1.086027 0.860690 0.662883 4 6 0 0.723238 -0.576142 0.779429 5 6 0 1.622290 -1.549443 0.135963 6 6 0 2.742712 -1.171049 -0.509301 7 1 0 4.023985 0.480107 -1.143409 8 1 0 2.584102 2.244664 -0.125908 9 1 0 1.340615 -2.598859 0.220277 10 1 0 3.411432 -1.894168 -0.974673 11 16 0 -2.151319 -0.137279 -0.763304 12 6 0 0.323400 1.846493 1.166191 13 1 0 -0.607254 1.682497 1.690734 14 1 0 0.567246 2.894965 1.067313 15 6 0 -0.375923 -0.999438 1.428880 16 1 0 -0.651516 -2.040395 1.516979 17 1 0 -1.048182 -0.347642 1.967837 18 8 0 -1.743927 1.213335 -0.796066 19 8 0 -3.232597 -0.841321 -0.192508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876398 2.526555 1.486500 0.000000 5 C 2.439559 2.832289 2.524670 1.472976 0.000000 6 C 1.457691 2.436154 2.871686 2.468404 1.347179 7 H 1.088391 2.134123 3.469745 3.963319 3.394701 8 H 2.130566 1.090683 2.186734 3.498485 3.922870 9 H 3.442439 3.922047 3.497026 2.187508 1.089828 10 H 2.183269 3.392103 3.959589 3.469937 2.133864 11 S 5.274069 4.724067 3.675645 3.291763 4.128318 12 C 3.673476 2.439586 1.344146 2.485682 3.779003 13 H 4.602080 3.452308 2.144539 2.775272 4.222987 14 H 4.040995 2.698904 2.137983 3.486515 4.661897 15 C 4.220900 3.781540 2.486790 1.345036 2.442744 16 H 4.882213 4.665933 3.487811 2.139618 2.705261 17 H 4.924655 4.225549 2.778096 2.145333 3.454202 18 O 4.951982 4.138625 3.203363 3.430935 4.453430 19 O 6.444345 5.920550 4.720069 4.082109 4.917241 6 7 8 9 10 6 C 0.000000 7 H 2.184049 0.000000 8 H 3.440821 2.494441 0.000000 9 H 2.129977 4.305827 5.012567 0.000000 10 H 1.089339 2.457819 4.305208 2.492545 0.000000 11 S 5.008466 6.217718 5.338927 4.384109 5.837425 12 C 4.214962 4.571169 2.634166 4.657321 5.302055 13 H 4.919873 5.561159 3.714967 4.928128 6.003897 14 H 4.873482 4.761078 2.431948 5.612278 5.932529 15 C 3.675851 5.307063 4.658682 2.639199 4.574022 16 H 4.047512 5.940614 5.615161 2.441701 4.768360 17 H 4.602726 6.007653 4.929230 3.718642 5.562218 18 O 5.088954 5.824696 4.499399 5.008012 6.022143 19 O 5.992779 7.436959 6.584963 4.916666 6.772252 11 12 13 14 15 11 S 0.000000 12 C 3.712484 0.000000 13 H 3.423160 1.080814 0.000000 14 H 4.465004 1.080986 1.799496 0.000000 15 C 2.949749 2.942343 2.704599 4.023266 0.000000 16 H 3.327304 4.022613 3.727207 5.103465 1.080419 17 H 2.953015 2.708893 2.095869 3.732968 1.080391 18 O 1.411099 2.919792 2.774223 3.411976 3.423183 19 O 1.410902 4.659992 4.099840 5.475928 3.288539 16 17 18 19 16 H 0.000000 17 H 1.796116 0.000000 18 O 4.138876 3.249595 0.000000 19 O 3.319956 3.111669 2.608070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149348 0.6075151 0.5445608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9411146167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118381888773E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113630 -0.000095171 -0.000018539 2 6 0.000313555 -0.000055195 0.000134840 3 6 0.000328537 0.000062363 0.000228303 4 6 0.000191180 0.000088413 0.000186826 5 6 -0.000018345 0.000035086 0.000002612 6 6 -0.000053871 -0.000058103 -0.000113634 7 1 0.000006380 -0.000014553 -0.000006357 8 1 0.000037614 -0.000011347 0.000017645 9 1 -0.000012233 0.000008930 -0.000003910 10 1 -0.000022690 -0.000002997 -0.000019210 11 16 -0.000992901 0.000052043 -0.000727474 12 6 0.000502468 0.000107871 0.000371232 13 1 0.000046603 0.000015163 0.000038618 14 1 0.000052873 0.000003085 0.000038363 15 6 0.000253683 0.000175412 0.000341196 16 1 0.000014219 0.000017921 0.000030941 17 1 0.000031696 0.000018915 0.000035184 18 8 -0.000893143 0.000132783 -0.000392994 19 8 0.000100744 -0.000480620 -0.000143642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992901 RMS 0.000257661 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008680171 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 6.72816 # 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 3.110307 0.234242 -0.610244 2 6 0 2.335859 1.185523 -0.053959 3 6 0 1.094243 0.862206 0.668543 4 6 0 0.727866 -0.573878 0.784200 5 6 0 1.621888 -1.548731 0.135990 6 6 0 2.741397 -1.172623 -0.512123 7 1 0 4.026581 0.475681 -1.145752 8 1 0 2.595291 2.242789 -0.120645 9 1 0 1.337038 -2.597403 0.218996 10 1 0 3.406185 -1.896842 -0.981360 11 16 0 -2.160218 -0.136494 -0.770420 12 6 0 0.335917 1.849305 1.175585 13 1 0 -0.594031 1.686926 1.701871 14 1 0 0.582945 2.897184 1.078751 15 6 0 -0.369566 -0.995088 1.437641 16 1 0 -0.647477 -2.035386 1.526020 17 1 0 -1.039517 -0.341605 1.977387 18 8 0 -1.760694 1.216082 -0.803374 19 8 0 -3.231576 -0.851102 -0.194708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468632 1.472465 0.000000 4 C 2.876379 2.526587 1.486589 0.000000 5 C 2.439518 2.832310 2.524804 1.473020 0.000000 6 C 1.457734 2.436232 2.871866 2.468452 1.347148 7 H 1.088403 2.134110 3.469823 3.963308 3.394651 8 H 2.130542 1.090671 2.186771 3.498518 3.922881 9 H 3.442431 3.922076 3.497132 2.187510 1.089836 10 H 2.183298 3.392144 3.959747 3.469990 2.133862 11 S 5.285975 4.740861 3.695881 3.308955 4.137670 12 C 3.673534 2.439704 1.344067 2.485683 3.779038 13 H 4.601987 3.452333 2.144342 2.775026 4.222766 14 H 4.041228 2.699171 2.137951 3.486551 4.662013 15 C 4.220734 3.781436 2.486723 1.344902 2.442684 16 H 4.882189 4.665928 3.487821 2.139596 2.705372 17 H 4.924273 4.225121 2.777619 2.145061 3.454123 18 O 4.972722 4.164650 3.231476 3.452142 4.468608 19 O 6.447490 5.929923 4.732160 4.088068 4.914485 6 7 8 9 10 6 C 0.000000 7 H 2.184053 0.000000 8 H 3.440877 2.494415 0.000000 9 H 2.129967 4.305813 5.012585 0.000000 10 H 1.089321 2.457800 4.305220 2.492591 0.000000 11 S 5.016584 6.228332 5.357057 4.389284 5.841932 12 C 4.215061 4.571263 2.634352 4.657308 5.302129 13 H 4.919743 5.561127 3.715148 4.927821 6.003737 14 H 4.873718 4.761377 2.432348 5.612337 5.932742 15 C 3.675757 5.306900 4.658592 2.639129 4.573950 16 H 4.047574 5.940593 5.615143 2.441818 4.768472 17 H 4.602560 6.007270 4.928758 3.718679 5.562123 18 O 5.104857 5.844482 4.527124 5.018352 6.034784 19 O 5.990037 7.439468 6.597729 4.908457 6.765521 11 12 13 14 15 11 S 0.000000 12 C 3.736446 0.000000 13 H 3.448192 1.080809 0.000000 14 H 4.488606 1.080949 1.799522 0.000000 15 C 2.969706 2.942270 2.704330 4.023166 0.000000 16 H 3.341827 4.022523 3.726846 5.103356 1.080400 17 H 2.974640 2.708282 2.095067 3.732250 1.080370 18 O 1.410733 2.951784 2.803400 3.444002 3.441898 19 O 1.410644 4.679413 4.122529 5.497447 3.297939 16 17 18 19 16 H 0.000000 17 H 1.796196 0.000000 18 O 4.151791 3.267892 0.000000 19 O 3.322800 3.127732 2.609065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059444 0.6042953 0.5424490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053471308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000487 0.000124 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119612805121E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104745 -0.000089724 -0.000016801 2 6 0.000290131 -0.000053448 0.000121520 3 6 0.000305545 0.000057109 0.000211362 4 6 0.000178442 0.000081089 0.000175106 5 6 -0.000017200 0.000032714 0.000005342 6 6 -0.000049910 -0.000054578 -0.000101570 7 1 0.000005727 -0.000013681 -0.000005828 8 1 0.000034694 -0.000010873 0.000015739 9 1 -0.000011379 0.000008588 -0.000003252 10 1 -0.000021191 -0.000002591 -0.000017100 11 16 -0.000930475 0.000051880 -0.000684353 12 6 0.000467553 0.000098015 0.000341140 13 1 0.000043824 0.000013930 0.000035612 14 1 0.000048947 0.000002670 0.000034722 15 6 0.000237471 0.000162636 0.000317992 16 1 0.000013229 0.000016765 0.000028662 17 1 0.000030238 0.000017215 0.000033251 18 8 -0.000842958 0.000126137 -0.000352996 19 8 0.000112568 -0.000443854 -0.000138549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930475 RMS 0.000240881 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009402862 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 6.99730 # 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 3.113358 0.231691 -0.610868 2 6 0 2.343491 1.184350 -0.050636 3 6 0 1.102439 0.863672 0.674150 4 6 0 0.732513 -0.571646 0.789005 5 6 0 1.621493 -1.548034 0.136100 6 6 0 2.740096 -1.174210 -0.514837 7 1 0 4.029133 0.471225 -1.148105 8 1 0 2.606355 2.240863 -0.115600 9 1 0 1.333484 -2.595951 0.217846 10 1 0 3.400976 -1.899521 -0.987850 11 16 0 -2.169126 -0.135642 -0.777636 12 6 0 0.348369 1.852063 1.184824 13 1 0 -0.580794 1.691310 1.712984 14 1 0 0.598497 2.899340 1.089846 15 6 0 -0.363175 -0.990783 1.446439 16 1 0 -0.643424 -2.030417 1.535046 17 1 0 -1.030709 -0.335660 1.987154 18 8 0 -1.777630 1.218929 -0.810403 19 8 0 -3.230279 -0.860885 -0.196941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468697 1.472535 0.000000 4 C 2.876355 2.526612 1.486666 0.000000 5 C 2.439476 2.832327 2.524925 1.473060 0.000000 6 C 1.457774 2.436306 2.872033 2.468496 1.347121 7 H 1.088414 2.134098 3.469894 3.963291 3.394602 8 H 2.130520 1.090659 2.186806 3.498542 3.922887 9 H 3.442423 3.922101 3.497226 2.187510 1.089844 10 H 2.183324 3.392183 3.959893 3.470037 2.133861 11 S 5.297866 4.757586 3.716108 3.326255 4.147115 12 C 3.673592 2.439818 1.343996 2.485679 3.779064 13 H 4.601906 3.452363 2.144163 2.774794 4.222557 14 H 4.041448 2.699425 2.137921 3.486576 4.662112 15 C 4.220573 3.781333 2.486656 1.344778 2.442627 16 H 4.882160 4.665916 3.487826 2.139578 2.705474 17 H 4.923911 4.224718 2.777175 2.144808 3.454046 18 O 4.993617 4.190713 3.259587 3.473483 4.483971 19 O 6.450333 5.938965 4.743981 4.093834 4.911496 6 7 8 9 10 6 C 0.000000 7 H 2.184057 0.000000 8 H 3.440930 2.494390 0.000000 9 H 2.129959 4.305800 5.012599 0.000000 10 H 1.089302 2.457784 4.305232 2.492637 0.000000 11 S 5.024753 6.238907 5.375062 4.394585 5.846494 12 C 4.215155 4.571356 2.634534 4.657287 5.302198 13 H 4.919624 5.561103 3.715326 4.927525 6.003587 14 H 4.873937 4.761663 2.432732 5.612380 5.932940 15 C 3.675668 5.306741 4.658499 2.639063 4.573882 16 H 4.047630 5.940564 5.615116 2.441927 4.768574 17 H 4.602401 6.006906 4.928314 3.718706 5.562026 18 O 5.120969 5.864436 4.554824 5.028880 6.047658 19 O 5.987037 7.441660 6.610125 4.900044 6.758539 11 12 13 14 15 11 S 0.000000 12 C 3.760320 0.000000 13 H 3.473290 1.080804 0.000000 14 H 4.512022 1.080914 1.799546 0.000000 15 C 2.989855 2.942195 2.704076 4.023062 0.000000 16 H 3.356551 4.022432 3.726505 5.103242 1.080384 17 H 2.996676 2.707715 2.094325 3.731581 1.080352 18 O 1.410392 2.983565 2.832498 3.475731 3.460758 19 O 1.410401 4.698520 4.145032 5.518573 3.307243 16 17 18 19 16 H 0.000000 17 H 1.796272 0.000000 18 O 4.164829 3.286482 0.000000 19 O 3.325568 3.143922 2.610010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970486 0.6011081 0.5403437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2732591871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120761122309E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096007 -0.000084421 -0.000015710 2 6 0.000268085 -0.000051803 0.000109363 3 6 0.000283927 0.000051837 0.000195556 4 6 0.000167083 0.000073707 0.000165163 5 6 -0.000015538 0.000030221 0.000008320 6 6 -0.000046406 -0.000051341 -0.000090965 7 1 0.000005046 -0.000012827 -0.000005413 8 1 0.000031955 -0.000010409 0.000014020 9 1 -0.000010502 0.000008199 -0.000002578 10 1 -0.000019844 -0.000002198 -0.000015244 11 16 -0.000873971 0.000052965 -0.000645732 12 6 0.000433782 0.000088750 0.000312328 13 1 0.000041033 0.000012752 0.000032636 14 1 