Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12468. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_ch_ircPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(1,7)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=1,102=7/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=300,44=3,71=1,101=1,102=7/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=300,44=3,71=1,101=1,102=7/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.12312 0.52553 0. C -3.12301 1.98545 0.00031 C -1.97734 2.66886 0.58703 C -0.92628 1.97908 1.09221 C -0.9264 0.53108 1.09193 C -1.97758 -0.15831 0.58646 C -4.26405 -0.15777 -0.34623 C -4.26383 2.66907 -0.34559 H -1.99498 3.75861 0.58709 H -0.05952 2.48674 1.51422 H -0.05974 0.0231 1.51375 H -1.99541 -1.24806 0.5861 H -4.95665 0.16378 -1.11828 H -4.95656 2.34794 -1.11769 S -5.59001 1.25527 1.01629 O -6.90454 1.2554 0.46442 O -5.20141 1.25465 2.38611 H -4.37991 3.72154 -0.11345 H -4.38031 -1.21032 -0.11455 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 = 300 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 -3.123123 0.525526 0.000000 2 6 0 -3.123011 1.985450 0.000312 3 6 0 -1.977341 2.668857 0.587027 4 6 0 -0.926277 1.979082 1.092212 5 6 0 -0.926404 0.531082 1.091927 6 6 0 -1.977584 -0.158310 0.586460 7 6 0 -4.264051 -0.157768 -0.346228 8 6 0 -4.263826 2.669072 -0.345594 9 1 0 -1.994978 3.758607 0.587086 10 1 0 -0.059519 2.486744 1.514223 11 1 0 -0.059738 0.023102 1.513747 12 1 0 -1.995413 -1.248058 0.586095 13 1 0 -4.956646 0.163782 -1.118281 14 1 0 -4.956557 2.347940 -1.117690 15 16 0 -5.590007 1.255273 1.016288 16 8 0 -6.904537 1.255396 0.464417 17 8 0 -5.201409 1.254654 2.386114 18 1 0 -4.379909 3.721537 -0.113454 19 1 0 -4.380305 -1.210316 -0.114546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459924 0.000000 3 C 2.500257 1.457340 0.000000 4 C 2.851646 2.453146 1.354894 0.000000 5 C 2.453143 2.851647 2.435051 1.448000 0.000000 6 C 1.457335 2.500256 2.827167 2.435052 1.354894 7 C 1.374220 2.452641 3.753640 4.216156 3.699012 8 C 2.452637 1.374208 2.469372 3.699001 4.216142 9 H 3.474218 2.181937 1.089893 2.136348 3.437097 10 H 3.940167 3.453723 2.137966 1.089534 2.180467 11 H 3.453721 3.940170 3.396473 2.180468 1.089535 12 H 2.181934 3.474218 3.916957 3.437097 2.136349 13 H 2.177893 2.816370 4.249675 4.942213 4.611158 14 H 2.816364 2.177893 3.447430 4.611169 4.942217 15 S 2.766024 2.766123 3.903055 4.720174 4.720102 16 O 3.879109 3.879215 5.127394 6.054539 6.054459 17 O 3.247220 3.247438 3.953644 4.525012 4.524836 18 H 3.436113 2.146330 2.714985 4.051833 4.853725 19 H 2.146340 3.436117 4.616755 4.853744 4.051848 6 7 8 9 10 6 C 0.000000 7 C 2.469380 0.000000 8 C 3.753627 2.826840 0.000000 9 H 3.916956 4.621446 2.684148 0.000000 10 H 3.396473 5.304037 4.600909 2.494638 0.000000 11 H 2.137967 4.600920 5.304023 4.307883 2.463642 12 H 1.089894 2.684153 4.621434 5.006665 4.307883 13 H 3.447419 1.085886 2.711738 4.960093 6.025619 14 H 4.249670 2.711695 1.085879 3.696917 5.561224 15 S 3.902892 2.368817 2.369031 4.401719 5.687773 16 O 5.127214 3.102635 3.102894 5.512248 7.033675 17 O 3.953261 3.215473 3.215878 4.448312 5.358850 18 H 4.616737 3.888009 1.083996 2.485966 4.779102 19 H 2.714994 1.083997 3.888007 5.556282 5.915263 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 5.561211 3.696903 0.000000 14 H 6.025626 4.960087 2.184158 0.000000 15 S 5.687670 4.401459 2.479694 2.479726 0.000000 16 O 7.033556 5.511949 2.736939 2.737031 1.425676 17 O 5.358594 4.447701 3.678409 3.678569 1.423879 18 H 5.915242 5.556264 3.741647 1.796603 2.970372 19 H 4.779117 2.485967 1.796607 3.741597 2.970066 16 17 18 19 16 O 0.000000 17 O 2.567794 0.000000 18 H 3.576246 3.606690 0.000000 19 H 3.575847 3.606049 4.931853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0045767 0.7010691 0.6546348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7013335296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400153098286E-02 A.U. after 22 cycles NFock= 21 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=9.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.60D-05 Max=8.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.81D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.94D-06 Max=8.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.35D-07 Max=3.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=8.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.33D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.88D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17907 -1.10951 -1.09183 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85894 -0.78218 -0.73672 -0.73123 Alpha occ. eigenvalues -- -0.64087 -0.61990 -0.60121 -0.55490 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48194 -0.46678 -0.44361 -0.43511 -0.43163 Alpha occ. eigenvalues -- -0.41519 -0.39895 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05482 -0.01557 0.01627 0.02777 0.04666 Alpha virt. eigenvalues -- 0.08204 0.10209 0.13075 0.13405 0.14852 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19664 Alpha virt. eigenvalues -- 0.19751 0.20194 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21509 0.21531 0.22060 0.28963 0.29306 Alpha virt. eigenvalues -- 0.30131 0.30225 0.33753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948752 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125482 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172214 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412424 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412350 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849769 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844505 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824282 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660835 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672571 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643587 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834140 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834131 Mulliken charges: 1 1 C 0.051308 2 C 0.051248 3 C -0.172194 4 C -0.125504 5 C -0.125482 6 C -0.172214 7 C -0.412424 8 C -0.412350 9 H 0.155491 10 H 0.150232 11 H 0.150231 12 H 0.155495 13 H 0.175718 14 H 0.175708 15 S 1.339165 16 O -0.672571 17 O -0.643587 18 H 0.165860 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051308 2 C 0.051248 3 C -0.016703 4 C 0.024727 5 C 0.024749 6 C -0.016718 7 C -0.070836 8 C -0.070782 15 S 1.339165 16 O -0.672571 17 O -0.643587 APT charges: 1 1 C 0.051308 2 C 0.051248 3 C -0.172194 4 C -0.125504 5 C -0.125482 6 C -0.172214 7 C -0.412424 8 C -0.412350 9 H 0.155491 10 H 0.150232 11 H 0.150231 12 H 0.155495 13 H 0.175718 14 H 0.175708 15 S 1.339165 16 O -0.672571 17 O -0.643587 18 H 0.165860 19 H 0.165869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051308 2 C 0.051248 3 C -0.016703 4 C 0.024727 5 C 0.024749 6 C -0.016718 7 C -0.070836 8 C -0.070782 15 S 1.339165 16 O -0.672571 17 O -0.643587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2251 Y= 0.0014 Z= -1.9514 Tot= 3.7696 N-N= 3.377013335296D+02 E-N=-6.035021051200D+02 KE=-3.434100295553D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.955 -0.008 83.284 27.366 -0.003 56.615 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106262 -0.000087508 -0.000045117 2 6 -0.000104288 0.000085617 -0.000043292 3 6 0.000039526 0.000003150 0.000033285 4 6 -0.000020243 0.000044592 -0.000007624 5 6 -0.000019500 -0.000044079 -0.000007077 6 6 0.000039426 -0.000004428 0.000032625 7 6 0.000173436 -0.000004978 -0.000060813 8 6 0.000170793 0.000006652 -0.000060118 9 1 0.000000363 0.000000887 -0.000000780 10 1 0.000001319 0.000000534 -0.000000651 11 1 0.000000923 -0.000000429 -0.000000800 12 1 0.000000411 -0.000000582 -0.000000841 13 1 -0.000018439 0.000006820 0.000026853 14 1 -0.000019310 -0.000007327 0.000026632 15 16 -0.000120948 -0.000003113 0.000082671 16 8 -0.000016016 0.000001893 0.000001349 17 8 0.000011239 0.000002780 0.000012494 18 1 -0.000006635 -0.000004523 0.000005939 19 1 -0.000005795 0.000004041 0.000005264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173436 RMS 0.000049964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 7 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701650 -0.726979 -0.663675 2 6 0 0.701761 0.727373 -0.663365 3 6 0 1.844099 1.412892 -0.079895 4 6 0 2.896763 0.722614 0.426345 5 6 0 2.896636 -0.723030 0.426061 6 6 0 1.843857 -1.412925 -0.080462 7 6 0 -0.453701 -1.404385 -0.999161 8 6 0 -0.453475 1.405104 -0.998532 9 1 0 1.826737 2.502510 -0.079696 10 1 0 3.762683 1.231859 0.848095 11 1 0 3.762464 -1.232593 0.847619 12 1 0 1.826303 -2.502541 -0.080688 13 1 0 -1.125805 -1.094430 -1.794763 14 1 0 -1.125718 1.095571 -1.794173 15 16 0 -1.759117 -0.000018 0.341812 16 8 0 -3.079898 0.000107 -0.199446 17 8 0 -1.379808 -0.000632 1.716463 18 1 0 -0.571512 2.455909 -0.759053 19 1 0 -0.571903 -2.455278 -0.760145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454351 0.000000 3 C 2.495002 1.454411 0.000000 4 C 2.847452 2.450617 1.356784 0.000000 5 C 2.450613 2.847454 2.434335 1.445644 0.000000 6 C 1.454406 2.495001 2.825816 2.434335 1.356785 7 C 1.380675 2.447905 3.749931 4.216847 3.704087 8 C 2.447901 1.380662 2.474430 3.704074 4.216832 9 H 3.469359 2.181135 1.089757 2.137537 3.435780 10 H 3.936041 3.450835 2.138902 1.089505 2.179390 11 H 3.450832 3.936044 3.396910 2.179391 1.089506 12 H 2.181133 3.469359 3.915473 3.435781 2.137538 13 H 2.180360 2.817627 4.248266 4.941257 4.609776 14 H 2.817620 2.180361 3.443727 4.609788 4.941263 15 S 2.755876 2.755975 3.893240 4.712384 4.712312 16 O 3.878694 3.878799 5.124061 6.052612 6.052533 17 O 3.244242 3.244456 3.952028 4.525102 4.524928 18 H 3.429404 2.149004 2.717411 4.054432 4.851619 19 H 2.149014 3.429410 4.611133 4.851639 4.054446 6 7 8 9 10 6 C 0.000000 7 C 2.474440 0.000000 8 C 3.749917 2.809489 0.000000 9 H 3.915472 4.616236 2.692197 0.000000 10 H 3.396909 5.304717 4.606087 2.494642 0.000000 11 H 2.138903 4.606099 5.304702 4.307894 2.464453 12 H 1.089758 2.692203 4.616223 5.005051 4.307894 13 H 3.443713 1.086637 2.708077 4.959529 6.024420 14 H 4.248262 2.708031 1.086630 3.692681 5.558472 15 S 3.893076 2.339779 2.339998 4.393024 5.680151 16 O 5.123883 3.083675 3.083935 5.509213 7.031037 17 O 3.951648 3.194183 3.194587 4.446778 5.358947 18 H 4.611114 3.869548 1.084193 2.493049 4.781890 19 H 2.717419 1.084194 3.869548 5.549427 5.913548 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.558457 3.692665 0.000000 14 H 6.024428 4.959523 2.190001 0.000000 15 S 5.680048 4.392763 2.482695 2.482728 0.000000 16 O 7.030919 5.508916 2.749823 2.749912 1.427383 17 O 5.358692 4.446172 3.686410 3.686568 1.426023 18 H 5.913526 5.549407 3.739631 1.796980 2.941748 19 H 4.781904 2.493048 1.796984 3.739579 2.941443 16 17 18 19 16 O 0.000000 17 O 2.561448 0.000000 18 H 3.554733 3.579960 0.000000 19 H 3.554340 3.579326 4.911187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0200292 0.7029245 0.6560860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9923910026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 7.223604 -2.372154 -1.257568 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371998168316E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.51D-04 Max=7.