0.000045166 0.000002317 0.000031291 15 6 0.000223920 0.000149995 0.000298616 16 1 0.000012510 0.000015595 0.000026837 17 1 0.000028972 0.000015574 0.000031571 18 8 -0.000794856 0.000120040 -0.000315457 19 8 0.000123631 -0.000408954 -0.000134601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873971 RMS 0.000225421 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 = 0.000000016 at pt 57 Maximum DWI gradient std dev = 0.010236561 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.26645 # 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 3.116363 0.229113 -0.611508 2 6 0 2.351037 1.183136 -0.047421 3 6 0 1.110601 0.865079 0.679701 4 6 0 0.737193 -0.569462 0.793870 5 6 0 1.621124 -1.547364 0.136310 6 6 0 2.738805 -1.175812 -0.517450 7 1 0 4.031620 0.466748 -1.150490 8 1 0 2.617276 2.238888 -0.110769 9 1 0 1.329984 -2.594516 0.216853 10 1 0 3.395799 -1.902201 -0.994167 11 16 0 -2.178054 -0.134701 -0.784975 12 6 0 0.360714 1.854755 1.193869 13 1 0 -0.567603 1.695631 1.723995 14 1 0 0.613846 2.901425 1.100550 15 6 0 -0.356708 -0.986549 1.455337 16 1 0 -0.639288 -2.025519 1.544150 17 1 0 -1.021724 -0.329832 1.997191 18 8 0 -1.794713 1.221885 -0.817123 19 8 0 -3.228692 -0.870661 -0.199224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472599 0.000000 4 C 2.876327 2.526630 1.486733 0.000000 5 C 2.439435 2.832341 2.525032 1.473095 0.000000 6 C 1.457810 2.436375 2.872186 2.468536 1.347095 7 H 1.088424 2.134088 3.469959 3.963271 3.394553 8 H 2.130499 1.090647 2.186839 3.498559 3.922891 9 H 3.442414 3.922122 3.497307 2.187509 1.089852 10 H 2.183348 3.392220 3.960025 3.470080 2.133860 11 S 5.309737 4.774238 3.736320 3.343715 4.156697 12 C 3.673649 2.439930 1.343933 2.485671 3.779083 13 H 4.601832 3.452394 2.144000 2.774576 4.222355 14 H 4.041657 2.699665 2.137893 3.486592 4.662198 15 C 4.220415 3.781230 2.486591 1.344664 2.442573 16 H 4.882124 4.665898 3.487827 2.139561 2.705569 17 H 4.923565 4.224337 2.776761 2.144573 3.453969 18 O 5.014633 4.216774 3.287650 3.494963 4.499523 19 O 6.452845 5.947647 4.755499 4.099415 4.908281 6 7 8 9 10 6 C 0.000000 7 H 2.184059 0.000000 8 H 3.440979 2.494367 0.000000 9 H 2.129953 4.305787 5.012610 0.000000 10 H 1.089284 2.457768 4.305242 2.492682 0.000000 11 S 5.032990 6.249431 5.392928 4.400077 5.851124 12 C 4.215242 4.571447 2.634712 4.657258 5.302259 13 H 4.919512 5.561085 3.715500 4.927238 6.003445 14 H 4.874140 4.761934 2.433101 5.612410 5.933121 15 C 3.675583 5.306584 4.658403 2.639002 4.573816 16 H 4.047679 5.940527 5.615081 2.442029 4.768667 17 H 4.602247 6.006556 4.927894 3.718726 5.561931 18 O 5.137269 5.884515 4.582453 5.039618 6.060748 19 O 5.983762 7.443501 6.622119 4.891454 6.751288 11 12 13 14 15 11 S 0.000000 12 C 3.784059 0.000000 13 H 3.498371 1.080800 0.000000 14 H 4.535192 1.080880 1.799568 0.000000 15 C 3.010307 2.942120 2.703839 4.022958 0.000000 16 H 3.371619 4.022340 3.726183 5.103126 1.080369 17 H 3.019209 2.707190 2.093648 3.730961 1.080337 18 O 1.410074 3.015042 2.861383 3.507061 3.479815 19 O 1.410171 4.717249 4.167256 5.539237 3.316519 16 17 18 19 16 H 0.000000 17 H 1.796345 0.000000 18 O 4.178068 3.305405 0.000000 19 O 3.328373 3.160292 2.610909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882295 0.5979537 0.5382468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9447847922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121832880207E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087555 -0.000079319 -0.000015075 2 6 0.000247406 -0.000050254 0.000098291 3 6 0.000263624 0.000046580 0.000180738 4 6 0.000156923 0.000066310 0.000156746 5 6 -0.000013510 0.000027629 0.000011389 6 6 -0.000043271 -0.000048387 -0.000081611 7 1 0.000004370 -0.000012001 -0.000005073 8 1 0.000029393 -0.000009955 0.000012479 9 1 -0.000009621 0.000007771 -0.000001908 10 1 -0.000018633 -0.000001821 -0.000013607 11 16 -0.000822913 0.000055042 -0.000610931 12 6 0.000401147 0.000080113 0.000284672 13 1 0.000038243 0.000011640 0.000029721 14 1 0.000041527 0.000002033 0.000028043 15 6 0.000212788 0.000137584 0.000282568 16 1 0.000012035 0.000014413 0.000025409 17 1 0.000027896 0.000013992 0.000030126 18 8 -0.000748975 0.000114499 -0.000280206 19 8 0.000134014 -0.000375869 -0.000131773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822913 RMS 0.000211195 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011192112 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.53560 # 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 3.119310 0.226510 -0.612174 2 6 0 2.358483 1.181876 -0.044315 3 6 0 1.118713 0.866416 0.685188 4 6 0 0.741920 -0.567343 0.798819 5 6 0 1.620793 -1.546729 0.136634 6 6 0 2.737524 -1.177430 -0.519972 7 1 0 4.034022 0.462261 -1.152923 8 1 0 2.628034 2.236866 -0.106150 9 1 0 1.326565 -2.593113 0.216041 10 1 0 3.390652 -1.904878 -1.000330 11 16 0 -2.187013 -0.133649 -0.792455 12 6 0 0.372908 1.857370 1.202672 13 1 0 -0.554524 1.699871 1.734821 14 1 0 0.628929 2.903432 1.110806 15 6 0 -0.350118 -0.982415 1.464403 16 1 0 -0.634999 -2.020723 1.553428 17 1 0 -1.012521 -0.324152 2.007555 18 8 0 -1.811923 1.224958 -0.823504 19 8 0 -3.226800 -0.880421 -0.201572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468808 1.472658 0.000000 4 C 2.876297 2.526642 1.486792 0.000000 5 C 2.439394 2.832352 2.525127 1.473127 0.000000 6 C 1.457843 2.436441 2.872327 2.468573 1.347071 7 H 1.088434 2.134078 3.470018 3.963246 3.394506 8 H 2.130480 1.090634 2.186870 3.498568 3.922890 9 H 3.442404 3.922141 3.497376 2.187506 1.089860 10 H 2.183370 3.392254 3.960145 3.470118 2.133860 11 S 5.321586 4.790810 3.756513 3.361383 4.166461 12 C 3.673703 2.440037 1.343877 2.485659 3.779093 13 H 4.601764 3.452427 2.143851 2.774370 4.222158 14 H 4.041852 2.699892 2.137867 3.486600 4.662268 15 C 4.220261 3.781125 2.486527 1.344557 2.442522 16 H 4.882082 4.665872 3.487824 2.139545 2.705656 17 H 4.923234 4.223975 2.776376 2.144353 3.453895 18 O 5.035733 4.242791 3.315619 3.516588 4.515269 19 O 6.454998 5.955938 4.766683 4.104819 4.904846 6 7 8 9 10 6 C 0.000000 7 H 2.184060 0.000000 8 H 3.441024 2.494346 0.000000 9 H 2.129948 4.305775 5.012616 0.000000 10 H 1.089267 2.457754 4.305251 2.492726 0.000000 11 S 5.041309 6.259899 5.410641 4.405821 5.855836 12 C 4.215320 4.571534 2.634886 4.657220 5.302312 13 H 4.919403 5.561070 3.715671 4.926957 6.003306 14 H 4.874325 4.762190 2.433457 5.612425 5.933284 15 C 3.675501 5.306428 4.658304 2.638944 4.573753 16 H 4.047721 5.940480 5.615037 2.442124 4.768749 17 H 4.602099 6.006219 4.927494 3.718741 5.561835 18 O 5.153743 5.904684 4.609964 5.050587 6.074037 19 O 5.980197 7.444958 6.633677 4.882709 6.743753 11 12 13 14 15 11 S 0.000000 12 C 3.807609 0.000000 13 H 3.523343 1.080795 0.000000 14 H 4.558048 1.080848 1.799587 0.000000 15 C 3.031170 2.942048 2.703621 4.022856 0.000000 16 H 3.387177 4.022252 3.725883 5.103012 1.080355 17 H 3.042332 2.706711 2.093039 3.730390 1.080325 18 O 1.409777 3.046115 2.889917 3.537879 3.499126 19 O 1.409953 4.735536 4.189104 5.559364 3.325834 16 17 18 19 16 H 0.000000 17 H 1.796415 0.000000 18 O 4.191587 3.324707 0.000000 19 O 3.331328 3.176902 2.611762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794714 0.5948325 0.5361601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6198741556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000483 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833862994E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079521 -0.000074461 -0.000014700 2 6 0.000228081 -0.000048808 0.000088215 3 6 0.000244580 0.000041364 0.000166789 4 6 0.000147811 0.000058954 0.000149649 5 6 -0.000011234 0.000024978 0.000014420 6 6 -0.000040444 -0.000045718 -0.000073335 7 1 0.000003720 -0.000011208 -0.000004782 8 1 0.000027003 -0.000009513 0.000011097 9 1 -0.000008758 0.000007316 -0.000001265 10 1 -0.000017541 -0.000001463 -0.000012159 11 16 -0.000776849 0.000057872 -0.000579363 12 6 0.000369690 0.000072135 0.000258152 13 1 0.000035478 0.000010602 0.000026901 14 1 0.000038035 0.000001817 0.000024970 15 6 0.000203850 0.000125487 0.000269393 16 1 0.000011768 0.000013228 0.000024320 17 1 0.000027000 0.000012475 0.000028886 18 8 -0.000705480 0.000109515 -0.000247183 19 8 0.000143768 -0.000344573 -0.000130005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776849 RMS 0.000198144 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012279639 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.80475 # 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 3.122187 0.223885 -0.612872 2 6 0 2.365815 1.180571 -0.041321 3 6 0 1.126757 0.867673 0.690601 4 6 0 0.746709 -0.565307 0.803876 5 6 0 1.620517 -1.546143 0.137084 6 6 0 2.736254 -1.179065 -0.522407 7 1 0 4.036328 0.457771 -1.155413 8 1 0 2.638609 2.234796 -0.101739 9 1 0 1.323253 -2.591756 0.215427 10 1 0 3.385533 -1.907549 -1.006359 11 16 0 -2.196014 -0.132465 -0.800093 12 6 0 0.384901 1.859898 1.211186 13 1 0 -0.541621 1.704015 1.745381 14 1 0 0.643680 2.905356 1.120552 15 6 0 -0.343361 -0.978408 1.473699 16 1 0 -0.630486 -2.016063 1.562974 17 1 0 -1.003060 -0.318649 2.018305 18 8 0 -1.829239 1.228159 -0.829515 19 8 0 -3.224590 -0.890155 -0.204004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468855 1.472712 0.000000 4 C 2.876264 2.526649 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457874 2.436503 2.872456 2.468606 1.347050 7 H 1.088442 2.134070 3.470071 3.963218 3.394460 8 H 2.130462 1.090622 2.186898 3.498571 3.922887 9 H 3.442394 3.922156 3.497435 2.187503 1.089868 10 H 2.183391 3.392287 3.960253 3.470152 2.133860 11 S 5.333413 4.807295 3.776672 3.379302 4.176445 12 C 3.673753 2.440140 1.343827 2.485644 3.779095 13 H 4.601699 3.452461 2.143715 2.774175 4.221965 14 H 4.042034 2.700108 2.137843 3.486603 4.662323 15 C 4.220108 3.781020 2.486464 1.344458 2.442474 16 H 4.882031 4.665839 3.487818 2.139530 2.705735 17 H 4.922916 4.223629 2.776019 2.144148 3.453822 18 O 5.056888 4.268723 3.343443 3.538360 4.531211 19 O 6.456766 5.963808 4.777498 4.110056 4.901195 6 7 8 9 10 6 C 0.000000 7 H 2.184060 0.000000 8 H 3.441067 2.494326 0.000000 9 H 2.129945 4.305763 5.012620 0.000000 10 H 1.089249 2.457741 4.305259 2.492770 0.000000 11 S 5.049727 6.270304 5.428186 4.411874 5.860643 12 C 4.215388 4.571616 2.635056 4.657174 5.302354 13 H 4.919296 5.561056 3.715837 4.926679 6.003167 14 H 4.874492 4.762431 2.433801 5.612425 5.933428 15 C 3.675422 5.306271 4.658200 2.638890 4.573690 16 H 4.047755 5.940424 5.614985 2.442213 4.768822 17 H 4.601956 6.005892 4.927111 3.718752 5.561740 18 O 5.170373 5.924911 4.637309 5.061804 6.087511 19 O 5.976328 7.446006 6.644763 4.873832 6.735918 11 12 13 14 15 11 S 0.000000 12 C 3.830911 0.000000 13 H 3.548114 1.080790 0.000000 14 H 4.580513 1.080816 1.799603 0.000000 15 C 3.052552 2.941983 2.703426 4.022759 0.000000 16 H 3.403367 4.022169 3.725607 5.102901 1.080342 17 H 3.066133 2.706279 2.092507 3.729869 1.080315 18 O 1.409499 3.076681 2.917959 3.568063 3.518745 19 O 1.409746 4.753312 4.210480 5.578877 3.335259 16 17 18 19 16 H 0.000000 17 H 1.796483 0.000000 18 O 4.205471 3.344438 0.000000 19 O 3.334554 3.193817 2.612570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707612 0.5917452 0.5340852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2985076120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769690711E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071998 -0.000069897 -0.000014473 2 6 0.000210086 -0.000047448 0.000079076 3 6 0.000226781 0.000036226 0.000153663 4 6 0.000139600 0.000051687 0.000143665 5 6 -0.000008830 0.000022303 0.000017349 6 6 -0.000037870 -0.000043327 -0.000065994 7 1 0.000003110 -0.000010456 -0.000004527 8 1 0.000024784 -0.000009081 0.000009860 9 1 -0.000007926 0.000006845 -0.000000660 10 1 -0.000016556 -0.000001126 -0.000010880 11 16 -0.000735362 0.000061272 -0.000550495 12 6 0.000339492 0.000064827 0.000232803 13 1 0.000032757 0.000009642 0.000024197 14 1 0.000034697 0.000001666 0.000022064 15 6 0.000196869 0.000113808 0.000258651 16 1 0.000011679 0.000012050 0.000023509 17 1 0.000026281 0.000011023 0.000027831 18 8 -0.000664535 0.000105028 -0.000216403 19 8 0.000152946 -0.000315044 -0.000129235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735362 RMS 0.000186216 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013503478 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.07389 # 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 3.124986 0.221241 -0.613606 2 6 0 2.373018 1.179218 -0.038440 3 6 0 1.134713 0.868842 0.695926 4 6 0 0.751571 -0.563371 0.809058 5 6 0 1.620307 -1.545614 0.137669 6 6 0 2.734995 -1.180719 -0.524761 7 1 0 4.038526 0.453288 -1.157962 8 1 0 2.648980 2.232680 -0.097536 9 1 0 1.320070 -2.590459 0.215025 10 1 0 3.380442 -1.910211 -1.012267 11 16 0 -2.205062 -0.131127 -0.807899 12 6 0 0.396642 1.862330 1.219358 13 1 0 -0.528963 1.708047 1.755593 14 1 0 0.658030 2.907193 1.129721 15 6 0 -0.336391 -0.974559 1.483285 16 1 0 -0.625681 -2.011572 1.572875 17 1 0 -0.993298 -0.313356 2.029497 18 8 0 -1.846640 1.231498 -0.835128 19 8 0 -3.222048 -0.899852 -0.206538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468896 1.472762 0.000000 4 C 2.876228 2.526650 1.486886 0.000000 5 C 2.439313 2.832366 2.525282 1.473183 0.000000 6 C 1.457902 2.436562 2.872573 2.468635 1.347030 7 H 1.088451 2.134062 3.470118 3.963185 3.394415 8 H 2.130445 1.090610 2.186925 3.498567 3.922881 9 H 3.442384 3.922169 3.497483 2.187500 1.089875 10 H 2.183409 3.392317 3.960349 3.470183 2.133860 11 S 5.345215 4.823680 3.796778 3.397509 4.186684 12 C 3.673798 2.440238 1.343781 2.485628 3.779086 13 H 4.601634 3.452493 2.143589 2.773993 4.221771 14 H 4.042202 2.700311 2.137821 3.486601 4.662364 15 C 4.219955 3.780913 2.486404 1.344366 2.442428 16 H 4.881972 4.665798 3.487809 2.139515 2.705808 17 H 4.922606 4.223296 2.775686 2.143956 3.453753 18 O 5.078066 4.294527 3.371070 3.560281 4.547352 19 O 6.458126 5.971227 4.787909 4.115130 4.897335 6 7 8 9 10 6 C 0.000000 7 H 2.184059 0.000000 8 H 3.441106 2.494309 0.000000 9 H 2.129944 4.305751 5.012621 0.000000 10 H 1.089231 2.457728 4.305266 2.492813 0.000000 11 S 5.058258 6.280643 5.445542 4.418286 5.865558 12 C 4.215446 4.571692 2.635222 4.657117 5.302384 13 H 4.919187 5.561041 3.715999 4.926402 6.003023 14 H 4.874640 4.762656 2.434134 5.612410 5.933550 15 C 3.675345 5.306113 4.658091 2.638842 4.573629 16 H 4.047781 5.940356 5.614922 2.442297 4.768884 17 H 4.601817 6.005572 4.926739 3.718761 5.561644 18 O 5.187147 5.945167 4.664440 5.073286 6.101156 19 O 5.972144 7.446618 6.655343 4.864844 6.727771 11 12 13 14 15 11 S 0.000000 12 C 3.853895 0.000000 13 H 3.572585 1.080785 0.000000 14 H 4.602505 1.080785 1.799616 0.000000 15 C 3.074546 2.941926 2.703259 4.022670 0.000000 16 H 3.420322 4.022093 3.725360 5.102798 1.080330 17 H 3.090695 2.705896 2.092057 3.729399 1.080307 18 O 1.409239 3.106634 2.945371 3.597493 3.538725 19 O 1.409550 4.770507 4.231288 5.597694 3.344861 16 17 18 19 16 H 0.000000 17 H 1.796548 0.000000 18 O 4.219801 3.364646 0.000000 19 O 3.338166 3.211098 2.613335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620892 0.5886932 0.5320243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9807110050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645854127E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065040 -0.000065652 -0.000014313 2 6 0.000193408 -0.000046174 0.000070819 3 6 0.000210182 0.000031223 0.000141311 4 6 0.000132139 0.000044572 0.000138663 5 6 -0.000006377 0.000019640 0.000020093 6 6 -0.000035524 -0.000041214 -0.000059464 7 1 0.000002554 -0.000009749 -0.000004292 8 1 0.000022732 -0.000008660 0.000008759 9 1 -0.000007131 0.000006365 -0.000000102 10 1 -0.000015665 -0.000000817 -0.000009742 11 16 -0.000698014 0.000065058 -0.000523857 12 6 0.000310660 0.000058173 0.000208693 13 1 0.000030105 0.000008761 0.000021635 14 1 0.000031521 0.000001574 0.000019323 15 6 0.000191607 0.000102652 0.000249898 16 1 0.000011741 0.000010890 0.000022929 17 1 0.000025722 0.000009641 0.000026921 18 8 -0.000626277 0.000100973 -0.000187914 19 8 0.000161578 -0.000287256 -0.000129361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698014 RMS 0.000175361 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014868554 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.34302 # 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 3.127700 0.218580 -0.614375 2 6 0 2.380077 1.177815 -0.035674 3 6 0 1.142561 0.869913 0.701151 4 6 0 0.756517 -0.561552 0.814383 5 6 0 1.620175 -1.545155 0.138397 6 6 0 2.733749 -1.182394 -0.527035 7 1 0 4.040611 0.448820 -1.160566 8 1 0 2.659126 2.230519 -0.093538 9 1 0 1.317036 -2.589237 0.214842 10 1 0 3.375382 -1.912861 -1.018066 11 16 0 -2.214162 -0.129615 -0.815875 12 6 0 0.408080 1.864656 1.227137 13 1 0 -0.516615 1.711953 1.765381 14 1 0 0.671908 2.908938 1.138249 15 6 0 -0.329170 -0.970893 1.493213 16 1 0 -0.620517 -2.007284 1.583208 17 1 0 -0.983197 -0.308303 2.041183 18 8 0 -1.864106 1.234984 -0.840317 19 8 0 -3.219162 -0.909498 -0.209192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346836 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876189 2.526646 1.486923 0.000000 5 C 2.439274 2.832370 2.525344 1.473207 0.000000 6 C 1.457928 2.436618 2.872679 2.468662 1.347012 7 H 1.088458 2.134054 3.470159 3.963148 3.394370 8 H 2.130430 1.090597 2.186950 3.498557 3.922872 9 H 3.442374 3.922180 3.497521 2.187496 1.089882 10 H 2.183426 3.392345 3.960433 3.470210 2.133861 11 S 5.356989 4.839950 3.816807 3.416028 4.197206 12 C 3.673836 2.440331 1.343740 2.485610 3.779067 13 H 4.601568 3.452524 2.143473 2.773821 4.221576 14 H 4.042355 2.700504 2.137801 3.486595 4.662388 15 C 4.219801 3.780802 2.486346 1.344279 2.442386 16 H 4.881902 4.665748 3.487797 2.139499 2.705872 17 H 4.922304 4.222973 2.775378 2.143777 3.453686 18 O 5.099241 4.320163 3.398448 3.582351 4.563691 19 O 6.459055 5.978165 4.797880 4.120048 4.893267 6 7 8 9 10 6 C 0.000000 7 H 2.184058 0.000000 8 H 3.441143 2.494293 0.000000 9 H 2.129944 4.305739 5.012619 0.000000 10 H 1.089213 2.457716 4.305272 2.492857 0.000000 11 S 5.066912 6.290913 5.462687 4.425097 5.870592 12 C 4.215492 4.571761 2.635384 4.657048 5.302400 13 H 4.919073 5.561022 3.716156 4.926122 6.002873 14 H 4.874767 4.762866 2.434459 5.612378 5.933650 15 C 3.675269 5.305950 4.657975 2.638799 4.573568 16 H 4.047798 5.940274 5.614847 2.442377 4.768936 17 H 4.601681 6.005254 4.926375 3.718770 5.561548 18 O 5.204050 5.965425 4.691311 5.085046 6.114962 19 O 5.967633 7.446774 6.665385 4.855762 6.719302 11 12 13 14 15 11 S 0.000000 12 C 3.876489 0.000000 13 H 3.596654 1.080779 0.000000 14 H 4.623938 1.080755 1.799625 0.000000 15 C 3.097230 2.941882 2.703123 4.022592 0.000000 16 H 3.438159 4.022028 3.725145 5.102704 1.080318 17 H 3.116084 2.705564 2.091699 3.728982 1.080300 18 O 1.408996 3.135870 2.972019 3.626046 3.559114 19 O 1.409363 4.787051 4.251436 5.615735 3.354700 16 17 18 19 16 H 0.000000 17 H 1.796611 0.000000 18 O 4.234653 3.385378 0.000000 19 O 3.342273 3.228802 2.614058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534493 0.5856783 0.5299794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6665668078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125467691715E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058691 -0.000061757 -0.000014150 2 6 0.000177997 -0.000044970 0.000063365 3 6 0.000194754 0.000026383 0.000129749 4 6 0.000125305 0.000037676 0.000134479 5 6 -0.000003958 0.000017023 0.000022624 6 6 -0.000033370 -0.000039359 -0.000053629 7 1 0.000002056 -0.000009092 -0.000004071 8 1 0.000020840 -0.000008249 0.000007777 9 1 -0.000006387 0.000005886 0.000000403 10 1 -0.000014859 -0.000000534 -0.000008733 11 16 -0.000664265 0.000069049 -0.000498982 12 6 0.000283300 0.000052159 0.000185889 13 1 0.000027542 0.000007957 0.000019234 14 1 0.000028522 0.000001522 0.000016758 15 6 0.000187800 0.000092108 0.000242687 16 1 0.000011917 0.000009769 0.000022524 17 1 0.000025307 0.000008338 0.000026130 18 8 -0.000590832 0.000097295 -0.000161767 19 8 0.000169640 -0.000261203 -0.000130286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664265 RMS 0.000165516 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016370948 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.61216 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130323 0.215903 -0.615180 2 6 0 2.386977 1.176362 -0.033026 3 6 0 1.150279 0.870878 0.706261 4 6 0 0.761554 -0.559864 0.819858 5 6 0 1.620131 -1.544775 0.139271 6 6 0 2.732519 -1.184093 -0.529232 7 1 0 4.042579 0.444373 -1.163219 8 1 0 2.669028 2.228314 -0.089744 9 1 0 1.314167 -2.588100 0.214885 10 1 0 3.370356 -1.915496 -1.023762 11 16 0 -2.223312 -0.127914 -0.824017 12 6 0 0.419164 1.866868 1.234476 13 1 0 -0.504640 1.715721 1.774673 14 1 0 0.685246 2.910589 1.146075 15 6 0 -0.321662 -0.967437 1.503523 16 1 0 -0.614940 -2.003227 1.594037 17 1 0 -0.972725 -0.303518 2.053401 18 8 0 -1.881619 1.238626 -0.845067 19 8 0 -3.215923 -0.919083 -0.211988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468962 1.472850 0.000000 4 C 2.876147 2.526637 1.486955 0.000000 5 C 2.439235 2.832372 2.525395 1.473229 0.000000 6 C 1.457952 2.436671 2.872774 2.468686 1.346995 7 H 1.088464 2.134048 3.470195 3.963106 3.394326 8 H 2.130416 1.090584 2.186974 3.498539 3.922861 9 H 3.442364 3.922188 3.497548 2.187491 1.089889 10 H 2.183441 3.392370 3.960505 3.470234 2.133862 11 S 5.368728 4.856086 3.836725 3.434870 4.208025 12 C 3.673867 2.440420 1.343703 2.485592 3.779035 13 H 4.601500 3.452554 2.143366 2.773662 4.221377 14 H 4.042493 2.700687 2.137782 3.486586 4.662396 15 C 4.219644 3.780686 2.486291 1.344198 2.442348 16 H 4.881821 4.665686 3.487782 2.139482 2.705931 17 H 4.922004 4.222655 2.775092 2.143609 3.453623 18 O 5.120388 4.345595 3.425531 3.604567 4.580229 19 O 6.459536 5.984598 4.807376 4.124811 4.888997 6 7 8 9 10 6 C 0.000000 7 H 2.184055 0.000000 8 H 3.441177 2.494280 0.000000 9 H 2.129946 4.305728 5.012614 0.000000 10 H 1.089195 2.457705 4.305277 2.492901 0.000000 11 S 5.075694 6.301108 5.479595 4.432335 5.875753 12 C 4.215524 4.571823 2.635544 4.656967 5.302400 13 H 4.918952 5.561000 3.716311 4.925837 6.002713 14 H 4.874874 4.763060 2.434777 5.612329 5.933726 15 C 3.675194 5.305781 4.657849 2.638764 4.573508 16 H 4.047806 5.940175 5.614758 2.442456 4.768978 17 H 4.601547 6.004935 4.926014 3.718781 5.561452 18 O 5.221071 5.985664 4.717879 5.097095 6.128919 19 O 5.962788 7.446456 6.674856 4.846603 6.710506 11 12 13 14 15 11 S 0.000000 12 C 3.898618 0.000000 13 H 3.620222 1.080773 0.000000 14 H 4.644725 1.080725 1.799631 0.000000 15 C 