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.61D-07 Max=4.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.62D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932358 0.000877020 0.000587420 2 6 0.000934074 -0.000879440 0.000588835 3 6 -0.000478499 -0.000134359 -0.000454338 4 6 0.000208607 -0.000477255 -0.000010672 5 6 0.000209488 0.000477731 -0.000009931 6 6 -0.000478437 0.000133332 -0.000455121 7 6 -0.003347848 0.001977713 0.002690657 8 6 -0.003350452 -0.001976750 0.002690183 9 1 -0.000017641 -0.000015559 -0.000016211 10 1 -0.000013430 0.000005087 -0.000005215 11 1 -0.000013831 -0.000004973 -0.000005365 12 1 -0.000017571 0.000015866 -0.000016284 13 1 0.000341594 -0.000203384 -0.000099198 14 1 0.000340729 0.000202826 -0.000099420 15 16 0.004860839 -0.000003311 -0.005268117 16 8 0.000641894 0.000002222 0.000505272 17 8 -0.000300069 0.000003935 -0.001218428 18 1 -0.000226379 -0.000205928 0.000298297 19 1 -0.000225425 0.000205228 0.000297635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268117 RMS 0.001353879 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 = 0.000004694 at pt 42 Maximum DWI gradient std dev = 0.056270435 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 0.24414 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704567 -0.723719 -0.661470 2 6 0 0.704674 0.724108 -0.661156 3 6 0 1.842658 1.412156 -0.081566 4 6 0 2.897362 0.721035 0.426166 5 6 0 2.897236 -0.721451 0.425882 6 6 0 1.842419 -1.412190 -0.082137 7 6 0 -0.466719 -1.395560 -0.986901 8 6 0 -0.466502 1.396271 -0.986269 9 1 0 1.825769 2.501611 -0.080658 10 1 0 3.762048 1.232300 0.847890 11 1 0 3.761827 -1.233034 0.847417 12 1 0 1.825340 -2.501643 -0.081654 13 1 0 -1.115298 -1.099769 -1.807430 14 1 0 -1.115219 1.100905 -1.806835 15 16 0 -1.751184 -0.000024 0.333238 16 8 0 -3.077932 0.000115 -0.197813 17 8 0 -1.380805 -0.000618 1.712634 18 1 0 -0.583599 2.446241 -0.742023 19 1 0 -0.583962 -2.445629 -0.743139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447827 0.000000 3 C 2.488674 1.450635 0.000000 4 C 2.842291 2.447480 1.359352 0.000000 5 C 2.447476 2.842292 2.433499 1.442486 0.000000 6 C 1.450630 2.488673 2.824345 2.433500 1.359353 7 C 1.388952 2.443617 3.746481 4.218267 3.710334 8 C 2.443614 1.388940 2.480113 3.710323 4.218252 9 H 3.463696 2.180217 1.089587 2.139073 3.434059 10 H 3.930951 3.447175 2.140162 1.089461 2.177874 11 H 3.447171 3.930952 3.397535 2.177875 1.089461 12 H 2.180215 3.463695 3.913837 3.434060 2.139074 13 H 2.183242 2.820066 4.247102 4.940214 4.607737 14 H 2.820059 2.183247 3.438381 4.607754 4.940223 15 S 2.746615 2.746713 3.883558 4.705056 4.704982 16 O 3.878944 3.879042 5.120506 6.050885 6.050809 17 O 3.241607 3.241809 3.950417 4.525317 4.525148 18 H 3.422645 2.152191 2.718871 4.056857 4.849174 19 H 2.152197 3.422651 4.605287 4.849191 4.056863 6 7 8 9 10 6 C 0.000000 7 C 2.480120 0.000000 8 C 3.746468 2.791831 0.000000 9 H 3.913837 4.611369 2.701188 0.000000 10 H 3.397536 5.306089 4.612122 2.494500 0.000000 11 H 2.140162 4.612130 5.306074 4.307809 2.465334 12 H 1.089587 2.701190 4.611356 5.003254 4.307810 13 H 3.438362 1.086929 2.706558 4.959995 6.023104 14 H 4.247099 2.706507 1.086923 3.686607 5.554509 15 S 3.883392 2.310874 2.311092 4.384528 5.672673 16 O 5.120336 3.064147 3.064389 5.506132 7.028307 17 O 3.950051 3.173153 3.173535 4.445128 5.358806 18 H 4.605268 3.851371 1.084345 2.499104 4.783944 19 H 2.718868 1.084348 3.851377 5.542641 5.911543 11 12 13 14 15 11 H 0.000000 12 H 2.494499 0.000000 13 H 5.554487 3.686585 0.000000 14 H 6.023114 4.959989 2.200674 0.000000 15 S 5.672565 4.384263 2.489227 2.489259 0.000000 16 O 7.028191 5.505848 2.766323 2.766393 1.429082 17 O 5.358555 4.444543 3.697226 3.697370 1.428255 18 H 5.911523 5.542619 3.740585 1.796210 2.916103 19 H 4.783946 2.499087 1.796211 3.740533 2.915816 16 17 18 19 16 O 0.000000 17 O 2.555396 0.000000 18 H 3.535731 3.556402 0.000000 19 H 3.535383 3.555820 4.891870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0353527 0.7046407 0.6574928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2686708059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000066 0.000000 0.000063 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.268512033142E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.87D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.43D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.42D-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 0.002062297 0.001935101 0.001412587 2 6 0.002061390 -0.001936534 0.001412446 3 6 -0.001032297 -0.000375487 -0.001092666 4 6 0.000473153 -0.001102645 -0.000036802 5 6 0.000473666 0.001102614 -0.000036328 6 6 -0.001031483 0.000375844 -0.001093363 7 6 -0.007821405 0.004851551 0.006575491 8 6 -0.007822725 -0.004854587 0.006574208 9 1 -0.000044857 -0.000041595 -0.000038366 10 1 -0.000034922 0.000017087 -0.000004273 11 1 -0.000034932 -0.000017059 -0.000004243 12 1 -0.000044741 0.000041597 -0.000038455 13 1 0.000695806 -0.000384172 -0.000437793 14 1 0.000695755 0.000384161 -0.000437707 15 16 0.011657897 -0.000002350 -0.012518290 16 8 0.001523641 0.000002176 0.001159621 17 8 -0.000724060 0.000004889 -0.002823982 18 1 -0.000526315 -0.000445358 0.000714082 19 1 -0.000525868 0.000444766 0.000713833 ------------------------------------------------------------------- Cartesian Forces: Max 0.012518290 RMS 0.003222757 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 = 0.000005425 at pt 69 Maximum DWI gradient std dev = 0.026757988 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 0.48826 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707958 -0.720361 -0.658989 2 6 0 0.708064 0.720748 -0.658675 3 6 0 1.841022 1.411425 -0.083460 4 6 0 2.898118 0.719167 0.426057 5 6 0 2.897992 -0.719583 0.425774 6 6 0 1.840784 -1.411458 -0.084032 7 6 0 -0.480235 -1.386806 -0.974919 8 6 0 -0.480019 1.387512 -0.974290 9 1 0 1.824823 2.500703 -0.081442 10 1 0 3.761298 1.232764 0.847890 11 1 0 3.761078 -1.233497 0.847417 12 1 0 1.824396 -2.500735 -0.082440 13 1 0 -1.103278 -1.106516 -1.820678 14 1 0 -1.103200 1.107654 -1.820082 15 16 0 -1.743424 -0.000025 0.324905 16 8 0 -3.075908 0.000117 -0.196295 17 8 0 -1.381753 -0.000612 1.708938 18 1 0 -0.594516 2.437193 -0.726858 19 1 0 -0.594870 -2.436592 -0.727979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441109 0.000000 3 C 2.481849 1.446202 0.000000 4 C 2.836611 2.443968 1.362453 0.000000 5 C 2.443964 2.836612 2.432633 1.438750 0.000000 6 C 1.446197 2.481849 2.822883 2.432634 1.362455 7 C 1.398486 2.440051 3.743398 4.220323 3.717465 8 C 2.440048 1.398474 2.486239 3.717454 4.220307 9 H 3.457774 2.179125 1.089401 2.140885 3.432085 10 H 3.925336 3.442984 2.141680 1.089406 2.176037 11 H 3.442979 3.925338 3.398346 2.176038 1.089406 12 H 2.179123 3.457773 3.912195 3.432086 2.140885 13 H 2.186141 2.823137 4.245804 4.938836 4.605043 14 H 2.823131 2.186147 3.431702 4.605063 4.938847 15 S 2.737920 2.738017 3.873913 4.698018 4.697945 16 O 3.879538 3.879633 5.116710 6.049242 6.049167 17 O 3.239137 3.239335 3.948774 4.525611 4.525445 18 H 3.416312 2.155817 2.719927 4.059472 4.846794 19 H 2.155822 3.416319 4.599588 4.846811 4.059477 6 7 8 9 10 6 C 0.000000 7 C 2.486245 0.000000 8 C 3.743384 2.774319 0.000000 9 H 3.912195 4.606986 2.710843 0.000000 10 H 3.398347 5.308049 4.618773 2.494247 0.000000 11 H 2.141680 4.618781 5.308032 4.307680 2.466261 12 H 1.089401 2.710845 4.606972 5.001438 4.307681 13 H 3.431680 1.087223 2.706474 4.960922 6.021427 14 H 4.245802 2.706422 1.087216 3.679235 5.549511 15 S 3.873747 2.282181 2.282402 4.376202 5.665267 16 O 5.116542 3.044229 3.044467 5.503025 7.025463 17 O 3.948413 3.152357 3.152733 4.443441 5.358507 18 H 4.599568 3.833740 1.084510 2.504754 4.785770 19 H 2.719922 1.084513 3.833749 5.536226 5.909631 11 12 13 14 15 11 H 0.000000 12 H 2.494245 0.000000 13 H 5.549487 3.679211 0.000000 14 H 6.021439 4.960916 2.214170 0.000000 15 S 5.665158 4.375937 2.497526 2.497560 0.000000 16 O 7.025347 5.502745 2.784695 2.784761 1.430791 17 O 5.358258 4.442864 3.709280 3.709424 1.430508 18 H 5.909611 5.536203 3.743415 1.794874 2.892443 19 H 4.785770 2.504733 1.794873 3.743362 2.892162 16 17 18 19 16 O 0.000000 17 O 2.549524 0.000000 18 H 3.518258 3.534931 0.000000 19 H 3.517923 3.534366 4.873785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0504794 0.7062755 0.6588565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5332161820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000012 0.000000 0.000017 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.693536987853E-03 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.95D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.53D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.22D-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 0.003391089 0.002995421 0.002498413 2 6 0.003389975 -0.002997653 0.002497662 3 6 -0.001703221 -0.000661077 -0.001933147 4 6 0.000830464 -0.001925040 -0.000063164 5 6 0.000831113 0.001924929 -0.000062424 6 6 -0.001702115 0.000661865 -0.001933868 7 6 -0.013204057 0.008398187 0.011196486 8 6 -0.013205521 -0.008402981 0.011193256 9 1 -0.000076637 -0.000072132 -0.000056813 10 1 -0.000065283 0.000035404 0.000006452 11 1 -0.000065278 -0.000035367 0.000006467 12 1 -0.000076487 0.000072138 -0.000056919 13 1 0.001137460 -0.000655021 -0.000844384 14 1 0.001137468 0.000655075 -0.000844377 15 16 0.019568644 -0.000001725 -0.021018882 16 8 0.002663346 0.000002453 0.001861713 17 8 -0.001154203 0.000006333 -0.004751509 18 1 -0.000848678 -0.000726271 0.001152653 19 1 -0.000848077 0.000725461 0.001152386 ------------------------------------------------------------------- Cartesian Forces: Max 0.021018882 RMS 0.005438907 