3.120659 2.941853 2.703024 4.022527 0.000000 16 H 3.456970 4.021976 3.724965 5.102621 1.080308 17 H 3.142346 2.705285 2.091439 3.728618 1.080295 18 O 1.408768 3.164299 2.997787 3.653615 3.579951 19 O 1.409186 4.802878 4.270839 5.632925 3.364827 16 17 18 19 16 H 0.000000 17 H 1.796673 0.000000 18 O 4.250095 3.406671 0.000000 19 O 3.346970 3.246975 2.614740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448400 0.5827030 0.5279531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3562128525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000473 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126240317086E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052947 -0.000058224 -0.000013966 2 6 0.000163833 -0.000043827 0.000056681 3 6 0.000180434 0.000021770 0.000118955 4 6 0.000118957 0.000031064 0.000130966 5 6 -0.000001640 0.000014484 0.000024925 6 6 -0.000031404 -0.000037748 -0.000048405 7 1 0.000001623 -0.000008487 -0.000003858 8 1 0.000019108 -0.000007849 0.000006908 9 1 -0.000005696 0.000005415 0.000000856 10 1 -0.000014125 -0.000000285 -0.000007834 11 16 -0.000633609 0.000073143 -0.000475389 12 6 0.000257518 0.000046740 0.000164473 13 1 0.000025096 0.000007225 0.000017000 14 1 0.000025703 0.000001500 0.000014366 15 6 0.000185144 0.000082284 0.000236592 16 1 0.000012187 0.000008702 0.000022239 17 1 0.000025013 0.000007112 0.000025393 18 8 -0.000558250 0.000093810 -0.000137990 19 8 0.000177163 -0.000236830 -0.000131912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633609 RMS 0.000156604 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018015551 at pt 191 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 8.88129 # 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 3.132853 0.213214 -0.616016 2 6 0 2.393707 1.174858 -0.030497 3 6 0 1.157849 0.871733 0.711240 4 6 0 0.766685 -0.558320 0.825490 5 6 0 1.620180 -1.544483 0.140294 6 6 0 2.731307 -1.185816 -0.531351 7 1 0 4.044430 0.439955 -1.165910 8 1 0 2.678670 2.226068 -0.086151 9 1 0 1.311475 -2.587062 0.215154 10 1 0 3.365368 -1.918115 -1.029358 11 16 0 -2.232505 -0.126009 -0.832311 12 6 0 0.429850 1.868961 1.241332 13 1 0 -0.493094 1.719340 1.783408 14 1 0 0.697986 2.912145 1.153149 15 6 0 -0.313845 -0.964210 1.514239 16 1 0 -0.608905 -1.999426 1.605407 17 1 0 -0.961858 -0.299021 2.066173 18 8 0 -1.899163 1.242428 -0.849365 19 8 0 -3.212324 -0.928592 -0.214941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876101 2.526623 1.486982 0.000000 5 C 2.439197 2.832372 2.525436 1.473250 0.000000 6 C 1.457975 2.436721 2.872857 2.468706 1.346980 7 H 1.088470 2.134041 3.470226 3.963059 3.394282 8 H 2.130404 1.090570 2.186996 3.498513 3.922848 9 H 3.442354 3.922195 3.497565 2.187487 1.089896 10 H 2.183455 3.392394 3.960565 3.470254 2.133863 11 S 5.380420 4.872063 3.856494 3.454032 4.219148 12 C 3.673890 2.440505 1.343669 2.485574 3.778991 13 H 4.601428 3.452583 2.143268 2.773515 4.221172 14 H 4.042617 2.700861 2.137765 3.486575 4.662387 15 C 4.219483 3.780563 2.486238 1.344123 2.442313 16 H 4.881725 4.665612 3.487765 2.139463 2.705983 17 H 4.921705 4.222341 2.774827 2.143453 3.453564 18 O 5.141489 4.370794 3.452278 3.626924 4.596963 19 O 6.459555 5.990501 4.816368 4.129420 4.884527 6 7 8 9 10 6 C 0.000000 7 H 2.184052 0.000000 8 H 3.441210 2.494269 0.000000 9 H 2.129949 4.305718 5.012607 0.000000 10 H 1.089177 2.457695 4.305282 2.492946 0.000000 11 S 5.084605 6.311221 5.496241 4.440018 5.881042 12 C 4.215540 4.571877 2.635703 4.656871 5.302382 13 H 4.918822 5.560973 3.716465 4.925544 6.002538 14 H 4.874958 4.763239 2.435092 5.612261 5.933774 15 C 3.675119 5.305604 4.657711 2.638737 4.573449 16 H 4.047803 5.940058 5.614652 2.442535 4.769009 17 H 4.601414 6.004612 4.925649 3.718796 5.561355 18 O 5.238202 6.005868 4.744111 5.109441 6.143022 19 O 5.957603 7.445652 6.683732 4.837382 6.701378 11 12 13 14 15 11 S 0.000000 12 C 3.920209 0.000000 13 H 3.643193 1.080767 0.000000 14 H 4.664784 1.080697 1.799633 0.000000 15 C 3.144859 2.941840 2.702966 4.022476 0.000000 16 H 3.476814 4.021937 3.724824 5.102551 1.080298 17 H 3.169494 2.705062 2.091287 3.728308 1.080291 18 O 1.408556 3.191842 3.022577 3.680108 3.601265 19 O 1.409017 4.817932 4.289424 5.649200 3.375280 16 17 18 19 16 H 0.000000 17 H 1.796735 0.000000 18 O 4.266179 3.428552 0.000000 19 O 3.352334 3.265646 2.615381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362647 0.5797702 0.5259477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0498450778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126968508869E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047796 -0.000055057 -0.000013729 2 6 0.000150858 -0.000042736 0.000050701 3 6 0.000167152 0.000017438 0.000108928 4 6 0.000112965 0.000024819 0.000127968 5 6 0.000000528 0.000012054 0.000026974 6 6 -0.000029607 -0.000036365 -0.000043692 7 1 0.000001250 -0.000007935 -0.000003655 8 1 0.000017526 -0.000007461 0.000006138 9 1 -0.000005063 0.000004957 0.000001256 10 1 -0.000013454 -0.000000070 -0.000007028 11 16 -0.000605430 0.000077171 -0.000452628 12 6 0.000233405 0.000041868 0.000144496 13 1 0.000022779 0.000006562 0.000014937 14 1 0.000023073 0.000001485 0.000012152 15 6 0.000183313 0.000073255 0.000231151 16 1 0.000012511 0.000007710 0.000022019 17 1 0.000024807 0.000005974 0.000024681 18 8 -0.000528506 0.000090437 -0.000116563 19 8 0.000184096 -0.000214107 -0.000134106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605430 RMS 0.000148524 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019785484 at pt 191 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.15042 # 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 3.135286 0.210511 -0.616879 2 6 0 2.400256 1.173303 -0.028086 3 6 0 1.165254 0.872472 0.716076 4 6 0 0.771909 -0.556929 0.831276 5 6 0 1.620326 -1.544285 0.141466 6 6 0 2.730117 -1.187566 -0.533391 7 1 0 4.046166 0.435566 -1.168627 8 1 0 2.688038 2.223782 -0.082757 9 1 0 1.308966 -2.586129 0.215650 10 1 0 3.360424 -1.920720 -1.034855 11 16 0 -2.241729 -0.123893 -0.840735 12 6 0 0.440101 1.870931 1.247673 13 1 0 -0.482022 1.722805 1.791540 14 1 0 0.710081 2.913606 1.159434 15 6 0 -0.305706 -0.961225 1.525371 16 1 0 -0.602386 -1.995897 1.617339 17 1 0 -0.950588 -0.294826 2.079502 18 8 0 -1.916728 1.246395 -0.853210 19 8 0 -3.208359 -0.938016 -0.218072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469006 1.472925 0.000000 4 C 2.876051 2.526603 1.487004 0.000000 5 C 2.439160 2.832371 2.525467 1.473268 0.000000 6 C 1.457996 2.436769 2.872929 2.468723 1.346966 7 H 1.088475 2.134035 3.470252 3.963006 3.394239 8 H 2.130394 1.090557 2.187017 3.498480 3.922833 9 H 3.442346 3.922200 3.497571 2.187482 1.089902 10 H 2.183468 3.392415 3.960613 3.470271 2.133864 11 S 5.392053 4.887857 3.876073 3.473493 4.230568 12 C 3.673905 2.440586 1.343638 2.485556 3.778932 13 H 4.601351 3.452611 2.143177 2.773380 4.220958 14 H 4.042725 2.701028 2.137750 3.486563 4.662359 15 C 4.219316 3.780432 2.486187 1.344052 2.442284 16 H 4.881614 4.665524 3.487745 2.139442 2.706031 17 H 4.921403 4.222024 2.774582 2.143307 3.453509 18 O 5.162534 4.395740 3.478662 3.649417 4.613896 19 O 6.459102 5.995859 4.824830 4.133871 4.879859 6 7 8 9 10 6 C 0.000000 7 H 2.184049 0.000000 8 H 3.441241 2.494262 0.000000 9 H 2.129955 4.305709 5.012597 0.000000 10 H 1.089159 2.457686 4.305286 2.492992 0.000000 11 S 5.093635 6.321245 5.512596 4.448145 5.886458 12 C 4.215539 4.571924 2.635862 4.656757 5.302343 13 H 4.918679 5.560941 3.716618 4.925239 6.002347 14 H 4.875019 4.763403 2.435407 5.612172 5.933795 15 C 3.675044 5.305416 4.657558 2.638721 4.573390 16 H 4.047791 5.939921 5.614527 2.442617 4.769030 17 H 4.601280 6.004279 4.925277 3.718817 5.561256 18 O 5.255438 6.026031 4.769985 5.122091 6.157268 19 O 5.952075 7.444355 6.691993 4.828107 6.691917 11 12 13 14 15 11 S 0.000000 12 C 3.941191 0.000000 13 H 3.665479 1.080760 0.000000 14 H 4.684043 1.080669 1.799632 0.000000 15 C 3.169821 2.941845 2.702952 4.022443 0.000000 16 H 3.497710 4.021914 3.724725 5.102496 1.080289 17 H 3.197507 2.704896 2.091247 3.728054 1.080288 18 O 1.408358 3.218447 3.046318 3.705463 3.623069 19 O 1.408857 4.832168 4.307136 5.664511 3.386078 16 17 18 19 16 H 0.000000 17 H 1.796797 0.000000 18 O 4.282939 3.451028 0.000000 19 O 3.358413 3.284824 2.615982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277313 0.5768831 0.5239655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7477007788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127656583209E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043213 -0.000052234 -0.000013423 2 6 0.000138997 -0.000041690 0.000045355 3 6 0.000154834 0.000013441 0.000099651 4 6 0.000107203 0.000019010 0.000125295 5 6 0.000002495 0.000009756 0.000028770 6 6 -0.000027964 -0.000035188 -0.000039401 7 1 0.000000938 -0.000007437 -0.000003455 8 1 0.000016086 -0.000007090 0.000005458 9 1 -0.000004487 0.000004520 0.000001606 10 1 -0.000012835 0.000000109 -0.000006300 11 16 -0.000579071 0.000080980 -0.000430237 12 6 0.000211023 0.000037486 0.000125974 13 1 0.000020607 0.000005963 0.000013042 14 1 0.000020641 0.000001457 0.000010123 15 6 0.000181951 0.000065089 0.000225931 16 1 0.000012854 0.000006812 0.000021814 17 1 0.000024651 0.000004929 0.000023950 18 8 -0.000501514 0.000087069 -0.000097415 19 8 0.000190379 -0.000192982 -0.000136736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579071 RMS 0.000141154 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021664136 at pt 191 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.41954 # 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 3.137626 0.207794 -0.617761 2 6 0 2.406621 1.171696 -0.025794 3 6 0 1.172479 0.873096 0.720757 4 6 0 0.777222 -0.555695 0.837207 5 6 0 1.620569 -1.544186 0.142785 6 6 0 2.728949 -1.189348 -0.535349 7 1 0 4.047795 0.431207 -1.171355 8 1 0 2.697127 2.221457 -0.079558 9 1 0 1.306642 -2.585309 0.216367 10 1 0 3.355528 -1.923312 -1.040247 11 16 0 -2.250967 -0.121562 -0.849258 12 6 0 0.449891 1.872778 1.253476 13 1 0 -0.471457 1.726112 1.799035 14 1 0 0.721501 2.914973 1.164909 15 6 0 -0.297246 -0.958486 1.536905 16 1 0 -0.595375 -1.992647 1.629832 17 1 0 -0.938919 -0.290937 2.093367 18 8 0 -1.934316 1.250529 -0.856609 19 8 0 -3.204024 -0.947348 -0.221397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469020 1.472958 0.000000 4 C 2.875996 2.526577 1.487022 0.000000 5 C 2.439124 2.832369 2.525488 1.473286 0.000000 6 C 1.458016 2.436815 2.872990 2.468737 1.346953 7 H 1.088479 2.134030 3.470273 3.962946 3.394196 8 H 2.130386 1.090543 2.187037 3.498438 3.922816 9 H 3.442338 3.922203 3.497567 2.187478 1.089908 10 H 2.183480 3.392434 3.960648 3.470284 2.133866 11 S 5.403609 4.903441 3.895417 3.493217 4.242263 12 C 3.673910 2.440664 1.343610 2.485539 3.778858 13 H 4.601269 3.452639 2.143093 2.773257 4.220733 14 H 4.042820 2.701188 2.137735 3.486550 4.662313 15 C 4.219140 3.780291 2.486138 1.343987 2.442259 16 H 4.881487 4.665420 3.487723 2.139418 2.706074 17 H 4.921094 4.221703 2.774353 2.143170 3.453460 18 O 5.183526 4.420430 3.504671 3.672043 4.631029 19 O 6.458172 6.000662 4.832748 4.138159 4.874992 6 7 8 9 10 6 C 0.000000 7 H 2.184045 0.000000 8 H 3.441271 2.494258 0.000000 9 H 2.129963 4.305700 5.012586 0.000000 10 H 1.089141 2.457678 4.305291 2.493040 0.000000 11 S 5.102770 6.331169 5.528636 4.456701 5.891991 12 C 4.215520 4.571963 2.636025 4.656625 5.302281 13 H 4.918521 5.560902 3.716774 4.924919 6.002135 14 H 4.875056 4.763555 2.435726 5.612060 5.933786 15 C 3.674968 5.305214 4.657388 2.638718 4.573331 16 H 4.047769 5.939760 5.614380 2.442704 4.769043 17 H 4.601146 6.003934 4.924892 3.718847 5.561157 18 O 5.272784 6.046157 4.795496 5.135050 6.171664 19 O 5.946201 7.442561 6.699630 4.818783 6.682121 11 12 13 14 15 11 S 0.000000 12 C 3.961504 0.000000 13 H 3.687005 1.080754 0.000000 14 H 4.702444 1.080642 1.799627 0.000000 15 C 3.195503 2.941870 2.702985 4.022426 0.000000 16 H 3.519635 4.021907 3.724668 5.102455 1.080280 17 H 3.226329 2.704787 2.091324 3.727853 1.080285 18 O 1.408174 3.244087 3.068970 3.729648 3.645360 19 O 1.408706 4.845561 4.323940 5.678831 3.397221 16 17 18 19 16 H 0.000000 17 H 1.796860 0.000000 18 O 4.300389 3.474088 0.000000 19 O 3.365226 3.304498 2.616547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192523 0.5740451 0.5220084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4500376164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128308273449E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039153 -0.000049742 -0.000013035 2 6 0.000128179 -0.000040681 0.000040575 3 6 0.000143380 0.000009829 0.000091082 4 6 0.000101571 0.000013716 0.000122761 5 6 0.000004219 0.000007613 0.000030299 6 6 -0.000026452 -0.000034197 -0.000035443 7 1 0.000000683 -0.000006992 -0.000003258 8 1 0.000014780 -0.000006737 0.000004855 9 1 -0.000003971 0.000004108 0.000001909 10 1 -0.000012257 0.000000253 -0.000005633 11 16 -0.000553871 0.000084436 -0.000407762 12 6 0.000190403 0.000033540 0.000108907 13 1 0.000018591 0.000005424 0.000011311 14 1 0.000018407 0.000001402 0.000008274 15 6 0.000180671 0.000057824 0.000220516 16 1 0.000013180 0.000006021 0.000021572 17 1 0.000024502 0.000003984 0.000023164 18 8 -0.000477133 0.000083568 -0.000080409 19 8 0.000195964 -0.000173369 -0.000139684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553871 RMS 0.000134357 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023639649 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.68867 # 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 3.139874 0.205059 -0.618656 2 6 0 2.412801 1.170037 -0.023619 3 6 0 1.179517 0.873606 0.725272 4 6 0 0.782616 -0.554617 0.843270 5 6 0 1.620906 -1.544189 0.144247 6 6 0 2.727805 -1.191163 -0.537221 7 1 0 4.049324 0.426872 -1.174080 8 1 0 2.705940 2.219094 -0.076548 9 1 0 1.304498 -2.584604 0.217301 10 1 0 3.350684 -1.925898 -1.045526 11 16 0 -2.260195 -0.119017 -0.857842 12 6 0 0.459209 1.874503 1.258731 13 1 0 -0.461417 1.729265 1.805873 14 1 0 0.732235 2.916251 1.169570 15 6 0 -0.288480 -0.955988 1.548813 16 1 0 -0.587884 -1.989672 1.642860 17 1 0 -0.926872 -0.287343 2.107724 18 8 0 -1.951939 1.254828 -0.859572 19 8 0 -3.199319 -0.956587 -0.224935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469028 1.472989 0.000000 4 C 2.875935 2.526545 1.487036 0.000000 5 C 2.439089 2.832366 2.525500 1.473301 0.000000 6 C 1.458036 2.436859 2.873040 2.468746 1.346942 7 H 1.088483 2.134025 3.470289 3.962878 3.394154 8 H 2.130379 1.090528 2.187057 3.498387 3.922798 9 H 3.442332 3.922206 3.497552 2.187474 1.089915 10 H 2.183492 3.392452 3.960671 3.470293 2.133868 11 S 5.415070 4.918788 3.914482 3.513150 4.254203 12 C 3.673907 2.440740 1.343583 2.485523 3.778766 13 H 4.601179 3.452667 2.143016 2.773146 4.220494 14 H 4.042900 2.701345 2.137722 3.486536 4.662247 15 C 4.218953 3.780138 2.486092 1.343926 2.442241 16 H 4.881340 4.665300 3.487698 2.139392 2.706114 17 H 4.920776 4.221373 2.774140 2.143042 3.453416 18 O 5.204480 4.444880 3.530309 3.694801 4.648373 19 O 6.456764 6.004910 4.840114 4.142275 4.869922 6 7 8 9 10 6 C 0.000000 7 H 2.184042 0.000000 8 H 3.441300 2.494257 0.000000 9 H 2.129973 4.305693 5.012573 0.000000 10 H 1.089122 2.457672 4.305295 2.493091 0.000000 11 S 5.111990 6.340980 5.544337 4.465656 5.897627 12 C 4.215481 4.571994 2.636192 4.656471 5.302195 13 H 4.918346 5.560858 3.716933 4.924579 6.001900 14 H 4.875068 4.763694 2.436052 5.611925 5.933745 15 C 3.674891 5.304997 4.657198 2.638729 4.573274 16 H 4.047736 5.939574 5.614210 2.442800 4.769046 17 H 4.601010 6.003572 4.924489 3.718887 5.561055 18 O 5.290254 6.066266 4.820661 5.148327 6.186227 19 O 5.939979 7.440273 6.706642 4.809405 6.671991 11 12 13 14 15 11 S 0.000000 12 C 3.981100 0.000000 13 H 3.707711 1.080746 0.000000 14 H 4.719946 1.080616 1.799618 0.000000 15 C 3.221826 2.941916 2.703066 4.022427 0.000000 16 H 3.542524 4.021916 3.724655 5.102430 1.080273 17 H 3.255866 2.704735 2.091523 3.727705 1.080283 18 O 1.408005 3.268767 3.090525 3.752670 3.668123 19 O 1.408562 4.858103 4.339826 5.692155 3.408689 16 17 18 19 16 H 0.000000 17 H 1.796924 0.000000 18 O 4.318518 3.497700 0.000000 19 O 3.372760 3.324636 2.617075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108436 0.5712593 0.5200780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1571127348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128926644931E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035588 -0.000047563 -0.000012542 2 6 0.000118308 -0.000039694 0.000036283 3 6 0.000132697 0.000006643 0.000083150 4 6 0.000095977 0.000008999 0.000120175 5 6 0.000005678 0.000005638 0.000031546 6 6 -0.000025050 -0.000033363 -0.000031732 7 1 0.000000478 -0.000006599 -0.000003057 8 1 0.000013593 -0.000006406 0.000004317 9 1 -0.000003511 0.000003725 0.000002169 10 1 -0.000011709 0.000000359 -0.000005013 11 16 -0.000529199 0.000087398 -0.000384801 12 6 0.000171543 0.000029986 0.000093273 13 1 0.000016737 0.000004938 0.000009733 14 1 0.000016371 0.000001310 0.000006606 15 6 0.000179096 0.000051480 0.000214539 16 1 0.000013450 0.000005350 0.000021251 17 1 0.000024319 0.000003143 0.000022296 18 8 -0.000455160 0.000079828 -0.000065363 19 8 0.000200795 -0.000155170 -0.000142830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529199 RMS 0.000127994 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025702247 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.95779 # 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 3.142039 0.202301 -0.619555 2 6 0 2.418800 1.168325 -0.021558 3 6 0 1.186365 0.874007 0.729616 4 6 0 0.788076 -0.553689 0.849444 5 6 0 1.621330 -1.544293 0.145847 6 6 0 2.726687 -1.193019 -0.539001 7 1 0 4.050767 0.422551 -1.176786 8 1 0 2.714485 2.216690 -0.073722 9 1 0 1.302522 -2.584013 0.218447 10 1 0 3.345897 -1.928487 -1.050677 11 16 0 -2.269387 -0.116263 -0.866443 12 6 0 0.468055 1.876114 1.263436 13 1 0 -0.451904 1.732271 1.812053 14 1 0 0.742292 2.917444 1.173430 15 6 0 -0.279436 -0.953717 1.561048 16 1 0 -0.579945 -1.986957 1.656373 17 1 0 -0.914481 -0.284025 2.122510 18 8 0 -1.969621 1.259294 -0.862116 19 8 0 -3.194240 -0.965737 -0.228707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469031 1.473018 0.000000 4 C 2.875869 2.526507 1.487047 0.000000 5 C 2.439055 2.832363 2.525502 1.473315 0.000000 6 C 1.458055 2.436901 2.873078 2.468752 1.346931 7 H 1.088486 2.134021 3.470300 3.962803 3.394112 8 H 2.130375 1.090514 2.187076 3.498326 3.922779 9 H 3.442327 3.922208 3.497527 2.187471 1.089921 10 H 2.183503 3.392468 3.960681 3.470299 2.133870 11 S 5.426414 4.933872 3.933225 3.533226 4.266343 12 C 3.673894 2.440816 1.343559 2.485507 3.778655 13 H 4.601082 3.452696 2.142945 2.773045 4.220239 14 H 4.042967 2.701499 2.137710 3.486521 4.662160 15 C 4.218756 3.779971 2.486047 1.343869 2.442230 16 H 4.881175 4.665161 3.487671 2.139363 2.706151 17 H 4.920446 4.221032 2.773941 2.142922 3.453377 18 O 5.225431 4.469122 3.555602 3.717692 4.665943 19 O 6.454883 6.008606 4.846931 4.146207 4.864641 6 7 8 9 10 6 C 0.000000 7 H 2.184038 0.000000 8 H 3.441329 2.494260 0.000000 9 H 2.129985 4.305688 5.012560 0.000000 10 H 1.089104 2.457667 4.305301 2.493144 0.000000 11 S 5.121267 6.350668 5.559681 4.474965 5.903347 12 C 4.215421 4.572019 2.636367 4.656294 5.302083 13 H 4.918152 5.560807 3.717100 4.924216 6.001638 14 H 4.875054 4.763824 2.436389 5.611763 5.933672 15 C 3.674812 5.304762 4.656986 2.638757 4.573218 16 H 4.047693 5.939361 5.614014 2.442907 4.769043 17 H 4.600871 6.003190 4.924064 3.718939 5.560952 18 O 5.307876 6.086397 4.845515 5.161933 6.200986 19 O 5.933407 7.437495 6.713039 4.799962 6.661525 11 12 13 14 15 11 S 0.000000 12 C 3.999943 0.000000 13 H 3.727554 1.080739 0.000000 14 H 4.736525 1.080591 1.799605 0.000000 15 C 3.248684 2.941982 2.703198 4.022445 0.000000 16 H 3.566274 4.021942 3.724686 5.102421 1.080267 17 H 3.285994 2.704739 2.091844 3.727607 1.080282 18 O 1.407848 3.292522 3.111005 3.774570 3.691323 19 O 1.408427 4.869807 4.354808 5.704504 3.420446 16 17 18 19 16 H 0.000000 17 H 1.796991 0.000000 18 O 4.337295 3.521810 0.000000 19 O 3.380969 3.345184 2.617568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025245 0.5685288 0.5181749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8691657374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129514064506E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032469 -0.000045668 -0.000011933 2 6 0.000109295 -0.000038722 0.000032407 3 6 0.000122701 0.000003910 0.000075793 4 6 0.000090359 0.000004905 0.000117335 5 6 0.000006845 0.000003843 0.000032510 6 6 -0.000023723 -0.000032661 -0.000028196 7 1 0.000000319 -0.000006256 -0.000002852 8 1 0.000012514 -0.000006097 0.000003832 9 1 -0.000003108 0.000003374 0.000002386 10 1 -0.000011177 0.000000428 -0.000004424 11 16 -0.000504510 0.000089762 -0.000361022 12 6 0.000154397 0.000026789 0.000079016 13 1 0.000015045 0.000004504 0.000008298 14 1 0.000014532 0.000001177 0.000005116 15 6 0.000176875 0.000046044 0.000207721 16 1 0.000013632 0.000004799 0.000020819 17 1 0.000024056 0.000002412 0.000021325 18 8 -0.000435365 0.000075705 -0.000052052 19 8 0.000204844 -0.000138248 -0.000146080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504510 RMS 0.000121931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027858597 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 10.22692 # 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 3.144129 0.199512 -0.620449 2 6 0 2.424629 1.166558 -0.019610 3 6 0 1.193024 0.874306 0.733781 4 6 0 0.793587 -0.552901 0.855704 5 6 0 1.621832 -1.544498 0.147578 6 6 0 2.725596 -1.194922 -0.540680 7 1 0 4.052139 0.418229 -1.179457 8 1 0 2.722779 2.214244 -0.071078 9 1 0 1.300700 -2.583536 0.219797 10 1 0 3.341170 -1.931093 -1.055682 11 16 0 -2.278513 -0.113309 -0.875014 12 6 0 0.476443 1.877618 1.267601 13 1 0 -0.442907 1.735145 1.817580 14 1 0 0.751699 2.918561 1.176514 15 6 0 -0.270151 -0.951650 1.573551 16 1 0 -0.571606 -1.984477 1.670307 17 1 0 -0.901792 -0.280952 2.137644 18 8 0 -1.987401 1.263924 -0.864255 19 8 0 -3.188786 -0.974811 -0.232733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469028 1.473044 0.000000 4 C 2.875796 2.526463 1.487056 0.000000 5 C 2.439022 2.832360 2.525495 1.473328 0.000000 6 C 1.458074 2.436942 2.873105 2.468752 1.346922 7 H 1.088489 2.134018 3.470306 3.962718 3.394071 8 H 2.130373 1.090499 2.187094 3.498257 3.922759 9 H 3.442325 3.922211 3.497491 2.187468 1.089926 10 H 2.183514 3.392483 3.960679 3.470301 2.133873 11 S 5.437620 4.948668 3.951604 3.553368 4.278632 12 C 3.673871 2.440891 1.343536 2.485491 3.778525 13 