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 = 0.000003415 at pt 70 Maximum DWI gradient std dev = 0.011196174 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 0.73243 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711494 -0.717244 -0.656303 2 6 0 0.711599 0.717630 -0.655990 3 6 0 1.839280 1.410728 -0.085509 4 6 0 2.898982 0.717131 0.425977 5 6 0 2.898857 -0.717548 0.425695 6 6 0 1.839043 -1.410760 -0.086081 7 6 0 -0.493980 -1.378016 -0.963051 8 6 0 -0.493766 1.378717 -0.962426 9 1 0 1.823918 2.499828 -0.082091 10 1 0 3.760464 1.233259 0.848040 11 1 0 3.760243 -1.233992 0.847567 12 1 0 1.823494 -2.499859 -0.083090 13 1 0 -1.090497 -1.114217 -1.833412 14 1 0 -1.090419 1.115357 -1.832816 15 16 0 -1.735775 -0.000025 0.316681 16 8 0 -3.073786 0.000119 -0.194879 17 8 0 -1.382619 -0.000608 1.705207 18 1 0 -0.604853 2.428444 -0.712719 19 1 0 -0.605200 -2.427852 -0.713843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434874 0.000000 3 C 2.475070 1.441353 0.000000 4 C 2.830877 2.440347 1.365892 0.000000 5 C 2.440343 2.830879 2.431787 1.434679 0.000000 6 C 1.441348 2.475070 2.821488 2.431788 1.365893 7 C 1.408504 2.437097 3.740492 4.222705 3.725075 8 C 2.437092 1.408491 2.492612 3.725063 4.222689 9 H 3.452066 2.177807 1.089214 2.142872 3.429992 10 H 3.919659 3.438540 2.143351 1.089347 2.174026 11 H 3.438535 3.919661 3.399304 2.174026 1.089347 12 H 2.177804 3.452066 3.910620 3.429993 2.142873 13 H 2.188686 2.826576 4.244303 4.937065 4.601723 14 H 2.826571 2.188693 3.423955 4.601744 4.937078 15 S 2.729510 2.729607 3.864324 4.691186 4.691113 16 O 3.880189 3.880282 5.112729 6.047605 6.047530 17 O 3.236604 3.236799 3.947045 4.525891 4.525726 18 H 3.410470 2.159433 2.720832 4.062275 4.844505 19 H 2.159438 3.410478 4.594016 4.844523 4.062279 6 7 8 9 10 6 C 0.000000 7 C 2.492619 0.000000 8 C 3.740476 2.756734 0.000000 9 H 3.910619 4.602871 2.720945 0.000000 10 H 3.399305 5.310283 4.625734 2.493902 0.000000 11 H 2.143352 4.625743 5.310265 4.307555 2.467251 12 H 1.089214 2.720947 4.602856 4.999688 4.307555 13 H 3.423931 1.087635 2.707291 4.962082 6.019356 14 H 4.244302 2.707239 1.087627 3.670853 5.543641 15 S 3.864157 2.253581 2.253803 4.368032 5.657912 16 O 5.112564 3.024028 3.024262 5.499888 7.022484 17 O 3.946689 3.131539 3.131911 4.441677 5.358028 18 H 4.593995 3.816294 1.084721 2.510322 4.787528 19 H 2.720825 1.084725 3.816304 5.530077 5.907811 11 12 13 14 15 11 H 0.000000 12 H 2.493901 0.000000 13 H 5.543615 3.670827 0.000000 14 H 6.019370 4.962078 2.229574 0.000000 15 S 5.657802 4.367766 2.506134 2.506172 0.000000 16 O 7.022370 5.499612 2.803564 2.803629 1.432469 17 O 5.357781 4.441106 3.721194 3.721340 1.432733 18 H 5.907791 5.530052 3.747299 1.792928 2.869862 19 H 4.787526 2.510297 1.792926 3.747248 2.869585 16 17 18 19 16 O 0.000000 17 O 2.543693 0.000000 18 H 3.501507 3.514481 0.000000 19 H 3.501183 3.513929 4.856296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0655964 0.7078796 0.6601906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7948459260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000015 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.234531762482E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.52D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.65D-04 Max=7.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.60D-05 Max=3.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.58D-08 Max=7.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004623250 0.003707348 0.003731271 2 6 0.004622151 -0.003710465 0.003730062 3 6 -0.002386072 -0.000900798 -0.002855470 4 6 0.001237689 -0.002803541 -0.000103475 5 6 0.001238535 0.002803376 -0.000102425 6 6 -0.002384728 0.000901985 -0.002856189 7 6 -0.018677683 0.012066963 0.015914795 8 6 -0.018679737 -0.012073840 0.015909809 9 1 -0.000103653 -0.000098127 -0.000068144 10 1 -0.000099747 0.000057531 0.000024131 11 1 -0.000099724 -0.000057496 0.000024132 12 1 -0.000103468 0.000098148 -0.000068270 13 1 0.001586462 -0.000967057 -0.001193375 14 1 0.001586563 0.000967178 -0.001193467 15 16 0.027470236 -0.000000748 -0.029618313 16 8 0.003978903 0.000002765 0.002471902 17 8 -0.001480136 0.000007848 -0.006880337 18 1 -0.001164822 -0.001003267 0.001566848 19 1 -0.001164018 0.001002197 0.001566515 ------------------------------------------------------------------- Cartesian Forces: Max 0.029618313 RMS 0.007682952 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 = 0.000002875 at pt 13 Maximum DWI gradient std dev = 0.007547652 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.97660 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714883 -0.714595 -0.653453 2 6 0 0.714988 0.714978 -0.653142 3 6 0 1.837524 1.410083 -0.087656 4 6 0 2.899911 0.715035 0.425885 5 6 0 2.899787 -0.715452 0.425604 6 6 0 1.837288 -1.410115 -0.088228 7 6 0 -0.507768 -1.369089 -0.951153 8 6 0 -0.507555 1.369785 -0.950531 9 1 0 1.823074 2.499013 -0.082641 10 1 0 3.759567 1.233798 0.848298 11 1 0 3.759347 -1.234531 0.847825 12 1 0 1.822651 -2.499045 -0.083641 13 1 0 -1.077468 -1.122515 -1.844990 14 1 0 -1.077390 1.123657 -1.844396 15 16 0 -1.728167 -0.000025 0.308458 16 8 0 -3.071515 0.000121 -0.193555 17 8 0 -1.383392 -0.000604 1.701322 18 1 0 -0.615034 2.419766 -0.699030 19 1 0 -0.615374 -2.419184 -0.700157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429572 0.000000 3 C 2.468746 1.436327 0.000000 4 C 2.825448 2.436840 1.369483 0.000000 5 C 2.436836 2.825450 2.430995 1.430487 0.000000 6 C 1.436321 2.468745 2.820198 2.430996 1.369484 7 C 1.418402 2.434600 3.737622 4.225172 3.732845 8 C 2.434594 1.418388 2.499114 3.732833 4.225155 9 H 3.446910 2.176261 1.089037 2.144937 3.427887 10 H 3.914281 3.434088 2.145073 1.089292 2.171973 11 H 3.434083 3.914282 3.400369 2.171974 1.089292 12 H 2.176258 3.446910 3.909158 3.427888 2.144937 13 H 2.190590 2.830156 4.242577 4.934877 4.597810 14 H 2.830151 2.190599 3.415391 4.597833 4.934892 15 S 2.721099 2.721196 3.854797 4.684464 4.684391 16 O 3.880610 3.880702 5.108608 6.045886 6.045812 17 O 3.233807 3.233999 3.945222 4.526098 4.525935 18 H 3.405140 2.162722 2.721815 4.065265 4.842350 19 H 2.162727 3.405149 4.588589 4.842368 4.065267 6 7 8 9 10 6 C 0.000000 7 C 2.499121 0.000000 8 C 3.737606 2.738874 0.000000 9 H 3.909158 4.598843 2.731341 0.000000 10 H 3.400370 5.312551 4.632776 2.493476 0.000000 11 H 2.145073 4.632785 5.312532 4.307467 2.468329 12 H 1.089038 2.731342 4.598826 4.998058 4.307467 13 H 3.415366 1.088256 2.708582 4.963315 6.016887 14 H 4.242578 2.708530 1.088248 3.661704 5.537047 15 S 3.854631 2.224934 2.225158 4.359985 5.650573 16 O 5.108444 3.003580 3.003812 5.496706 7.019338 17 O 3.944869 3.110482 3.110849 4.439824 5.357371 18 H 4.588567 3.798750 1.085019 2.516066 4.789351 19 H 2.721806 1.085024 3.798762 5.524131 5.906107 11 12 13 14 15 11 H 0.000000 12 H 2.493474 0.000000 13 H 5.537019 3.661677 0.000000 14 H 6.016903 4.963312 2.246172 0.000000 15 S 5.650463 4.359719 2.514107 2.514150 0.000000 16 O 7.019225 5.496433 2.822016 2.822082 1.434086 17 O 5.357126 4.439258 3.732104 3.732253 1.434900 18 H 5.906086 5.524103 3.751643 1.790401 2.847716 19 H 4.789346 2.516036 1.790397 3.751594 2.847444 16 17 18 19 16 O 0.000000 17 O 2.537778 0.000000 18 H 3.484895 3.494317 0.000000 19 H 3.484581 3.493777 4.838950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0808636 0.7094960 0.6615116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0604657235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000024 0.000000 0.000031 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.636271051701E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.80D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.35D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.84D-08 Max=8.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=4.69D-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 0.005328390 0.003814271 0.004916872 2 6 0.005327439 -0.003818123 0.004915474 3 6 -0.002908871 -0.001030566 -0.003677819 4 6 0.001604040 -0.003510756 -0.000187843 5 6 0.001605084 0.003510538 -0.000186542 6 6 -0.002907312 0.001032090 -0.003678486 7 6 -0.023288969 0.015394700 0.020137874 8 6 -0.023292050 -0.015403950 0.020131697 9 1 -0.000118850 -0.000112437 -0.000073885 10 1 -0.000131520 0.000080373 0.000042703 11 1 -0.000131494 -0.000080333 0.000042678 12 1 -0.000118630 0.000112448 -0.000074031 13 1 0.001940805 -0.001247662 -0.001361849 14 1 0.001941066 0.001247857 -0.001362019 15 16 0.034352422 0.000000459 -0.037302610 16 8 0.005353292 0.000003111 0.002903073 17 8 -0.001634021 0.000009336 -0.009058221 18 1 -0.001460913 -0.001252127 0.001936654 19 1 -0.001459906 0.001250771 0.001936278 ------------------------------------------------------------------- Cartesian Forces: Max 0.037302610 RMS 0.009645425 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 = 0.000005068 at pt 27 Maximum DWI gradient std dev = 0.005959174 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 1.22079 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717916 -0.712502 -0.650466 2 6 0 0.718020 0.712883 -0.650156 3 6 0 1.835826 1.409511 -0.089848 4 6 0 2.900867 0.712970 0.425750 5 6 0 2.900743 -0.713387 0.425469 6 6 0 1.835591 -1.409542 -0.090422 7 6 0 -0.521455 -1.359974 -0.939129 8 6 0 -0.521244 1.360664 -0.938511 9 1 0 1.822313 2.498284 -0.083128 10 1 0 3.758632 1.234386 0.848622 11 1 0 3.758412 -1.235118 0.848148 12 1 0 1.821891 -2.498316 -0.084129 13 1 0 -1.064650 -1.131105 -1.854939 14 1 0 -1.064569 1.132248 -1.854346 15 16 0 -1.720556 -0.000025 0.300161 16 8 0 -3.069060 0.000122 -0.192314 17 8 0 -1.384062 -0.000599 1.697194 18 1 0 -0.625363 2.411010 -0.685374 19 1 0 -0.625696 -2.410437 -0.686504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425385 0.000000 3 C 2.463119 1.431337 0.000000 4 C 2.820547 2.433596 1.373070 0.000000 5 C 2.433592 2.820548 2.430287 1.426357 0.000000 6 C 1.431332 2.463118 2.819053 2.430288 1.373071 7 C 1.427790 2.432393 3.734715 4.227561 3.740540 8 C 2.432387 1.427776 2.505672 3.740529 4.227543 9 H 3.442487 2.174544 1.088878 2.146994 3.425860 10 H 3.909424 3.429814 2.146760 1.089246 2.169988 11 H 3.429809 3.909425 3.401505 2.169989 1.089246 12 H 2.174541 3.442487 3.907856 3.425860 2.146994 13 H 2.191694 2.833674 4.240641 4.932289 4.593375 14 H 2.833670 2.191704 3.406262 4.593399 4.932305 15 S 2.712464 2.712561 3.845354 4.677785 4.677712 16 O 3.880583 3.880673 5.104388 6.044020 6.043947 17 O 3.230576 3.230766 3.943299 4.526186 4.526025 18 H 3.400286 2.165537 2.723068 4.068443 4.840377 19 H 2.165542 3.400297 4.583349 4.840395 4.068444 6 7 8 9 10 6 C 0.000000 7 C 2.505678 0.000000 8 C 3.734697 2.720638 0.000000 9 H 3.907855 4.594795 2.741919 0.000000 10 H 3.401506 5.314687 4.639734 2.492976 0.000000 11 H 2.146760 4.639742 5.314668 4.307441 2.469504 12 H 1.088878 2.741919 4.594777 4.996600 4.307441 13 H 3.406236 1.089105 2.709989 4.964508 6.014053 14 H 4.240643 2.709939 1.089096 3.652035 5.529895 15 S 3.845188 2.196166 2.196390 4.352054 5.643233 16 O 5.104227 2.982932 2.983161 5.493475 7.016006 17 O 3.942949 3.089043 3.089406 4.437883 5.356544 18 H 4.583325 3.780940 1.085424 2.522188 4.791346 19 H 2.723057 1.085430 3.780954 5.518365 5.904547 11 12 13 14 15 11 H 0.000000 12 H 2.492975 0.000000 13 H 5.529867 3.652007 0.000000 14 H 6.014071 4.964506 2.263354 0.000000 15 S 5.643123 4.351789 2.520717 2.520766 0.000000 16 O 7.015893 5.493205 2.839305 2.839374 1.435617 17 O 5.356300 4.437323 3.741352 3.741504 1.436986 18 H 5.904525 5.518335 3.755986 1.787353 2.825565 19 H 4.791340 2.522154 1.787347 3.755940 2.825298 16 17 18 19 16 O 0.000000 17 O 2.531691 0.000000 18 H 3.468017 3.473919 0.000000 19 H 3.467714 3.473391 4.821446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0964020 0.7111559 0.6628311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3350635341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111752924353E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=5.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=2.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.65D-06 Max=9.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.94D-08 Max=8.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.56D-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 0.005349636 0.003382612 0.005936213 2 6 0.005348878 -0.003387016 0.005934876 3 6 -0.003186395 -0.001030760 -0.004288571 4 6 0.001869668 -0.003923538 -0.000331583 5 6 0.001870863 0.003923307 -0.000330144 6 6 -0.003184671 0.001032492 -0.004289184 7 6 -0.026564865 0.018103251 0.023558500 8 6 -0.026569290 -0.018115029 0.023551797 9 1 -0.000120179 -0.000113170 -0.000077279 10 1 -0.000155776 0.000101055 0.000056936 11 1 -0.000155744 -0.000101009 0.000056884 12 1 -0.000119928 0.000113170 -0.000077445 13 1 0.002141969 -0.001451909 -0.001323006 14 1 0.002142410 0.001452135 -0.001323227 15 16 0.039706994 0.000001880 -0.043538937 16 8 0.006676661 0.000003452 0.003129227 17 8 -0.001602012 0.000010697 -0.011152409 18 1 -0.001724703 -0.001459454 0.002253882 19 1 -0.001723514 0.001457833 0.002253467 ------------------------------------------------------------------- Cartesian Forces: Max 0.043538937 RMS 0.011173279 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004732144 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 1.46496 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720474 -0.710954 -0.647350 2 6 0 0.720578 0.711332 -0.647040 3 6 0 1.834232 1.409029 -0.092048 4 6 0 2.901823 0.710999 0.425544 5 6 0 2.901700 -0.711416 0.425265 6 6 0 1.833998 -1.409058 -0.092622 7 6 0 -0.534944 -1.350674 -0.926934 8 6 0 -0.534736 1.351357 -0.926319 9 1 0 1.821656 2.497661 -0.083585 10 1 0 3.757682 1.235018 0.848973 11 1 0 3.757462 -1.235750 0.848499 12 1 0 1.821236 -2.497693 -0.084587 13 1 0 -1.052415 -1.139760 -1.862976 14 1 0 -1.052332 1.140904 -1.862385 15 16 0 -1.712922 -0.000025 0.291750 16 8 0 -3.066401 0.000123 -0.191160 17 8 0 -1.384617 -0.000595 1.692766 18 1 0 -0.636007 2.402104 -0.671491 19 1 0 -0.636333 -2.401541 -0.672623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422286 0.000000 3 C 2.458280 1.426542 0.000000 4 C 2.816262 2.430692 1.376553 0.000000 5 C 2.430689 2.816264 2.429688 1.422415 0.000000 6 C 1.426537 2.458280 2.818087 2.429689 1.376554 7 C 1.436483 2.430339 3.731754 4.229782 3.748014 8 C 2.430330 1.436468 2.512238 3.748003 4.229764 9 H 3.438843 2.172746 1.088738 2.148985 3.423974 10 H 3.905178 3.425828 2.148362 1.089212 2.168142 11 H 3.425824 3.905180 3.402689 2.168142 1.089212 12 H 2.172743 3.438843 3.906750 3.423975 2.148985 13 H 2.191976 2.836996 4.238542 4.929364 4.588523 14 H 2.836993 2.191987 3.396797 4.588548 4.929381 15 S 2.703470 2.703568 3.836018 4.671116 4.671043 16 O 3.879970 3.880059 5.100102 6.041967 6.041895 17 O 3.226788 3.226976 3.941267 4.526122 4.525963 18 H 3.395844 2.167863 2.724708 4.071801 4.838620 19 H 2.167868 3.395857 4.578340 4.838639 4.071800 6 7 8 9 10 6 C 0.000000 7 C 2.512244 0.000000 8 C 3.731735 2.702032 0.000000 9 H 3.906750 4.590695 2.752598 0.000000 10 H 3.402690 5.316604 4.646509 2.492414 0.000000 11 H 2.148362 4.646517 5.316584 4.307492 2.470768 12 H 1.088739 2.752596 4.590675 4.995354 4.307492 13 H 3.396771 1.090154 2.711269 4.965616 6.010929 14 H 4.238545 2.711221 1.090145 3.642077 5.522368 15 S 3.835852 2.167274 2.167498 4.344255 5.635897 16 O 5.099942 2.962143 2.962368 5.490207 7.012485 17 O 3.940921 3.067162 3.067520 4.435865 5.355554 18 H 4.578315 3.762819 1.085938 2.528808 4.793579 19 H 2.724694 1.085944 3.762836 5.512791 5.903150 11 12 13 14 15 11 H 0.000000 12 H 2.492413 0.000000 13 H 5.522339 3.642049 0.000000 14 H 6.010948 4.965616 2.280664 0.000000 15 S 5.635787 4.343990 2.525492 2.525548 0.000000 16 O 7.012374 5.489940 2.854898 2.854969 1.437048 17 O 5.355312 4.435309 3.748513 3.748670 1.438969 18 H 5.903128 5.512758 3.760030 1.783867 2.803177 19 H 4.793570 2.528770 1.783860 3.759988 2.802917 16 17 18 19 16 O 0.000000 17 O 2.525386 0.000000 18 H 3.450659 3.452983 0.000000 19 H 3.450367 3.452468 4.803645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1122820 0.7128770 0.6641549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6215025596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000001 0.000000 0.000116 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165648306835E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=4.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=5.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.13D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.03D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004789281 0.002650301 0.006765307 2 6 0.004788693 -0.002655090 0.006764227 3 6 -0.003233900 -0.000917356 -0.004665383 4 6 0.002020527 -0.004040738 -0.000532254 5 6 0.002021811 0.004040545 -0.000530792 6 6 -0.003232045 0.000919161 -0.004665944 7 6 -0.028497488 0.020085215 0.026116338 8 6 -0.028503432 -0.020099540 0.026109734 9 1 -0.000109615 -0.000102425 -0.000081319 10 1 -0.000170915 0.000117524 0.000063788 11 1 -0.000170867 -0.000117474 0.000063713 12 1 -0.000109337 0.000102417 -0.000081504 13 1 0.002184207 -0.001570971 -0.001118118 14 1 0.002184800 0.001571170 -0.001118342 15 16 0.043460083 0.000003466 -0.048210999 16 8 0.007870880 0.000003774 0.003158723 17 8 -0.001401528 0.000011889 -0.013070891 18 1 -0.001946255 -0.001618248 0.002517091 19 1 -0.001944901 0.001616380 0.002516624 ------------------------------------------------------------------- Cartesian Forces: Max 0.048210999 RMS 0.012251136 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 = 0.000005002 at pt 29 Maximum DWI gradient std dev = 0.003811748 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 1.70914 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722505 -0.709883 -0.644098 2 6 0 0.722608 0.710259 -0.643789 3 6 0 1.832763 1.408649 -0.094228 4 6 0 2.902761 0.709162 0.425250 5 6 0 2.902639 -0.709578 0.424971 6 6 0 1.832529 -1.408678 -0.094802 7 6 0 -0.548170 -1.341230 -0.914550 8 6 0 -0.547965 1.341907 -0.913938 9 1 0 1.821119 2.497157 -0.084042 10 1 0 3.756735 1.235684 0.849317 11 1 0 3.756516 -1.236416 0.848842 12 1 0 1.820700 -2.497189 -0.085045 13 1 0 -1.041056 -1.148328 -1.868974 14 1 0 -1.040970 1.149474 -1.868384 15 16 0 -1.705268 -0.000024 0.283210 16 8 0 -3.063534 0.000125 -0.190100 17 8 0 -1.385043 -0.000591 1.688004 18 1 0 -0.647037 2.393037 -0.657221 19 1 0 -0.647355 -2.392485 -0.658356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420142 0.000000 3 C 2.454223 1.422044 0.000000 4 C 2.812599 2.428150 1.379868 0.000000 5 C 2.428146 2.812600 2.429216 1.418740 0.000000 6 C 1.422039 2.454222 2.817327 2.429217 1.379869 7 C 1.444423 2.428332 3.728754 4.231796 3.755181 8 C 2.428322 1.444408 2.518778 3.755170 4.231777 9 H 3.435946 2.170955 1.088618 2.150874 3.422270 10 H 3.901548 3.422187 2.149852 1.089188 2.166471 11 H 3.422182 3.901549 3.403906 2.166471 1.089188 12 H 2.170952 3.435946 3.905867 3.422271 2.150874 13 H 2.191506 2.840059 4.236353 4.926198 4.583384 14 H 2.840057 2.191518 3.387202 4.583410 4.926216 15 S 2.694046 2.694144 3.826811 4.664445 4.664372 16 O 3.878700 3.878788 5.095768 6.039708 6.039637 17 O 3.222352 3.222539 3.939109 4.525877 4.525719 18 H 3.391744 2.169758 2.726790 4.075321 4.837102 19 H 2.169762 3.391759 4.573603 4.837121 4.075319 6 7 8 9 10 6 C 0.000000 7 C 2.518783 0.000000 8 C 3.728733 2.683137 0.000000 9 H 3.905867 4.586556 2.763311 0.000000 10 H 3.403906 5.318263 4.653041 2.491803 0.000000 11 H 2.149852 4.653048 5.318242 4.307622 2.472100 12 H 1.088619 2.763307 4.586534 4.994346 4.307622 13 H 3.387176 1.091363 2.712287 4.966648 6.007613 14 H 4.236358 2.712242 1.091353 3.632035 5.514644 15 S 3.826645 2.138302 2.138525 4.336610 5.628581 16 O 5.095610 2.941278 2.941497 5.486917 7.008785 17 O 3.938766 3.044824 3.045177 4.433776 5.354405 18 H 4.573576 3.744429 1.086551 2.535974 4.796074 19 H 2.726774 1.086558 3.744447 5.507431 5.901923 11 12 13 14 15 11 H 0.000000 12 H 2.491802 0.000000 13 H 5.514615 3.632007 0.000000 14 H 6.007633 4.966649 2.297801 0.000000 15 S 5.628471 4.336346 2.528176 2.528239 0.000000 16 O 7.008674 5.486652 2.868445 2.868520 1.438370 17 O 5.354164 4.433226 3.753361 3.753523 1.440830 18 H 5.901900 5.507397 3.763623 1.780042 2.780468 19 H 4.796063 2.535931 1.780035 3.763585 2.780215 16 17 18 19 16 O 0.000000 17 O 2.518851 0.000000 18 H 3.432738 3.431354 0.000000 19 H 3.432457 3.430852 4.785522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1285360 0.7146690 0.6654852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9211569816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000023 0.000000 0.000168 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223280164022E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.28D-03 Max=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.72D-04 Max=4.