H 4.600976 3.452726 2.142880 2.772955 4.219966 14 H 4.043022 2.701651 2.137699 3.486506 4.662053 15 C 4.218545 3.779789 2.486003 1.343816 2.442226 16 H 4.880989 4.665004 3.487641 2.139331 2.706188 17 H 4.920102 4.220676 2.773753 2.142810 3.453345 18 O 5.246429 4.493208 3.580590 3.740724 4.683760 19 O 6.452532 6.011764 4.853209 4.149940 4.859138 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.441359 2.494268 0.000000 9 H 2.130001 4.305685 5.012545 0.000000 10 H 1.089085 2.457664 4.305308 2.493200 0.000000 11 S 5.130572 6.360218 5.574651 4.484573 5.909130 12 C 4.215338 4.572036 2.636551 4.656092 5.301942 13 H 4.917936 5.560750 3.717274 4.923828 6.001348 14 H 4.875015 4.763944 2.436740 5.611575 5.933566 15 C 3.674732 5.304509 4.656749 2.638801 4.573162 16 H 4.047641 5.939122 5.613791 2.443026 4.769033 17 H 4.600729 6.002787 4.923613 3.719005 5.560847 18 O 5.325690 6.106603 4.870117 5.175879 6.215984 19 O 5.926482 7.434234 6.718839 4.790434 6.650718 11 12 13 14 15 11 S 0.000000 12 C 4.018006 0.000000 13 H 3.746504 1.080731 0.000000 14 H 4.752177 1.080567 1.799589 0.000000 15 C 3.275944 2.942068 2.703380 4.022480 0.000000 16 H 3.590747 4.021984 3.724760 5.102425 1.080263 17 H 3.316560 2.704798 2.092287 3.727558 1.080281 18 O 1.407705 3.315413 3.130455 3.795423 3.714919 19 O 1.408300 4.880703 4.368924 5.715920 3.432438 16 17 18 19 16 H 0.000000 17 H 1.797060 0.000000 18 O 4.356672 3.546349 0.000000 19 O 3.389781 3.366076 2.618030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943162 0.5658562 0.5162991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5864120123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130072236722E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029757 -0.000044025 -0.000011200 2 6 0.000101050 -0.000037757 0.000028874 3 6 0.000113309 0.000001638 0.000068924 4 6 0.000084677 0.000001471 0.000114086 5 6 0.000007709 0.000002232 0.000033182 6 6 -0.000022442 -0.000032069 -0.000024778 7 1 0.000000203 -0.000005958 -0.000002636 8 1 0.000011533 -0.000005812 0.000003392 9 1 -0.000002756 0.000003057 0.000002566 10 1 -0.000010651 0.000000460 -0.000003858 11 16 -0.000479380 0.000091468 -0.000336211 12 6 0.000138896 0.000023926 0.000066078 13 1 0.000013515 0.000004117 0.000006997 14 1 0.000012884 0.000001008 0.000003796 15 6 0.000173717 0.000041486 0.000199862 16 1 0.000013696 0.000004366 0.000020253 17 1 0.000023682 0.000001792 0.000020243 18 8 -0.000417493 0.000071055 -0.000040223 19 8 0.000208095 -0.000122453 -0.000149349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479380 RMS 0.000116058 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030126485 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 10.49605 # 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 3.146157 0.196681 -0.621328 2 6 0 2.430301 1.164735 -0.017773 3 6 0 1.199499 0.874512 0.737761 4 6 0 0.799130 -0.552239 0.862023 5 6 0 1.622399 -1.544801 0.149436 6 6 0 2.724532 -1.196881 -0.542250 7 1 0 4.053459 0.413887 -1.182077 8 1 0 2.730843 2.211752 -0.068611 9 1 0 1.299009 -2.583166 0.221346 10 1 0 3.336509 -1.933732 -1.060518 11 16 0 -2.287540 -0.110163 -0.883507 12 6 0 0.484395 1.879030 1.271239 13 1 0 -0.434404 1.737906 1.822470 14 1 0 0.760498 2.919610 1.178856 15 6 0 -0.260674 -0.949756 1.586252 16 1 0 -0.562929 -1.982197 1.684582 17 1 0 -0.888864 -0.278084 2.153031 18 8 0 -2.005332 1.268719 -0.866002 19 8 0 -3.182952 -0.983825 -0.237037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469019 1.473069 0.000000 4 C 2.875717 2.526412 1.487063 0.000000 5 C 2.438991 2.832358 2.525480 1.473340 0.000000 6 C 1.458093 2.436981 2.873121 2.468749 1.346914 7 H 1.088492 2.134015 3.470308 3.962625 3.394030 8 H 2.130374 1.090484 2.187113 3.498177 3.922740 9 H 3.442325 3.922213 3.497445 2.187466 1.089932 10 H 2.183525 3.392496 3.960663 3.470299 2.133876 11 S 5.448665 4.963152 3.969576 3.573491 4.291012 12 C 3.673838 2.440967 1.343514 2.485475 3.778375 13 H 4.600862 3.452759 2.142821 2.772874 4.219674 14 H 4.043065 2.701804 2.137689 3.486490 4.661926 15 C 4.218320 3.779591 2.485959 1.343767 2.442229 16 H 4.880783 4.664828 3.487608 2.139296 2.706223 17 H 4.919742 4.220304 2.773576 2.142705 3.453318 18 O 5.267539 4.517205 3.605329 3.763904 4.701855 19 O 6.449720 6.014399 4.858963 4.153454 4.853396 6 7 8 9 10 6 C 0.000000 7 H 2.184032 0.000000 8 H 3.441388 2.494281 0.000000 9 H 2.130019 4.305684 5.012530 0.000000 10 H 1.089067 2.457663 4.305316 2.493260 0.000000 11 S 5.139872 6.369618 5.589232 4.494416 5.914953 12 C 4.215233 4.572048 2.636747 4.655863 5.301773 13 H 4.917698 5.560686 3.717459 4.923411 6.001027 14 H 4.874950 4.764057 2.437108 5.611360 5.933427 15 C 3.674649 5.304235 4.656488 2.638865 4.573109 16 H 4.047580 5.938854 5.613540 2.443161 4.769018 17 H 4.600583 6.002359 4.923135 3.719086 5.560741 18 O 5.343746 6.126955 4.894537 5.190185 6.231276 19 O 5.919199 7.430500 6.724065 4.780793 6.639564 11 12 13 14 15 11 S 0.000000 12 C 4.035275 0.000000 13 H 3.764543 1.080723 0.000000 14 H 4.766907 1.080544 1.799570 0.000000 15 C 3.303455 2.942174 2.703610 4.022531 0.000000 16 H 3.615782 4.022041 3.724876 5.102444 1.080260 17 H 3.347395 2.704910 2.092850 3.727554 1.080280 18 O 1.407574 3.337517 3.148942 3.815325 3.738852 19 O 1.408180 4.890835 4.382226 5.726461 3.444598 16 17 18 19 16 H 0.000000 17 H 1.797131 0.000000 18 O 4.376582 3.571227 0.000000 19 O 3.399101 3.387231 2.618462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862416 0.5632441 0.5144500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3090503312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130602301845E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027419 -0.000042608 -0.000010336 2 6 0.000093486 -0.000036783 0.000025626 3 6 0.000104460 -0.000000172 0.000062464 4 6 0.000078917 -0.000001302 0.000110309 5 6 0.000008265 0.000000807 0.000033558 6 6 -0.000021176 -0.000031565 -0.000021429 7 1 0.000000125 -0.000005703 -0.000002411 8 1 0.000010636 -0.000005551 0.000002985 9 1 -0.000002455 0.000002776 0.000002706 10 1 -0.000010120 0.000000454 -0.000003305 11 16 -0.000453532 0.000092510 -0.000310302 12 6 0.000124949 0.000021382 0.000054381 13 1 0.000012138 0.000003776 0.000005817 14 1 0.000011419 0.000000811 0.000002642 15 6 0.000169414 0.000037748 0.000190879 16 1 0.000013621 0.000004042 0.000019543 17 1 0.000023167 0.000001285 0.000019052 18 8 -0.000401279 0.000065720 -0.000029619 19 8 0.000210547 -0.000107627 -0.000152558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453532 RMS 0.000110296 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032535176 at pt 286 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 10.76518 # 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 3.148135 0.193794 -0.622182 2 6 0 2.435832 1.162851 -0.016045 3 6 0 1.205799 0.874635 0.741551 4 6 0 0.804684 -0.551687 0.868370 5 6 0 1.623018 -1.545199 0.151413 6 6 0 2.723499 -1.198906 -0.543698 7 1 0 4.054748 0.409501 -1.184626 8 1 0 2.738703 2.209208 -0.066324 9 1 0 1.297427 -2.582898 0.223088 10 1 0 3.331919 -1.936424 -1.065157 11 16 0 -2.296432 -0.106838 -0.891873 12 6 0 0.491943 1.880363 1.274368 13 1 0 -0.426363 1.740576 1.826743 14 1 0 0.768743 2.920602 1.180496 15 6 0 -0.251060 -0.948000 1.599073 16 1 0 -0.553989 -1.980080 1.699109 17 1 0 -0.875761 -0.275375 2.168569 18 8 0 -2.023472 1.273677 -0.867363 19 8 0 -3.176731 -0.992803 -0.241645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469004 1.473093 0.000000 4 C 2.875630 2.526356 1.487067 0.000000 5 C 2.438960 2.832357 2.525456 1.473351 0.000000 6 C 1.458111 2.437021 2.873126 2.468740 1.346906 7 H 1.088494 2.134012 3.470305 3.962523 3.393989 8 H 2.130377 1.090468 2.187131 3.498088 3.922720 9 H 3.442327 3.922217 3.497389 2.187465 1.089938 10 H 2.183536 3.392509 3.960635 3.470294 2.133880 11 S 5.459526 4.977299 3.987102 3.593503 4.303419 12 C 3.673796 2.441044 1.343493 2.485459 3.778205 13 H 4.600740 3.452795 2.142767 2.772801 4.219361 14 H 4.043097 2.701959 2.137679 3.486474 4.661778 15 C 4.218080 3.779377 2.485917 1.343722 2.442240 16 H 4.880557 4.664633 3.487573 2.139258 2.706260 17 H 4.919365 4.219915 2.773409 2.142607 3.453298 18 O 5.288836 4.541191 3.629880 3.787240 4.720260 19 O 6.446452 6.016527 4.864212 4.156727 4.847393 6 7 8 9 10 6 C 0.000000 7 H 2.184030 0.000000 8 H 3.441418 2.494298 0.000000 9 H 2.130040 4.305685 5.012516 0.000000 10 H 1.089049 2.457665 4.305327 2.493323 0.000000 11 S 5.149130 6.378855 5.603408 4.504424 5.920789 12 C 4.215105 4.572053 2.636954 4.655609 5.301576 13 H 4.917436 5.560617 3.717656 4.922966 6.000675 14 H 4.874860 4.764164 2.437495 5.611118 5.933256 15 C 3.674564 5.303940 4.656200 2.638947 4.573057 16 H 4.047510 5.938559 5.613262 2.443311 4.768999 17 H 4.600432 6.001908 4.922626 3.719181 5.560633 18 O 5.362104 6.147537 4.918861 5.204866 6.246927 19 O 5.911550 7.426301 6.728742 4.771003 6.628055 11 12 13 14 15 11 S 0.000000 12 C 4.051740 0.000000 13 H 3.781662 1.080714 0.000000 14 H 4.780732 1.080522 1.799549 0.000000 15 C 3.331053 2.942299 2.703888 4.022597 0.000000 16 H 3.641199 4.022113 3.725031 5.102476 1.080259 17 H 3.378315 2.705072 2.093528 3.727593 1.080279 18 O 1.407455 3.358927 3.166537 3.834391 3.763058 19 O 1.408068 4.900259 4.394782 5.736199 3.456848 16 17 18 19 16 H 0.000000 17 H 1.797206 0.000000 18 O 4.396941 3.596343 0.000000 19 O 3.408814 3.408562 2.618866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783248 0.5606951 0.5126268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0372799377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131104980581E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025420 -0.000041389 -0.000009346 2 6 0.000086526 -0.000035793 0.000022617 3 6 0.000096107 -0.000001548 0.000056338 4 6 0.000073094 -0.000003417 0.000105936 5 6 0.000008511 -0.000000435 0.000033642 6 6 -0.000019902 -0.000031120 -0.000018135 7 1 0.000000081 -0.000005486 -0.000002174 8 1 0.000009815 -0.000005311 0.000002609 9 1 -0.000002200 0.000002529 0.000002812 10 1 -0.000009578 0.000000412 -0.000002765 11 16 -0.000426858 0.000092947 -0.000283376 12 6 0.000112446 0.000019154 0.000043845 13 1 0.000010907 0.000003479 0.000004751 14 1 0.000010126 0.000000597 0.000001639 15 6 0.000163849 0.000034764 0.000180788 16 1 0.000013396 0.000003817 0.000018691 17 1 0.000022499 0.000000886 0.000017762 18 8 -0.000386464 0.000059526 -0.000019986 19 8 0.000212224 -0.000093611 -0.000155647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426858 RMS 0.000104602 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035128815 at pt 286 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 11.03431 # 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 3.150081 0.190836 -0.622998 2 6 0 2.441240 1.160903 -0.014427 3 6 0 1.211932 0.874687 0.745143 4 6 0 0.810224 -0.551224 0.874709 5 6 0 1.623672 -1.545686 0.153503 6 6 0 2.722497 -1.201010 -0.545010 7 1 0 4.056030 0.405043 -1.187087 8 1 0 2.746388 2.206606 -0.064216 9 1 0 1.295927 -2.582724 0.225015 10 1 0 3.327407 -1.939191 -1.069567 11 16 0 -2.305150 -0.103345 -0.900065 12 6 0 0.499120 1.881634 1.277005 13 1 0 -0.418752 1.743183 1.830420 14 1 0 0.776494 2.921548 1.181474 15 6 0 -0.241373 -0.946344 1.611934 16 1 0 -0.544870 -1.978079 1.713792 17 1 0 -0.862559 -0.272773 2.184148 18 8 0 -2.041889 1.278797 -0.868333 