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.08D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.59D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.77D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003846613 0.001844787 0.007428684 2 6 0.003846076 -0.001849856 0.007427941 3 6 -0.003113353 -0.000722516 -0.004835286 4 6 0.002067681 -0.003922206 -0.000779042 5 6 0.002069007 0.003922109 -0.000777643 6 6 -0.003111399 0.000724274 -0.004835823 7 6 -0.029287179 0.021327045 0.027866556 8 6 -0.029294704 -0.021343863 0.027860630 9 1 -0.000090876 -0.000083747 -0.000088071 10 1 -0.000177032 0.000128751 0.000062115 11 1 -0.000176963 -0.000128698 0.000062025 12 1 -0.000090575 0.000083739 -0.000088270 13 1 0.002091907 -0.001617006 -0.000809679 14 1 0.002092606 0.001617131 -0.000809848 15 16 0.045735537 0.000005186 -0.051394272 16 8 0.008886500 0.000004070 0.003009025 17 8 -0.001058829 0.000012891 -0.014753777 18 1 -0.002118253 -0.001726065 0.002727630 19 1 -0.002116763 0.001723974 0.002727105 ------------------------------------------------------------------- Cartesian Forces: Max 0.051394272 RMS 0.012922676 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 = 0.000004370 at pt 67 Maximum DWI gradient std dev = 0.003187613 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 1.95331 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723993 -0.709204 -0.640696 2 6 0 0.724096 0.709578 -0.640386 3 6 0 1.831423 1.408380 -0.096371 4 6 0 2.903669 0.707479 0.424848 5 6 0 2.903548 -0.707896 0.424569 6 6 0 1.831191 -1.408408 -0.096945 7 6 0 -0.561092 -1.331706 -0.901974 8 6 0 -0.560891 1.332374 -0.901364 9 1 0 1.820707 2.496779 -0.084530 10 1 0 3.755809 1.236373 0.849617 11 1 0 3.755590 -1.237104 0.849142 12 1 0 1.820291 -2.496811 -0.085534 13 1 0 -1.030787 -1.156727 -1.872923 14 1 0 -1.030697 1.157874 -1.872335 15 16 0 -1.697603 -0.000023 0.274542 16 8 0 -3.060459 0.000126 -0.189153 17 8 0 -1.385321 -0.000587 1.682889 18 1 0 -0.658461 2.383832 -0.642458 19 1 0 -0.658772 -2.383292 -0.643596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418783 0.000000 3 C 2.450888 1.417903 0.000000 4 C 2.809513 2.425957 1.382983 0.000000 5 C 2.425953 2.809514 2.428878 1.415375 0.000000 6 C 1.417899 2.450888 2.816787 2.428879 1.382983 7 C 1.451626 2.426309 3.725747 4.233592 3.761992 8 C 2.426297 1.451611 2.525264 3.761982 4.233572 9 H 3.433720 2.169244 1.088517 2.152642 3.420770 10 H 3.898488 3.418904 2.151218 1.089174 2.164993 11 H 3.418899 3.898489 3.405143 2.164994 1.089174 12 H 2.169242 3.433720 3.905221 3.420771 2.152642 13 H 2.190414 2.842861 4.234166 4.922902 4.578090 14 H 2.842860 2.190426 3.377652 4.578115 4.922920 15 S 2.684162 2.684261 3.817748 4.657774 4.657701 16 O 3.876741 3.876828 5.091395 6.037232 6.037162 17 O 3.217202 3.217388 3.936800 4.525424 4.525268 18 H 3.387928 2.171312 2.729331 4.078980 4.835829 19 H 2.171316 3.387946 4.569168 4.835847 4.078976 6 7 8 9 10 6 C 0.000000 7 C 2.525267 0.000000 8 C 3.725725 2.664080 0.000000 9 H 3.905221 4.582410 2.773998 0.000000 10 H 3.405143 5.319655 4.659297 2.491159 0.000000 11 H 2.151218 4.659303 5.319633 4.307830 2.473477 12 H 1.088518 2.773991 4.582386 4.993590 4.307830 13 H 3.377626 1.092691 2.712997 4.967643 6.004220 14 H 4.234172 2.712957 1.092681 3.622074 5.506889 15 S 3.817583 2.109319 2.109538 4.329141 5.621307 16 O 5.091239 2.920398 2.920612 5.483613 7.004917 17 O 3.936460 3.022043 3.022389 4.431617 5.353095 18 H 4.569140 3.725862 1.087252 2.543682 4.798826 19 H 2.729311 1.087259 3.725882 5.502314 5.900863 11 12 13 14 15 11 H 0.000000 12 H 2.491157 0.000000 13 H 5.506860 3.622047 0.000000 14 H 6.004240 4.967646 2.314601 0.000000 15 S 5.621196 4.328877 2.528679 2.528748 0.000000 16 O 7.004807 5.483352 2.879750 2.879829 1.439580 17 O 5.352857 4.431072 3.755816 3.755982 1.442554 18 H 5.900839 5.502277 3.766727 1.775987 2.757439 19 H 4.798813 2.543633 1.775978 3.766693 2.757194 16 17 18 19 16 O 0.000000 17 O 2.512097 0.000000 18 H 3.414255 3.408961 0.000000 19 H 3.413986 3.408473 4.767124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1451724 0.7165368 0.6668214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2344619844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000051 0.000000 0.000222 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282911889194E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.12D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.57D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.46D-09 Max=8.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002709692 0.001111574 0.007960890 2 6 0.002709078 -0.001116860 0.007960530 3 6 -0.002891081 -0.000480699 -0.004839724 4 6 0.002029994 -0.003640226 -0.001059574 5 6 0.002031341 0.003640263 -0.001058288 6 6 -0.002889030 0.000482332 -0.004840253 7 6 -0.029165629 0.021856132 0.028893324 8 6 -0.029174709 -0.021875302 0.028888578 9 1 -0.000067790 -0.000060604 -0.000098705 10 1 -0.000175247 0.000134376 0.000051688 11 1 -0.000175162 -0.000134313 0.000051587 12 1 -0.000067470 0.000060589 -0.000098916 13 1 0.001900039 -0.001609659 -0.000454634 14 1 0.001900783 0.001609676 -0.000454685 15 16 0.046702092 0.000006946 -0.053213913 16 8 0.009693639 0.000004351 0.002697382 17 8 -0.000599694 0.000013715 -0.016160664 18 1 -0.002236222 -0.001783172 0.002887982 19 1 -0.002234625 0.001780881 0.002887396 ------------------------------------------------------------------- Cartesian Forces: Max 0.053213913 RMS 0.013241263 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 = 0.000003776 at pt 67 Maximum DWI gradient std dev = 0.002683670 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.19749 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724948 -0.708832 -0.637116 2 6 0 0.725051 0.709203 -0.636807 3 6 0 1.830208 1.408223 -0.098467 4 6 0 2.904537 0.705961 0.424321 5 6 0 2.904416 -0.706377 0.424043 6 6 0 1.829976 -1.408251 -0.099041 7 6 0 -0.573682 -1.322177 -0.889208 8 6 0 -0.573485 1.322836 -0.888600 9 1 0 1.820422 2.496529 -0.085081 10 1 0 3.754918 1.237071 0.849838 11 1 0 3.754699 -1.237801 0.849363 12 1 0 1.820007 -2.496560 -0.086086 13 1 0 -1.021747 -1.164938 -1.874892 14 1 0 -1.021654 1.166085 -1.874304 15 16 0 -1.689944 -0.000022 0.265755 16 8 0 -3.057183 0.000127 -0.188340 17 8 0 -1.385430 -0.000582 1.677406 18 1 0 -0.670253 2.374534 -0.627120 19 1 0 -0.670555 -2.374006 -0.628262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418035 0.000000 3 C 2.448196 1.414146 0.000000 4 C 2.806937 2.424079 1.385880 0.000000 5 C 2.424076 2.806938 2.428678 1.412338 0.000000 6 C 1.414142 2.448196 2.816474 2.428678 1.385880 7 C 1.458144 2.424236 3.722774 4.235175 3.768422 8 C 2.424221 1.458130 2.531668 3.768413 4.235155 9 H 3.432076 2.167665 1.088432 2.154282 3.419482 10 H 3.895932 3.415970 2.152460 1.089170 2.163711 11 H 3.415965 3.895933 3.406390 2.163712 1.089169 12 H 2.167663 3.432075 3.904817 3.419483 2.154282 13 H 2.188851 2.845447 4.232079 4.919589 4.572761 14 H 2.845446 2.188862 3.368285 4.572785 4.919607 15 S 2.673816 2.673915 3.808842 4.651108 4.651036 16 O 3.874086 3.874172 5.086984 6.034539 6.034470 17 O 3.211282 3.211465 3.934309 4.524737 4.524582 18 H 3.384351 2.172624 2.732314 4.082743 4.834793 19 H 2.172628 3.384371 4.565058 4.834812 4.082738 6 7 8 9 10 6 C 0.000000 7 C 2.531669 0.000000 8 C 3.722750 2.645013 0.000000 9 H 3.904816 4.578304 2.784599 0.000000 10 H 3.406391 5.320790 4.665254 2.490498 0.000000 11 H 2.152460 4.665258 5.320767 4.308113 2.474872 12 H 1.088432 2.784588 4.578277 4.993089 4.308113 13 H 3.368260 1.094102 2.713436 4.968671 6.000861 14 H 4.232086 2.713399 1.094092 3.612312 5.499239 15 S 3.808677 2.080402 2.080617 4.321865 5.614096 16 O 5.086829 2.899566 2.899772 5.480303 7.000898 17 O 3.933972 2.998842 2.999180 4.429381 5.351620 18 H 4.565028 3.707248 1.088028 2.551892 4.801809 19 H 2.732291 1.088036 3.707269 5.497465 5.899955 11 12 13 14 15 11 H 0.000000 12 H 2.490497 0.000000 13 H 5.499211 3.612286 0.000000 14 H 6.000881 4.968675 2.331023 0.000000 15 S 5.613986 4.321603 2.527032 2.527106 0.000000 16 O 7.000789 5.480045 2.888743 2.888825 1.440676 17 O 5.351383 4.428842 3.755904 3.756073 1.444122 18 H 5.899930 5.497425 3.769396 1.771807 2.734138 19 H 4.801793 2.551837 1.771798 3.769367 2.733902 16 17 18 19 16 O 0.000000 17 O 2.505149 0.000000 18 H 3.395257 3.385779 0.000000 19 H 3.395001 3.385305 4.748540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1621830 0.7184828 0.6681621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5612807277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000081 0.000000 0.000275 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.343082244046E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.12D-04 Max=3.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=9.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.68D-09 Max=7.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519629 0.000517916 0.008389957 2 6 0.001518818 -0.000523400 0.008390007 3 6 -0.002620141 -0.000221781 -0.004717739 4 6 0.001926041 -0.003258116 -0.001362660 5 6 0.001927414 0.003258316 -0.001361509 6 6 -0.002617974 0.000223239 -0.004718265 7 6 -0.028328332 0.021714265 0.029274528 8 6 -0.028338869 -0.021735570 0.029271392 9 1 -0.000043555 -0.000035861 -0.000113681 10 1 -0.000166896 0.000134553 0.000032686 11 1 -0.000166798 -0.000134474 0.000032578 12 1 -0.000043217 0.000035836 -0.000113900 13 1 0.001643795 -0.001568850 -0.000096293 14 1 0.001644515 0.001568735 -0.000096169 15 16 0.046513191 0.000008652 -0.053789695 16 8 0.010274499 0.000004636 0.002239392 17 8 -0.000047447 0.000014371 -0.017262154 18 1 -0.002298173 -0.001791369 0.003001087 19 1 -0.002296499 0.001788902 0.003000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.053789695 RMS 0.013252480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003291 at pt 67 Maximum DWI gradient std dev = 0.002294383 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.44166 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725389 -0.708689 -0.633325 2 6 0 0.725492 0.709058 -0.633015 3 6 0 1.829103 1.408179 -0.100511 4 6 0 2.905357 0.704608 0.423651 5 6 0 2.905237 -0.705024 0.423374 6 6 0 1.828873 -1.408206 -0.101085 7 6 0 -0.585923 -1.312732 -0.876254 8 6 0 -0.585730 1.313381 -0.875647 9 1 0 1.820257 2.496404 -0.085729 10 1 0 3.754075 1.237764 0.849940 11 1 0 3.753857 -1.238495 0.849464 12 1 0 1.819844 -2.496435 -0.086735 13 1 0 -1.014014 -1.172999 -1.874992 14 1 0 -1.013917 1.174144 -1.874403 15 16 0 -1.682311 -0.000020 0.256863 16 8 0 -3.053714 0.000129 -0.187692 17 8 0 -1.385345 -0.000577 1.671546 18 1 0 -0.682365 2.365201 -0.611124 19 1 0 -0.682657 -2.364686 -0.612269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417747 0.000000 3 C 2.446059 1.410776 0.000000 4 C 2.804793 2.422473 1.388554 0.000000 5 C 2.422470 2.804795 2.428610 1.409632 0.000000 6 C 1.410772 2.446059 2.816386 2.428611 1.388554 7 C 1.464043 2.422108 3.719877 4.236561 3.774458 8 C 2.422091 1.464029 2.537961 3.774450 4.236540 9 H 3.430921 2.166250 1.088361 2.155793 3.418407 10 H 3.893801 3.413356 2.153581 1.089174 2.162617 11 H 3.413352 3.893803 3.407640 2.162618 1.089174 12 H 2.166248 3.430921 3.904650 3.418408 2.155793 13 H 2.186972 2.847898 4.230199 4.916364 4.567495 14 H 2.847898 2.186982 3.359201 4.567519 4.916383 15 S 2.663018 2.663116 3.800101 4.644461 4.644389 16 O 3.870741 3.870826 5.082530 6.031630 6.031562 17 O 3.204536 3.204718 3.931597 4.523787 4.523635 18 H 3.380986 2.173787 2.735706 4.086573 4.833979 19 H 2.173790 3.381008 4.561288 4.833998 4.086565 6 7 8 9 10 6 C 0.000000 7 C 2.537959 0.000000 8 C 3.719851 2.626113 0.000000 9 H 3.904650 4.574292 2.795048 0.000000 10 H 3.407640 5.321687 4.670897 2.489839 0.000000 11 H 2.153581 4.670899 5.321663 4.308463 2.476259 12 H 1.088361 2.795033 4.574262 4.992839 4.308463 13 H 3.359177 1.095566 2.713707 4.969816 5.997641 14 H 4.230206 2.713675 1.095556 3.602814 5.491797 15 S 3.799937 2.051642 2.051851 4.314798 5.606972 16 O 5.082378 2.878839 2.879038 5.476987 6.996743 17 O 3.931264 2.975250 2.975578 4.427055 5.349968 18 H 4.561256 3.688737 1.088868 2.560542 4.804978 19 H 2.735680 1.088877 3.688759 5.492906 5.899177 11 12 13 14 15 11 H 0.000000 12 H 2.489837 0.000000 13 H 5.491770 3.602791 0.000000 14 H 5.997661 4.969820 2.347143 0.000000 15 S 5.606863 4.314538 2.523352 2.523431 0.000000 16 O 6.996635 5.476732 2.895442 2.895527 1.441657 17 O 5.349734 4.426522 3.753717 3.753889 1.445516 18 H 5.899152 5.492863 3.771765 1.767602 2.710639 19 H 4.804959 2.560480 1.767593 3.771741 2.710414 16 17 18 19 16 O 0.000000 17 O 2.498044 0.000000 18 H 3.375819 3.361796 0.000000 19 H 3.375578 3.361338 4.729887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1795480 0.7205091 0.6695045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9011304571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000112 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.402541936610E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.58D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.56D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.89D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.85D-09 Max=7.23D-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 0.000371410 0.000078758 0.008733659 2 6 0.000370288 -0.000084461 0.008734131 3 6 -0.002338022 0.000031057 -0.004500951 4 6 0.001772370 -0.002825453 -0.001678547 5 6 0.001773761 0.002825842 -0.001677533 6 6 -0.002335709 -0.000029816 -0.004501494 7 6 -0.026923118 0.020946241 0.029072312 8 6 -0.026934966 -0.020969394 0.029071146 9 1 -0.000020503 -0.000011624 -0.000132899 10 1 -0.000153184 0.000129752 0.000005429 11 1 -0.000153070 -0.000129654 0.000005325 12 1 -0.000020147 0.000011596 -0.000133120 13 1 0.001354451 -0.001511983 0.000235522 14 1 0.001355083 0.001511711 0.000235857 15 16 0.045292617 0.000010276 -0.053222573 16 8 0.010618295 0.000004911 0.001649551 17 8 0.000576629 0.000014849 -0.018034843 18 1 -0.002303954 -0.001753229 0.003069872 19 1 -0.002302230 0.001750621 0.003069157 ------------------------------------------------------------------- Cartesian Forces: Max 0.053222573 RMS 0.012991565 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= -0.0001360270 Current lowest Hessian eigenvalue = 0.0003955956 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002928 at pt 67 Maximum DWI gradient std dev = 0.002001628 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 2.68584 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725337 -0.708714 -0.629277 2 6 0 0.725439 0.709080 -0.628967 3 6 0 1.828092 1.408245 -0.102502 4 6 0 2.906124 0.703416 0.422814 5 6 0 2.906004 -0.703832 0.422537 6 6 0 1.827863 -1.408271 -0.103077 7 6 0 -0.597797 -1.303472 -0.863113 8 6 0 -0.597610 1.304110 -0.862506 9 1 0 1.820205 2.496401 -0.086512 10 1 0 3.753291 1.238442 0.849875 11 1 0 3.753074 -1.239171 0.849399 12 1 0 1.819794 -2.496433 -0.087519 13 1 0 -1.007611 -1.181004 -1.873354 14 1 0 -1.007511 1.182148 -1.872763 15 16 0 -1.674729 -0.000018 0.247880 16 8 0 -3.050060 0.000131 -0.187246 17 8 0 -1.385034 -0.000572 1.665297 18 1 0 -0.694736 2.355899 -0.594371 19 1 0 -0.695019 -2.355398 -0.595520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417793 0.000000 3 C 2.444396 1.407779 0.000000 4 C 2.803005 2.421087 1.391005 0.000000 5 C 2.421083 2.803006 2.428668 1.407247 0.000000 6 C 1.407775 2.444396 2.816516 2.428668 1.391005 7 C 1.469388 2.419946 3.717106 4.237767 3.780091 8 C 2.419927 1.469375 2.544108 3.780084 4.237745 9 H 3.430173 2.165014 1.088302 2.157181 3.417540 10 H 3.892019 3.411024 2.154587 1.089186 2.161698 11 H 3.411020 3.892020 3.408883 2.161699 1.089186 12 H 2.165012 3.430173 3.904715 3.417540 2.157181 13 H 2.184925 2.850330 4.228633 4.913324 4.562368 14 H 2.850330 2.184935 3.350461 4.562390 4.913342 15 S 2.651786 2.651883 3.791534 4.637848 4.637777 16 O 3.866714 3.866797 5.078025 6.028508 6.028441 17 O 3.196904 3.197084 3.928620 4.522543 4.522393 18 H 3.377821 2.174881 2.739461 4.090423 4.833362 19 H 2.174885 3.377846 4.557869 4.833382 4.090414 6 7 8 9 10 6 C 0.000000 7 C 2.544104 0.000000 8 C 3.717078 2.607582 0.000000 9 H 3.904715 4.570435 2.805273 0.000000 10 H 3.408883 5.322370 4.676207 2.489197 0.000000 11 H 2.154586 4.676207 5.322345 4.308876 2.477613 12 H 1.088302 2.805253 4.570402 4.992833 4.308875 13 H 3.350440 1.097057 2.713984 4.971182 5.994655 14 H 4.228641 2.713957 1.097047 3.593596 5.484630 15 S 3.791371 2.023136 2.023337 4.307956 5.599963 16 O 5.077874 2.858281 2.858470 5.473663 6.992469 17 O 3.928291 2.951296 2.951613 4.424620 5.348126 18 H 4.557834 3.670506 1.089765 2.569551 4.808275 19 H 2.739431 1.089774 3.670528 5.488661 5.898502 11 12 13 14 15 11 H 0.000000 12 H 2.489195 0.000000 13 H 5.484605 3.593575 0.000000 14 H 5.994674 4.971187 2.363151 0.000000 15 S 5.599854 4.307698 2.517818 2.517900 0.000000 16 O 6.992362 5.473413 2.899937 2.900023 1.442522 17 O 5.347894 4.424093 3.749389 3.749562 1.446718 18 H 5.898476 5.488613 3.774039 1.763464 2.687027 19 H 4.808252 2.569483 1.763456 3.774021 2.686814 16 17 18 19 16 O 0.000000 17 O 2.490829 0.000000 18 H 3.356031 3.336999 0.000000 19 H 3.355804 3.336558 4.711297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1972375 0.7226179 0.6708451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2532893501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000141 0.000000 0.000373 Rot= 1.000000 0.000000 -0.000013 0.000000 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) = -0.460196559657E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.74D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.68D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.74D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.79D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.03D-09 Max=7.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675147 -0.000219155 0.009000138 2 6 -0.000676654 0.000213196 0.009001052 3 6 -0.002068884 0.000261196 -0.004213139 4 6 0.001583604 -0.002378933 -0.001998579 5 6 0.001585010 0.002379542 -0.001997693 6 6 -0.002066372 -0.000260221 -0.004213709 7 6 -0.025058008 0.019596628 0.028334302 8 6 -0.025070991 -0.019621268 0.028335373 9 1 -0.000000108 0.000010675 -0.000155797 10 1 -0.000135070 0.000120611 -0.000029760 11 1 -0.000134935 -0.000120490 -0.000029850 12 1 0.000000267 -0.000010701 -0.000156019 13 1 0.001058178 -0.001453093 0.000521789 14 1 0.001058666 0.001452648 0.000522355 15 16 0.043137532 0.000011754 -0.051596996 16 8 0.010718093 0.000005180 0.000942062 17 8 0.001252239 0.000015145 -0.018458389 18 1 -0.002254581 -0.001671788 0.003096826 19 1 -0.002252840 0.001669075 0.003096033 ------------------------------------------------------------------- Cartesian Forces: Max 0.051596996 RMS 0.012485735 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 = 0.000002664 at pt 67 Maximum DWI gradient std dev = 0.001791082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 2.93001 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724809 -0.708856 -0.624915 2 6 0 0.724910 0.709219 -0.624605 3 6 0 1.827154 1.408417 -0.104442 4 6 0 2.906834 0.702376 0.421782 5 6 0 2.906715 -0.702792 0.421505 6 6 0 1.826926 -1.408443 -0.105017 7 6 0 -0.609286 -1.294516 -0.849782 8 6 0 -0.609106 1.295142 -0.849174 9 1 0 1.820256 2.496516 -0.087474 10 1 0 3.752583 1.239091 0.849584 11 1 0 3.752366 -1.239820 0.849107 12 1 0 1.819847 -2.496548 -0.088482 13 1 0 -1.002519 -1.189109 -1.870110 14 1 0 -1.002417 1.190250 -1.869514 15 16 0 -1.667227 -0.000016 0.238823 16 8 0 -3.046229 0.000133 -0.187051 17 8 0 -1.384458 -0.000567 1.658644 18 1 0 -0.707299 2.346705 -0.576732 19 1 0 -0.707572 -2.346221 -0.577886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418075 0.000000 3 C 2.443134 1.405130 0.000000 4 C 2.801496 2.419868 1.393238 0.000000 5 C 2.419865 2.801499 2.428842 1.405168 0.000000 6 C 1.405126 2.443134 2.816860 2.428842 1.393238 7 C 1.474236 2.417796 3.714515 4.238815 3.785310 8 C 2.417774 1.474224 2.550063 3.785305 4.238792 9 H 3.429760 2.163960 1.088253 2.158455 3.416873 10 H 3.890509 3.408929 2.155484 1.089206 2.160938 11 H 3.408925 3.890511 3.410111 2.160939 1.089206 12 H 2.163957 3.429760 3.905004 3.416873 2.158455 13 H 2.182845 2.852883 4.227502 4.910552 4.557424 14 H 2.852883 2.182854 3.342088 4.557445 4.910569 15 S 2.640139 2.640235 3.783149 4.631291 4.631221 16 O 3.862009 3.862091 5.073456 6.025179 6.025112 17 O 3.188310 3.188487 3.925323 4.520966 4.520817 18 H 3.374865 2.175977 2.743519 4.094241 4.832909 19 H 2.175980 3.374893 4.554810 4.832929 4.094229 6 7 8 9 10 6 C 0.000000 7 C 2.550056 0.000000 8 C 3.714484 2.589658 0.000000 9 H 3.905004 4.566805 2.815188 0.000000 10 H 3.410110 5.322866 4.681159 2.488590 0.000000 11 H 2.155483 4.681157 5.322841 4.309343 2.478911 12 H 1.088253 2.815164 4.566769 4.993064 4.309342 13 H 3.342068 1.098549 2.714514 4.972895 5.991985 14 H 4.227510 2.714492 1.098540 3.584618 5.477765 15 S 3.782988 1.995002 1.995193 4.301358 5.593099 16 O 5.073308 2.837960 2.838138 5.470331 6.988095 17 O 3.924997 2.927012 2.927317 4.422051 5.346074 18 H 4.554772 3.652760 1.090712 2.578828 4.811625 19 H 2.743486 1.090721 3.652782 5.484753 5.897890 11 12 13 14 15 11 H 0.000000 12 H 2.488588 0.000000 13 H 5.477741 