19 8 0 -3.170114 -1.001769 -0.246586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468984 1.473115 0.000000 4 C 2.875537 2.526294 1.487071 0.000000 5 C 2.438932 2.832357 2.525426 1.473361 0.000000 6 C 1.458130 2.437059 2.873120 2.468727 1.346900 7 H 1.088497 2.134011 3.470299 3.962412 3.393949 8 H 2.130383 1.090453 2.187150 3.497991 3.922702 9 H 3.442332 3.922222 3.497325 2.187465 1.089944 10 H 2.183548 3.392521 3.960596 3.470285 2.133884 11 S 5.470179 4.991082 4.004138 3.613305 4.315785 12 C 3.673745 2.441123 1.343473 2.485443 3.778015 13 H 4.600609 3.452834 2.142718 2.772736 4.219029 14 H 4.043121 2.702116 2.137669 3.486458 4.661611 15 C 4.217826 3.779147 2.485875 1.343680 2.442258 16 H 4.880311 4.664419 3.487536 2.139218 2.706296 17 H 4.918971 4.219508 2.773249 2.142514 3.453284 18 O 5.310405 4.565249 3.654306 3.810737 4.739007 19 O 6.442737 6.018168 4.868977 4.159733 4.841105 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441450 2.494319 0.000000 9 H 2.130065 4.305689 5.012502 0.000000 10 H 1.089031 2.457669 4.305339 2.493390 0.000000 11 S 5.158310 6.387915 5.617166 4.514519 5.926615 12 C 4.214954 4.572054 2.637175 4.655328 5.301350 13 H 4.917152 5.560543 3.717865 4.922491 6.000292 14 H 4.874747 4.764267 2.437903 5.610850 5.933054 15 C 3.674477 5.303624 4.655887 2.639048 4.573006 16 H 4.047432 5.938236 5.612956 2.443478 4.768976 17 H 4.600277 6.001431 4.922088 3.719292 5.560524 18 O 5.380831 6.168441 4.943180 5.219939 6.263009 19 O 5.903525 7.421645 6.732899 4.761024 6.616180 11 12 13 14 15 11 S 0.000000 12 C 4.067395 0.000000 13 H 3.797855 1.080706 0.000000 14 H 4.793674 1.080501 1.799524 0.000000 15 C 3.358565 2.942442 2.704210 4.022677 0.000000 16 H 3.666806 4.022198 3.725224 5.102519 1.080260 17 H 3.409127 2.705281 2.094317 3.727671 1.080277 18 O 1.407348 3.379736 3.183314 3.852742 3.787457 19 O 1.407964 4.909035 4.406666 5.745214 3.469105 16 17 18 19 16 H 0.000000 17 H 1.797283 0.000000 18 O 4.417655 3.621578 0.000000 19 O 3.418797 3.429973 2.619244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705915 0.5582121 0.5108283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7713280720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131580741857E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023732 -0.000040342 -0.000008239 2 6 0.000080109 -0.000034780 0.000019811 3 6 0.000088214 -0.000002507 0.000050511 4 6 0.000067234 -0.000004902 0.000100950 5 6 0.000008463 -0.000001502 0.000033439 6 6 -0.000018607 -0.000030715 -0.000014895 7 1 0.000000068 -0.000005305 -0.000001926 8 1 0.000009061 -0.000005092 0.000002256 9 1 -0.000001989 0.000002317 0.000002882 10 1 -0.000009020 0.000000336 -0.000002238 11 16 -0.000399425 0.000092927 -0.000255643 12 6 0.000101271 0.000017233 0.000034379 13 1 0.000009813 0.000003226 0.000003787 14 1 0.000008995 0.000000377 0.000000777 15 6 0.000157014 0.000032449 0.000169712 16 1 0.000013018 0.000003673 0.000017708 17 1 0.000021671 0.000000591 0.000016395 18 8 -0.000372795 0.000052265 -0.000011094 19 8 0.000213173 -0.000080250 -0.000158570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399425 RMS 0.000098975 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037969874 at pt 286 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 11.30345 # 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 3.152010 0.187791 -0.623765 2 6 0 2.446545 1.158887 -0.012920 3 6 0 1.217907 0.874681 0.748528 4 6 0 0.815723 -0.550831 0.881007 5 6 0 1.624345 -1.546258 0.155699 6 6 0 2.721528 -1.203203 -0.546173 7 1 0 4.057330 0.400486 -1.189438 8 1 0 2.753927 2.203938 -0.062291 9 1 0 1.294478 -2.582636 0.227123 10 1 0 3.322981 -1.942056 -1.073715 11 16 0 -2.313656 -0.099695 -0.908034 12 6 0 0.505965 1.882862 1.279165 13 1 0 -0.411535 1.745756 1.833516 14 1 0 0.783814 2.922461 1.181829 15 6 0 -0.231678 -0.944744 1.624748 16 1 0 -0.535662 -1.976146 1.728534 17 1 0 -0.849334 -0.270224 2.199656 18 8 0 -2.060648 1.284072 -0.868897 19 8 0 -3.163091 -1.010751 -0.251889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468959 1.473135 0.000000 4 C 2.875436 2.526226 1.487073 0.000000 5 C 2.438904 2.832359 2.525388 1.473369 0.000000 6 C 1.458150 2.437097 2.873104 2.468709 1.346894 7 H 1.088499 2.134010 3.470288 3.962292 3.393910 8 H 2.130392 1.090437 2.187169 3.497884 3.922684 9 H 3.442340 3.922228 3.497252 2.187465 1.089951 10 H 2.183561 3.392532 3.960545 3.470272 2.133888 11 S 5.480599 5.004475 4.020640 3.632796 4.328039 12 C 3.673685 2.441204 1.343453 2.485426 3.777806 13 H 4.600471 3.452877 2.142674 2.772678 4.218677 14 H 4.043135 2.702276 2.137660 3.486441 4.661426 15 C 4.217557 3.778901 2.485833 1.343640 2.442283 16 H 4.880047 4.664188 3.487496 2.139175 2.706334 17 H 4.918560 4.219084 2.773097 2.142427 3.453275 18 O 5.332329 4.589461 3.678666 3.834390 4.758124 19 O 6.438579 6.019339 4.873277 4.162444 4.834505 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 3.441482 2.494345 0.000000 9 H 2.130092 4.305696 5.012489 0.000000 10 H 1.089014 2.457675 4.305353 2.493461 0.000000 11 S 5.167374 6.396783 5.630489 4.524623 5.932404 12 C 4.214781 4.572050 2.637410 4.655021 5.301097 13 H 4.916845 5.560464 3.718086 4.921987 5.999880 14 H 4.874611 4.764366 2.438331 5.610556 5.932823 15 C 3.674387 5.303289 4.655549 2.639166 4.572957 16 H 4.047347 5.937888 5.612624 2.443661 4.768950 17 H 4.600118 6.000930 4.921522 3.719418 5.560413 18 O 5.399991 6.189760 4.967585 5.235415 6.279596 19 O 5.895115 7.416540 6.736562 4.750810 6.603927 11 12 13 14 15 11 S 0.000000 12 C 4.082234 0.000000 13 H 3.813116 1.080698 0.000000 14 H 4.805754 1.080482 1.799497 0.000000 15 C 3.385813 2.942601 2.704574 4.022770 0.000000 16 H 3.692401 4.022296 3.725451 5.102574 1.080263 17 H 3.439631 2.705535 2.095209 3.727786 1.080276 18 O 1.407252 3.400032 3.199338 3.870498 3.811958 19 O 1.407867 4.917224 4.417952 5.753586 3.481279 16 17 18 19 16 H 0.000000 17 H 1.797364 0.000000 18 O 4.438610 3.646799 0.000000 19 O 3.428913 3.451365 2.619598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630689 0.5557985 0.5090538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5114787140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132029969388E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022317 -0.000039439 -0.000007037 2 6 0.000074191 -0.000033742 0.000017195 3 6 0.000080762 -0.000003084 0.000044933 4 6 0.000061383 -0.000005792 0.000095403 5 6 0.000008137 -0.000002403 0.000032957 6 6 -0.000017285 -0.000030329 -0.000011727 7 1 0.000000084 -0.000005154 -0.000001667 8 1 0.000008365 -0.000004894 0.000001924 9 1 -0.000001818 0.000002139 0.000002916 10 1 -0.000008446 0.000000227 -0.000001727 11 16 -0.000371456 0.000092611 -0.000227435 12 6 0.000091309 0.000015616 0.000025896 13 1 0.000008842 0.000003013 0.000002912 14 1 0.000008014 0.000000162 0.000000047 15 6 0.000148980 0.000030715 0.000157846 16 1 0.000012499 0.000003598 0.000016620 17 1 0.000020690 0.000000395 0.000014974 18 8 -0.000360028 0.000043758 -0.000002741 19 8 0.000213459 -0.000067398 -0.000161289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371456 RMS 0.000093447 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041130110 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 11.57257 # 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 3.153939 0.184643 -0.624469 2 6 0 2.451763 1.156797 -0.011527 3 6 0 1.223732 0.874630 0.751695 4 6 0 0.821154 -0.550485 0.887225 5 6 0 1.625016 -1.546910 0.157992 6 6 0 2.720596 -1.205500 -0.547169 7 1 0 4.058676 0.395798 -1.191656 8 1 0 2.761349 2.201196 -0.060555 9 1 0 1.293050 -2.582625 0.229402 10 1 0 3.318648 -1.945046 -1.077564 11 16 0 -2.321908 -0.095901 -0.915737 12 6 0 0.512511 1.884067 1.280859 13 1 0 -0.404677 1.748328 1.836046 14 1 0 0.790767 2.923357 1.181594 15 6 0 -0.222046 -0.943158 1.637432 16 1 0 -0.526460 -1.974234 1.743234 17 1 0 -0.836171 -0.267674 2.214980 18 8 0 -2.079811 1.289496 -0.869029 19 8 0 -3.155650 -1.019776 -0.257584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468929 1.473154 0.000000 4 C 2.875329 2.526153 1.487074 0.000000 5 C 2.438878 2.832362 2.525345 1.473377 0.000000 6 C 1.458169 2.437135 2.873080 2.468686 1.346888 7 H 1.088501 2.134009 3.470274 3.962164 3.393871 8 H 2.130402 1.090421 2.187189 3.497770 3.922667 9 H 3.442350 3.922236 3.497171 2.187467 1.089957 10 H 2.183574 3.392544 3.960484 3.470256 2.133893 11 S 5.490760 5.017448 4.036561 3.651870 4.340108 12 C 3.673618 2.441287 1.343434 2.485408 3.777580 13 H 4.600326 3.452923 2.142634 2.772627 4.218307 14 H 4.043143 2.702439 2.137651 3.486424 4.661225 15 C 4.217275 3.778641 2.485791 1.343603 2.442314 16 H 4.879765 4.663941 3.487456 2.139130 2.706372 17 H 4.918134 4.218644 2.772952 2.142345 3.453272 18 O 5.354686 4.613901 3.703006 3.858180 4.777627 19 O 6.433983 6.020057 4.877130 4.164827 4.827561 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 3.441516 2.494376 0.000000 9 H 2.130123 4.305705 5.012477 0.000000 10 H 1.088997 2.457683 4.305370 2.493535 0.000000 11 S 5.176283 6.405447 5.643359 4.534652 5.938131 12 C 4.214588 4.572042 2.637658 4.654691 5.300819 13 H 4.916517 5.560381 3.718321 4.921457 5.999440 14 H 4.874456 4.764462 2.438779 5.610240 5.932565 15 C 3.674295 5.302935 4.655188 2.639302 4.572909 16 H 4.047255 5.937516 5.612269 2.443859 4.768922 17 H 4.599954 6.000407 4.920928 3.719557 5.560301 18 O 5.419641 6.211587 4.992160 5.251292 6.296754 19 O 5.886308 7.410994 6.739759 4.740315 6.591284 11 12 13 14 15 11 S 0.000000 12 C 4.096248 0.000000 13 H 3.827436 1.080690 0.000000 14 H 4.816997 1.080464 1.799468 0.000000 15 C 3.412615 2.942775 2.704977 4.022874 0.000000 16 H 3.717781 4.022405 3.725709 5.102638 1.080268 17 H 3.469627 2.705829 2.096196 3.727933 1.080274 18 O 1.407167 3.419893 3.214659 3.887772 3.836454 19 O 1.407776 4.924887 4.428717 5.761399 3.493277 16 17 18 19 16 H 0.000000 17 H 1.797446 0.000000 18 O 4.459681 3.671856 0.000000 19 O 3.439026 3.472637 2.619929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557855 0.5534584 0.5073030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2581007180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000408 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132453105919E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021154 -0.000038656 -0.000005751 2 6 0.000068730 -0.000032673 0.000014761 3 6 0.000073744 -0.000003317 0.000039607 4 6 0.000055610 -0.000006140 0.000089348 5 6 0.000007557 -0.000003145 0.000032222 6 6 -0.000015953 -0.000029941 -0.000008659 7 1 0.000000120 -0.000005031 -0.000001400 8 1 0.000007726 -0.000004716 0.000001614 9 1 -0.000001684 0.000001992 0.000002920 10 1 -0.000007858 0.000000091 -0.000001242 11 16 -0.000343267 0.000092279 -0.000199177 12 6 0.000082449 0.000014288 0.000018301 13 1 0.000007987 0.000002840 0.000002121 14 1 0.000007165 -0.000000039 -0.000000573 15 6 0.000139894 0.000029479 0.000145446 16 1 0.000011852 0.000003575 0.000015453 17 1 0.000019576 0.000000286 0.000013536 18 8 -0.000347923 0.000033819 0.000005229 19 8 0.000213120 -0.000054989 -0.000163756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347923 RMS 0.000088074 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044679339 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 11.84170 # 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 3.155886 