3.584598 0.000000 14 H 5.992004 4.972899 2.379359 0.000000 15 S 5.592991 4.301103 2.510652 2.510735 0.000000 16 O 6.987990 5.470084 2.902366 2.902452 1.443265 17 O 5.345845 4.421531 3.743075 3.743247 1.447705 18 H 5.897864 5.484702 3.776501 1.759480 2.663399 19 H 4.811599 2.578752 1.759473 3.776488 2.663199 16 17 18 19 16 O 0.000000 17 O 2.483560 0.000000 18 H 3.335993 3.311364 0.000000 19 H 3.335782 3.310941 4.692926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2152096 0.7248128 0.6721788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6168019892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000169 0.000000 0.000419 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.515068913701E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.89D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.96D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.83D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.82D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.60D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.50D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.38D-09 Max=7.73D-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 -0.001583998 -0.000401120 0.009189580 2 6 -0.001585944 0.000394871 0.009190957 3 6 -0.001826897 0.000457725 -0.003871451 4 6 0.001373197 -0.001944949 -0.002314738 5 6 0.001374662 0.001945784 -0.002313947 6 6 -0.001824133 -0.000457019 -0.003872053 7 6 -0.022813639 0.017711521 0.027098522 8 6 -0.022827490 -0.017737195 0.027102004 9 1 0.000016865 0.000029917 -0.000181436 10 1 -0.000113081 0.000107925 -0.000072480 11 1 -0.000112933 -0.000107770 -0.000072555 12 1 0.000017263 -0.000029952 -0.000181655 13 1 0.000776123 -0.001402758 0.000751442 14 1 0.000776429 0.001402148 0.000752258 15 16 0.040127620 0.000012920 -0.048988936 16 8 0.010568828 0.000005458 0.000131591 17 8 0.001958831 0.000015277 -0.018513574 18 1 -0.002151715 -0.001550430 0.003083666 19 1 -0.002149987 0.001547648 0.003082808 ------------------------------------------------------------------- Cartesian Forces: Max 0.048988936 RMS 0.011757793 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 = 0.000002478 at pt 29 Maximum DWI gradient std dev = 0.001654584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.17419 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723812 -0.709081 -0.620166 2 6 0 0.723912 0.709441 -0.619855 3 6 0 1.826267 1.408692 -0.106333 4 6 0 2.907483 0.701478 0.420516 5 6 0 2.907365 -0.701894 0.420240 6 6 0 1.826040 -1.408718 -0.106908 7 6 0 -0.620360 -1.286011 -0.836256 8 6 0 -0.620187 1.286625 -0.835646 9 1 0 1.820403 2.496746 -0.088666 10 1 0 3.751969 1.239700 0.848988 11 1 0 3.751753 -1.240428 0.848511 12 1 0 1.819997 -2.496778 -0.089676 13 1 0 -0.998682 -1.197539 -1.865376 14 1 0 -0.998579 1.198676 -1.864776 15 16 0 -1.659846 -0.000013 0.229709 16 8 0 -3.042230 0.000135 -0.187172 17 8 0 -1.383565 -0.000561 1.651568 18 1 0 -0.719971 2.337713 -0.558036 19 1 0 -0.720233 -2.337246 -0.559195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418521 0.000000 3 C 2.442211 1.402798 0.000000 4 C 2.800199 2.418764 1.395260 0.000000 5 C 2.418760 2.800201 2.429121 1.403372 0.000000 6 C 1.402794 2.442211 2.817411 2.429120 1.395260 7 C 1.478629 2.415725 3.712169 4.239725 3.790095 8 C 2.415700 1.478618 2.555765 3.790092 4.239702 9 H 3.429625 2.163080 1.088212 2.159628 3.416397 10 H 3.889202 3.407022 2.156276 1.089232 2.160317 11 H 3.407017 3.889204 3.411314 2.160317 1.089232 12 H 2.163077 3.429625 3.905511 3.416397 2.159628 13 H 2.180854 2.855735 4.226939 4.908125 4.552681 14 H 2.855735 2.180861 3.334064 4.552701 4.908142 15 S 2.628097 2.628191 3.774965 4.624824 4.624755 16 O 3.856624 3.856703 5.068810 6.021649 6.021584 17 O 3.178650 3.178825 3.921636 4.519009 4.518862 18 H 3.372139 2.177129 2.747806 4.097957 4.832577 19 H 2.177133 3.372170 4.552120 4.832598 4.097943 6 7 8 9 10 6 C 0.000000 7 C 2.555754 0.000000 8 C 3.712137 2.572636 0.000000 9 H 3.905510 4.563493 2.824686 0.000000 10 H 3.411313 5.323206 4.685717 2.488032 0.000000 11 H 2.156274 4.685711 5.323180 4.309859 2.480128 12 H 1.088213 2.824655 4.563453 4.993524 4.309858 13 H 3.334045 1.100020 2.715635 4.975106 5.989707 14 H 4.226946 2.715617 1.100011 3.575781 5.471188 15 S 3.774806 1.967385 1.967564 4.295032 5.586424 16 O 5.068665 2.817967 2.818132 5.466989 6.983644 17 O 3.921315 2.902436 2.902727 4.419318 5.343790 18 H 4.552080 3.635754 1.091701 2.588262 4.814934 19 H 2.747769 1.091710 3.635776 5.481214 5.897297 11 12 13 14 15 11 H 0.000000 12 H 2.488030 0.000000 13 H 5.471166 3.575763 0.000000 14 H 5.989725 4.975110 2.396215 0.000000 15 S 5.586318 4.294781 2.502117 2.502199 0.000000 16 O 6.983541 5.466747 2.902910 2.902993 1.443875 17 O 5.343563 4.418805 3.734942 3.735111 1.448452 18 H 5.897269 5.481158 3.779528 1.755733 2.639863 19 H 4.814905 2.588178 1.755726 3.779518 2.639677 16 17 18 19 16 O 0.000000 17 O 2.476315 0.000000 18 H 3.315826 3.284849 0.000000 19 H 3.315632 3.284445 4.674959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2334049 0.7270983 0.6734987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9903756041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000193 0.000000 0.000463 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.566284206939E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.62D-04 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.35D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.55D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.13D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.94D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002333965 -0.000495019 0.009295371 2 6 -0.002336381 0.000488439 0.009297229 3 6 -0.001618670 0.000613725 -0.003487762 4 6 0.001154389 -0.001541839 -0.002618994 5 6 0.001155917 0.001542921 -0.002618270 6 6 -0.001615598 -0.000613326 -0.003488416 7 6 -0.020255725 0.015344108 0.025400114 8 6 -0.020270127 -0.015370262 0.025406042 9 1 0.000030167 0.000045520 -0.000208471 10 1 -0.000087517 0.000092480 -0.000122370 11 1 -0.000087349 -0.000092290 -0.000122415 12 1 0.000030592 -0.000045554 -0.000208685 13 1 0.000524944 -0.001368183 0.000919121 14 1 0.000525045 0.001367416 0.000920174 15 16 0.036337018 0.000013716 -0.045476701 16 8 0.010166419 0.000005724 -0.000765706 17 8 0.002673997 0.000015221 -0.018181597 18 1 -0.001997418 -0.001393077 0.003031133 19 1 -0.001995737 0.001390277 0.003030205 ------------------------------------------------------------------- Cartesian Forces: Max 0.045476701 RMS 0.010830197 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 = 0.000002322 at pt 29 Maximum DWI gradient std dev = 0.001592151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 3.41835 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722345 -0.709362 -0.614936 2 6 0 0.722443 0.709718 -0.614624 3 6 0 1.825403 1.409070 -0.108176 4 6 0 2.908072 0.700711 0.418965 5 6 0 2.907954 -0.701126 0.418689 6 6 0 1.825178 -1.409095 -0.108752 7 6 0 -0.630970 -1.278151 -0.822528 8 6 0 -0.630805 1.278750 -0.821913 9 1 0 1.820641 2.497089 -0.090153 10 1 0 3.751479 1.240256 0.847979 11 1 0 3.751265 -1.240983 0.847501 12 1 0 1.820237 -2.497121 -0.091164 13 1 0 -0.996006 -1.206607 -1.859254 14 1 0 -0.995904 1.207738 -1.858646 15 16 0 -1.652642 -0.000010 0.220562 16 8 0 -3.038078 0.000137 -0.187698 17 8 0 -1.382289 -0.000554 1.644048 18 1 0 -0.732640 2.329040 -0.538057 19 1 0 -0.732892 -2.328591 -0.539223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419081 0.000000 3 C 2.441577 1.400751 0.000000 4 C 2.799046 2.417718 1.397075 0.000000 5 C 2.417713 2.799049 2.429492 1.401838 0.000000 6 C 1.400747 2.441578 2.818165 2.429491 1.397075 7 C 1.482591 2.413830 3.710151 4.240520 3.794412 8 C 2.413802 1.482581 2.561125 3.794411 4.240498 9 H 3.429720 2.162360 1.088179 2.160712 3.416101 10 H 3.888032 3.405252 2.156965 1.089265 2.159813 11 H 3.405246 3.888034 3.412483 2.159814 1.089265 12 H 2.162357 3.429720 3.906231 3.416101 2.160712 13 H 2.179062 2.859104 4.227102 4.906116 4.548125 14 H 2.859102 2.179066 3.326327 4.548144 4.906131 15 S 2.615683 2.615775 3.767012 4.618494 4.618426 16 O 3.850545 3.850622 5.064076 6.017934 6.017871 17 O 3.167791 3.167962 3.917476 4.516613 4.516469 18 H 3.369685 2.178379 2.752223 4.101479 4.832308 19 H 2.178382 3.369719 4.549811 4.832330 4.101463 6 7 8 9 10 6 C 0.000000 7 C 2.561110 0.000000 8 C 3.710116 2.556901 0.000000 9 H 3.906231 4.560614 2.833621 0.000000 10 H 3.412482 5.323423 4.689823 2.487540 0.000000 11 H 2.156963 4.689814 5.323395 4.310416 2.481239 12 H 1.088179 2.833584 4.560570 4.994210 4.310415 13 H 3.326311 1.101441 2.717801 4.978010 5.987894 14 H 4.227109 2.717786 1.101433 3.566920 5.464844 15 S 3.766856 1.940488 1.940653 4.289026 5.580004 16 O 5.063934 2.798428 2.798578 5.463646 6.979155 17 O 3.917160 2.877626 2.877900 4.416382 5.341247 18 H 4.549769 3.619819 1.092728 2.597711 4.818078 19 H 2.752181 1.092737 3.619840 5.478082 5.896659 11 12 13 14 15 11 H 0.000000 12 H 2.487538 0.000000 13 H 5.464823 3.566903 0.000000 14 H 5.987911 4.978014 2.414345 0.000000 15 S 5.579899 4.288779 2.492525 2.492603 0.000000 16 O 6.979054 5.463409 2.901790 2.901869 1.444336 17 O 5.341023 4.415878 3.725172 3.725337 1.448932 18 H 5.896630 5.478022 3.783612 1.752308 2.616559 19 H 4.818045 2.597619 1.752302 3.783607 2.616391 16 17 18 19 16 O 0.000000 17 O 2.469196 0.000000 18 H 3.295691 3.257397 0.000000 19 H 3.295516 3.257014 4.657631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2517340 0.7294801 0.6747939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3720966629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000213 0.000000 0.000506 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613077193152E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.38D-04 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.85D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.32D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.53D-07 Max=9.