0.181374 -0.625097 2 6 0 2.456912 1.154629 -0.010248 3 6 0 1.229412 0.874548 0.754629 4 6 0 0.826483 -0.550163 0.893324 5 6 0 1.625667 -1.547634 0.160374 6 6 0 2.719702 -1.207911 -0.547983 7 1 0 4.060094 0.390949 -1.193715 8 1 0 2.768682 2.198374 -0.059013 9 1 0 1.291609 -2.582680 0.231843 10 1 0 3.314419 -1.948183 -1.081076 11 16 0 -2.329866 -0.091974 -0.923133 12 6 0 0.518791 1.885272 1.282094 13 1 0 -0.398150 1.750933 1.838013 14 1 0 0.797414 2.924249 1.180797 15 6 0 -0.212552 -0.941542 1.649898 16 1 0 -0.517364 -1.972291 1.757792 17 1 0 -0.823157 -0.265064 2.230006 18 8 0 -2.099428 1.295052 -0.868686 19 8 0 -3.147778 -1.028868 -0.263702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468894 1.473173 0.000000 4 C 2.875216 2.526076 1.487074 0.000000 5 C 2.438853 2.832368 2.525297 1.473384 0.000000 6 C 1.458189 2.437173 2.873047 2.468659 1.346883 7 H 1.088504 2.134009 3.470256 3.962029 3.393833 8 H 2.130415 1.090405 2.187209 3.497648 3.922651 9 H 3.442364 3.922246 3.497084 2.187470 1.089964 10 H 2.183589 3.392555 3.960414 3.470237 2.133898 11 S 5.500639 5.029972 4.051853 3.670421 4.351916 12 C 3.673543 2.441372 1.343415 2.485390 3.777337 13 H 4.600174 3.452973 2.142599 2.772582 4.217921 14 H 4.043144 2.702606 2.137643 3.486406 4.661009 15 C 4.216980 3.778367 2.485750 1.343568 2.442351 16 H 4.879467 4.663680 3.487414 2.139083 2.706411 17 H 4.917693 4.218189 2.772813 2.142268 3.453274 18 O 5.377541 4.638628 3.727352 3.882069 4.797516 19 O 6.428956 6.020336 4.880552 4.166847 4.820242 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441551 2.494410 0.000000 9 H 2.130157 4.305717 5.012467 0.000000 10 H 1.088980 2.457694 4.305389 2.493612 0.000000 11 S 5.184997 6.413893 5.655758 4.544521 5.943771 12 C 4.214377 4.572030 2.637918 4.654339 5.300518 13 H 4.916172 5.560295 3.718567 4.920902 5.998976 14 H 4.874282 4.764557 2.439247 5.609903 5.932283 15 C 3.674201 5.302564 4.654805 2.639454 4.572863 16 H 4.047156 5.937123 5.611892 2.444070 4.768890 17 H 4.599787 5.999864 4.920310 3.719709 5.560188 18 O 5.439825 6.234001 5.016977 5.267552 6.314541 19 O 5.877091 7.405014 6.742514 4.729488 6.578239 11 12 13 14 15 11 S 0.000000 12 C 4.109426 0.000000 13 H 3.840803 1.080682 0.000000 14 H 4.827423 1.080447 1.799438 0.000000 15 C 3.438790 2.942962 2.705413 4.022988 0.000000 16 H 3.742741 4.022524 3.725996 5.102712 1.080275 17 H 3.498916 2.706161 2.097268 3.728111 1.080271 18 O 1.407092 3.439374 3.229303 3.904659 3.860819 19 O 1.407693 4.932082 4.439027 5.768731 3.505003 16 17 18 19 16 H 0.000000 17 H 1.797531 0.000000 18 O 4.480719 3.696582 0.000000 19 O 3.448994 3.493685 2.620239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487718 0.5511967 0.5055764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0116731924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\IRC on TS.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132850759736E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020202 -0.000037975 -0.000004418 2 6 0.000063708 -0.000031584 0.000012519 3 6 0.000067154 -0.000003249 0.000034528 4 6 0.000049977 -0.000006019 0.000082924 5 6 0.000006742 -0.000003731 0.000031258 6 6 -0.000014628 -0.000029531 -0.000005739 7 1 0.000000177 -0.000004932 -0.000001126 8 1 0.000007141 -0.000004555 0.000001332 9 1 -0.000001582 0.000001880 0.000002892 10 1 -0.000007260 -0.000000069 -0.000000786 11 16 -0.000315324 0.000092097 -0.000171283 12 6 0.000074583 0.000013240 0.000011500 13 1 0.000007235 0.000002702 0.000001405 14 1 0.000006440 -0.000000217 -0.000001094 15 6 0.000129983 0.000028662 0.000132799 16 1 0.000011093 0.000003596 0.000014232 17 1 0.000018350 0.000000250 0.000012101 18 8 -0.000336266 0.000022312 0.000012943 19 8 0.000212274 -0.000042880 -0.000165985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336266 RMS 0.000082941 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048737888 at pt 381 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 12.11082 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11082 2 -0.00952 -11.84170 3 -0.00948 -11.57257 4 -0.00943 -11.30345 5 -0.00938 -11.03431 6 -0.00933 -10.76518 7 -0.00928 -10.49605 8 -0.00922 -10.22692 9 -0.00916 -9.95779 10 -0.00910 -9.68867 11 -0.00904 -9.41954 12 -0.00897 -9.15042 13 -0.00890 -8.88129 14 -0.00882 -8.61216 15 -0.00874 -8.34302 16 -0.00865 -8.07389 17 -0.00856 -7.80475 18 -0.00846 -7.53560 19 -0.00835 -7.26645 20 -0.00823 -6.99730 21 -0.00811 -6.72816 22 -0.00798 -6.45900 23 -0.00784 -6.18985 24 -0.00768 -5.92070 25 -0.00752 -5.65156 26 -0.00735 -5.38241 27 -0.00716 -5.11326 28 -0.00695 -4.84412 29 -0.00673 -4.57497 30 -0.00649 -4.30583 31 -0.00623 -4.03669 32 -0.00595 -3.76755 33 -0.00564 -3.49841 34 -0.00531 -3.22928 35 -0.00495 -2.96015 36 -0.00455 -2.69102 37 -0.00412 -2.42189 38 -0.00365 -2.15277 39 -0.00315 -1.88366 40 -0.00263 -1.61454 41 -0.00208 -1.34543 42 -0.00152 -1.07632 43 -0.00099 -0.80721 44 -0.00051 -0.53812 45 -0.00015 -0.26907 46 0.00000 0.00000 47 -0.00019 0.26906 48 -0.00090 0.53807 49 -0.00235 0.80714 50 -0.00474 1.07623 51 -0.00823 1.34534 52 -0.01278 1.61447 53 -0.01825 1.88360 54 -0.02435 2.15272 55 -0.03079 2.42185 56 -0.03723 2.69097 57 -0.04336 2.96005 58 -0.04889 3.22906 59 -0.05359 3.49787 60 -0.05736 3.76623 61 -0.06026 4.03417 62 -0.06250 4.30222 63 -0.06423 4.57031 64 -0.06561 4.83844 65 -0.06672 5.10687 66 -0.06765 5.37556 67 -0.06844 5.64435 68 -0.06910 5.91314 69 -0.06966 6.18188 70 -0.07014 6.45057 71 -0.07055 6.71929 72 -0.07092 6.98808 73 -0.07125 7.25696 74 -0.07155 7.52592 75 -0.07183 7.79494 76 -0.07209 8.06398 77 -0.07233 8.33305 78 -0.07256 8.60212 79 -0.07278 8.87121 80 -0.07298 9.14031 81 -0.07317 9.40941 82 -0.07336 9.67853 83 -0.07353 9.94765 84 -0.07369 10.21678 85 -0.07385 10.48592 86 -0.07399 10.75506 87 -0.07413 11.02420 88 -0.07426 11.29335 89 -0.07438 11.56249 90 -0.07450 11.83164 91 -0.07460 12.10079 92 -0.07470 12.36994 93 -0.07478 12.63909 94 -0.07486 12.90824 95 -0.07494 13.17739 96 -0.07500 13.44654 97 -0.07505 13.71569 98 -0.07510 13.98484 99 -0.07514 14.25399 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155886 0.181374 -0.625097 2 6 0 2.456912 1.154629 -0.010248 3 6 0 1.229412 0.874548 0.754629 4 6 0 0.826483 -0.550163 0.893324 5 6 0 1.625667 -1.547634 0.160374 6 6 0 2.719702 -1.207911 -0.547983 7 1 0 4.060094 0.390949 -1.193715 8 1 0 2.768682 2.198374 -0.059013 9 1 0 1.291609 -2.582680 0.231843 10 1 0 3.314419 -1.948183 -1.081076 11 16 0 -2.329866 -0.091974 -0.923133 12 6 0 0.518791 1.885272 1.282094 13 1 0 -0.398150 1.750933 1.838013 14 1 0 0.797414 2.924249 1.180797 15 6 0 -0.212552 -0.941542 1.649898 16 1 0 -0.517364 -1.972291 1.757792 17 1 0 -0.823157 -0.265064 2.230006 18 8 0 -2.099428 1.295052 -0.868686 19 8 0 -3.147778 -1.028868 -0.263702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468894 1.473173 0.000000 4 C 2.875216 2.526076 1.487074 0.000000 5 C 2.438853 2.832368 2.525297 1.473384 0.000000 6 C 1.458189 2.437173 2.873047 2.468659 1.346883 7 H 1.088504 2.134009 3.470256 3.962029 3.393833 8 H 2.130415 1.090405 2.187209 3.497648 3.922651 9 H 3.442364 3.922246 3.497084 2.187470 1.089964 10 H 2.183589 3.392555 3.960414 3.470237 2.133898 11 S 5.500639 5.029972 4.051853 3.670421 4.351916 12 C 3.673543 2.441372 1.343415 2.485390 3.777337 13 H 4.600174 3.452973 2.142599 2.772582 4.217921 14 H 4.043144 2.702606 2.137643 3.486406 4.661009 15 C 4.216980 3.778367 2.485750 1.343568 2.442351 16 H 4.879467 4.663680 3.487414 2.139083 2.706411 17 H 4.917693 4.218189 2.772813 2.142268 3.453274 18 O 5.377541 4.638628 3.727352 3.882069 4.797516 19 O 6.428956 6.020336 4.880552 4.166847 4.820242 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441551 2.494410 0.000000 9 H 2.130157 4.305717 5.012467 0.000000 10 H 1.088980 2.457694 4.305389 2.493612 0.000000 11 S 5.184997 6.413893 5.655758 4.544521 5.943771 12 C 4.214377 4.572030 2.637918 4.654339 5.300518 13 H 4.916172 5.560295 3.718567 4.920902 5.998976 14 H 4.874282 4.764557 2.439247 5.609903 5.932283 15 C 3.674201 5.302564 4.654805 2.639454 4.572863 16 H 4.047156 5.937123 5.611892 2.444070 4.768890 17 H 4.599787 5.999864 4.920310 3.719709 5.560188 18 O 5.439825 6.234001 5.016977 5.267552 6.314541 19 O 5.877091 7.405014 6.742514 4.729488 6.578239 11 12 13 14 15 11 S 0.000000 12 C 4.109426 0.000000 13 H 3.840803 1.080682 0.000000 14 H 4.827423 1.080447 1.799438 0.000000 15 C 3.438790 2.942962 2.705413 4.022988 0.000000 16 H 3.742741 4.022524 3.725996 5.102712 1.080275 17 H 3.498916 2.706161 2.097268 3.728111 1.080271 18 O 1.407092 3.439374 3.229303 3.904659 3.860819 19 O 1.407693 4.932082 4.439027 5.768731 3.505003 16 17 18 19 16 H 0.000000 17 H 1.797531 0.000000 18 O 4.480719 3.696582 0.000000 19 O 3.448994 3.493685 2.620239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487718 0.5511967 0.5055764 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14047 0.14330 0.15450 Alpha virt. eigenvalues -- 0.16784 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21516 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24062 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155895 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930881 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123506 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 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 H 0.851857 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854835 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.854292 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.330067 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842796 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.389949 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837125 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838010 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.570555 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.576606 Mulliken charges: 1 1 C -0.155895 2 C -0.149567 3 C 0.031966 4 C 0.069119 5 C -0.188143 6 C -0.123506 7 H 0.148143 8 H 0.150638 9 H 0.152480 10 H 0.145165 11 S 1.145708 12 C -0.330067 13 H 0.159001 14 H 0.157204 15 C -0.389949 16 H 0.162875 17 H 0.161990 18 O -0.570555 19 O -0.576606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007752 2 C 0.001070 3 C 0.031966 4 C 0.069119 5 C -0.035662 6 C 0.021659 11 S 1.145708 12 C -0.013862 15 C -0.065085 18 O -0.570555 19 O -0.576606 APT charges: 1 1 C -0.155895 2 C -0.149567 3 C 0.031966 4 C 0.069119 5 C -0.188143 6 C -0.123506 7 H 0.148143 8 H 0.150638 9 H 0.152480 10 H 0.145165 11 S 1.145708 12 C -0.330067 13 H 0.159001 14 H 0.157204 15 C -0.389949 16 H 0.162875 17 H 0.161990 18 O -0.570555 19 O -0.576606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007752 2 C 0.001070 3 C 0.031966 4 C 0.069119 5 C -0.035662 6 C 0.021659 11 S 1.145708 12 C -0.013862 15 C -0.065085 18 O -0.570555 19 O -0.576606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1790 Y= 0.1583 Z= -1.4931 Tot= 1.9091 N-N= 3.220116731924D+02 E-N=-5.727592607638D+02 KE=-3.406299612695D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.267 13.846 114.505 -39.667 -1.442 43.584 This type of calculation cannot be archived. SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 5 minutes 19.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 14:32:57 2018.