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.00D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.50D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002912296 -0.000526618 0.009304765 2 6 -0.002915166 0.000519687 0.009307110 3 6 -0.001444999 0.000725089 -0.003070117 4 6 0.000941020 -0.001181745 -0.002902843 5 6 0.000942648 0.001183082 -0.002902150 6 6 -0.001441564 -0.000725008 -0.003070841 7 6 -0.017447813 0.012564715 0.023279963 8 6 -0.017462337 -0.012590667 0.023288206 9 1 0.000039889 0.000057056 -0.000235121 10 1 -0.000058375 0.000075102 -0.000178916 11 1 -0.000058189 -0.000074868 -0.000178928 12 1 0.000040348 -0.000057094 -0.000235330 13 1 0.000317377 -0.001353077 0.001023602 14 1 0.000317271 0.001352182 0.001024877 15 16 0.031849775 0.000013978 -0.041155153 16 8 0.009508360 0.000005977 -0.001730434 17 8 0.003371020 0.000014971 -0.017445233 18 1 -0.001794282 -0.001204696 0.002938765 19 1 -0.001792686 0.001201933 0.002937779 ------------------------------------------------------------------- Cartesian Forces: Max 0.041155153 RMS 0.009729941 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 = 0.000002164 at pt 29 Maximum DWI gradient std dev = 0.001612389 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 3.66249 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720388 -0.709685 -0.609104 2 6 0 0.720485 0.710036 -0.608790 3 6 0 1.824537 1.409549 -0.109970 4 6 0 2.908603 0.700064 0.417055 5 6 0 2.908487 -0.700477 0.416780 6 6 0 1.824314 -1.409574 -0.110546 7 6 0 -0.641032 -1.271193 -0.808595 8 6 0 -0.640877 1.271776 -0.807975 9 1 0 1.820968 2.497544 -0.092010 10 1 0 3.751164 1.240745 0.846399 11 1 0 3.750951 -1.241469 0.845921 12 1 0 1.820568 -2.497577 -0.093023 13 1 0 -0.994358 -1.216738 -1.851821 14 1 0 -0.994257 1.217863 -1.851203 15 16 0 -1.645700 -0.000007 0.211414 16 8 0 -3.033795 0.000140 -0.188756 17 8 0 -1.380539 -0.000547 1.636065 18 1 0 -0.745143 2.320846 -0.516508 19 1 0 -0.745383 -2.320417 -0.517681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419721 0.000000 3 C 2.441194 1.398953 0.000000 4 C 2.797977 2.416675 1.398686 0.000000 5 C 2.416671 2.797981 2.429943 1.400541 0.000000 6 C 1.398949 2.441195 2.819123 2.429942 1.398685 7 C 1.486121 2.412244 3.708569 4.241224 3.798203 8 C 2.412214 1.486113 2.566019 3.798205 4.241201 9 H 3.430012 2.161784 1.088150 2.161720 3.415978 10 H 3.886935 3.403563 2.157551 1.089303 2.159403 11 H 3.403557 3.886938 3.413604 2.159404 1.089303 12 H 2.161780 3.430012 3.907164 3.415978 2.161720 13 H 2.177568 2.863262 4.228190 4.904593 4.543707 14 H 2.863260 2.177571 3.318770 4.543724 4.904608 15 S 2.602934 2.603022 3.759345 4.612381 4.612315 16 O 3.843752 3.843825 5.059251 6.014066 6.014004 17 O 3.155559 3.155726 3.912738 4.513710 4.513568 18 H 3.367561 2.179745 2.756626 4.104672 4.832021 19 H 2.179748 3.367598 4.547896 4.832044 4.104654 6 7 8 9 10 6 C 0.000000 7 C 2.566000 0.000000 8 C 3.708532 2.542969 0.000000 9 H 3.907164 4.558325 2.841794 0.000000 10 H 3.413603 5.323554 4.693393 2.487129 0.000000 11 H 2.157549 4.693381 5.323525 4.311006 2.482214 12 H 1.088150 2.841749 4.558277 4.995121 4.311005 13 H 3.318755 1.102780 2.721629 4.981856 5.986618 14 H 4.228197 2.721617 1.102773 3.557785 5.458626 15 S 3.759193 1.914599 1.914747 4.283412 5.573940 16 O 5.059114 2.779532 2.779666 5.460321 6.974690 17 O 3.912428 2.852678 2.852935 4.413202 5.338422 18 H 4.547851 3.605398 1.093788 2.606980 4.820882 19 H 2.756581 1.093796 3.605418 5.475409 5.895890 11 12 13 14 15 11 H 0.000000 12 H 2.487127 0.000000 13 H 5.458606 3.557770 0.000000 14 H 5.986634 4.981860 2.434601 0.000000 15 S 5.573838 4.283171 2.482261 2.482332 0.000000 16 O 6.974591 5.460091 2.899289 2.899360 1.444625 17 O 5.338202 4.412708 3.713974 3.714132 1.449117 18 H 5.895860 5.475345 3.789415 1.749297 2.593690 19 H 4.820846 2.606880 1.749293 3.789412 2.593540 16 17 18 19 16 O 0.000000 17 O 2.462362 0.000000 18 H 3.275824 3.228957 0.000000 19 H 3.275668 3.228597 4.641263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700546 0.7319626 0.6760471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7588679693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000225 0.000000 0.000549 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.654827285572E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.39D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.01D-05 Max=1.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.12D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.04D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.09D-09 Max=7.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003309977 -0.000517107 0.009199180 2 6 -0.003313250 0.000509823 0.009201992 3 6 -0.001301688 0.000789324 -0.002624223 4 6 0.000748475 -0.000872128 -0.003156730 5 6 0.000750213 0.000873727 -0.003156039 6 6 -0.001297843 -0.000789588 -0.002625053 7 6 -0.014465841 0.009476350 0.020796357 8 6 -0.014479966 -0.009501284 0.020806571 9 1 0.000046293 0.000064182 -0.000258971 10 1 -0.000025431 0.000056681 -0.000241257 11 1 -0.000025220 -0.000056399 -0.000241227 12 1 0.000046793 -0.000064218 -0.000259174 13 1 0.000162567 -0.001357075 0.001067051 14 1 0.000162275 0.001356094 0.001068502 15 16 0.026781699 0.000013585 -0.036155906 16 8 0.008596535 0.000006189 -0.002736954 17 8 0.004015249 0.000014506 -0.016293178 18 1 -0.001546177 -0.000992437 0.002805046 19 1 -0.001544705 0.000989773 0.002804012 ------------------------------------------------------------------- Cartesian Forces: Max 0.036155906 RMS 0.008494986 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 = 0.000001972 at pt 33 Maximum DWI gradient std dev = 0.001730589 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 3.90660 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717913 -0.710039 -0.602521 2 6 0 0.718007 0.710386 -0.602204 3 6 0 1.823636 1.410129 -0.111700 4 6 0 2.909088 0.699523 0.414689 5 6 0 2.908973 -0.699936 0.414414 6 6 0 1.823417 -1.410155 -0.112276 7 6 0 -0.650412 -1.265493 -0.794474 8 6 0 -0.650266 1.266058 -0.793846 9 1 0 1.821387 2.498112 -0.094329 10 1 0 3.751103 1.241147 0.844021 11 1 0 3.750892 -1.241869 0.843544 12 1 0 1.820991 -2.498145 -0.095344 13 1 0 -0.993541 -1.228500 -1.843137 14 1 0 -0.993444 1.229616 -1.842506 15 16 0 -1.639154 -0.000003 0.202323 16 8 0 -3.029431 0.000144 -0.190525 17 8 0 -1.378200 -0.000540 1.627621 18 1 0 -0.757211 2.313355 -0.493052 19 1 0 -0.757439 -2.312948 -0.494235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420425 0.000000 3 C 2.441033 1.397373 0.000000 4 C 2.796932 2.415579 1.400090 0.000000 5 C 2.415574 2.796936 2.430458 1.399459 0.000000 6 C 1.397369 2.441035 2.820284 2.430456 1.400088 7 C 1.489191 2.411148 3.707566 4.241863 3.801380 8 C 2.411116 1.489184 2.570267 3.801384 4.241840 9 H 3.430474 2.161331 1.088124 2.162664 3.416017 10 H 3.885853 3.401903 2.158028 1.089345 2.159062 11 H 3.401897 3.885856 3.414659 2.159063 1.089345 12 H 2.161326 3.430474 3.908310 3.416017 2.162664 13 H 2.176467 2.868552 4.230452 4.903627 4.539332 14 H 2.868548 2.176468 3.311226 4.539348 4.903643 15 S 2.589921 2.590005 3.752066 4.606619 4.606554 16 O 3.836234 3.836303 5.054358 6.010110 6.010050 17 O 3.141753 3.141914 3.907298 4.510225 4.510086 18 H 3.365841 2.181214 2.760800 4.107334 4.831596 19 H 2.181217 3.365880 4.546382 4.831619 4.107314 6 7 8 9 10 6 C 0.000000 7 C 2.570243 0.000000 8 C 3.707527 2.531550 0.000000 9 H 3.908309 4.556832 2.848921 0.000000 10 H 3.414657 5.323649 4.696305 2.486819 0.000000 11 H 2.158026 4.696290 5.323620 4.311619 2.483016 12 H 1.088125 2.848868 4.556780 4.996258 4.311617 13 H 3.311213 1.103992 2.727941 4.986962 5.985952 14 H 4.230459 2.727931 1.103987 3.548024 5.452365 15 S 3.751919 1.890153 1.890281 4.278309 5.568402 16 O 5.054225 2.761579 2.761695 5.457063 6.970367 17 O 3.906995 2.827778 2.828013 4.409731 5.335313 18 H 4.546334 3.593106 1.094872 2.615776 4.823100 19 H 2.760751 1.094880 3.593123 5.473260 5.894868 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 5.452346 3.548010 0.000000 14 H 5.985969 4.986965 2.458116 0.000000 15 S 5.568302 4.278075 2.471826 2.471888 0.000000 16 O 6.970270 5.456840 2.895779 2.895840 1.444715 17 O 5.335097 4.409248 3.701622 3.701770 1.448990 18 H 5.894836 5.473192 3.797804 1.746803 2.571574 19 H 4.823061 2.615667 1.746800 3.797801 2.571444 16 17 18 19 16 O 0.000000 17 O 2.456058 0.000000 18 H 3.256601 3.199530 0.000000 19 H 3.256467 3.199195 4.626303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2881312 0.7345443 0.6772296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1453732462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000225 0.000000 0.000591 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691126832058E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.25D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.64D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.62D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.68D-09 Max=7.54D-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 -0.003519178 -0.000482297 0.008955052 2 6 -0.003522748 0.000474705 0.008958279 3 6 -0.001180033 0.000804915 -0.002155720 4 6 0.000595094 -0.000616878 -0.003369273 5 6 0.000596967 0.000618732 -0.003368559 6 6 -0.001175766 -0.000805524 -0.002156692 7 6 -0.011415818 0.006238027 0.018041772 8 6 -0.011428911 -0.006261024 0.018053361 9 1 0.000049668 0.000066591 -0.000276722 10 1 0.000011562 0.000038232 -0.000307801 11 1 0.000011792 -0.000037893 -0.000307728 12 1 0.000050219 -0.000066632 -0.000276923 13 1 0.000065651 -0.001374649 0.001055072 14 1 0.000065219 0.001373646 0.001056645 15 16 0.021311929 0.000012393 -0.030675757 16 8 0.007444970 0.000006338 -0.003748059 17 8 0.004558650 0.000013808 -0.014731812 18 1 -0.001260285 -0.000767098 0.002627963 19 1 -0.001258983 0.000764606 0.002626902 ------------------------------------------------------------------- Cartesian Forces: Max 0.030675757 RMS 0.007182746 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 = 0.000001720 at pt 33 Maximum DWI gradient std dev = 0.001966055 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 4.15064 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714891 -0.710421 -0.595027 2 6 0 0.714982 0.710761 -0.594708 3 6 0 1.822675 1.410808 -0.113333 4 6 0 2.909555 0.699079 0.411735 5 6 0 2.909442 -0.699490 0.411460 6 6 0 1.822459 -1.410835 -0.113911 7 6 0 -0.658895 -1.261512 -0.780229 8 6 0 -0.658759 1.262059 -0.779591 9 1 0 1.821903 2.498788 -0.097197 10 1 0 3.751430 1.241439 0.840525 11 1 0 3.751221 -1.242157 0.840049 12 1 0 1.821513 -2.498821 -0.098214 13 1 0 -0.993265 -1.242591 -1.833274 14 1 0 -0.993172 1.243698 -1.832627 15 16 0 -1.633213 0.000000 0.193392 16 8 0 -3.025088 0.000148 -0.193251 17 8 0 -1.375139 -0.000531 1.618776 18 1 0 -0.768407 2.306878 -0.467375 19 1 0 -0.768623 -2.306495 -0.468568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421181 0.000000 3 C 2.441071 1.395984 0.000000 4 C 2.795856 2.414377 1.401272 0.000000 5 C 2.414371 2.795860 2.431014 1.398570 0.000000 6 C 1.395980 2.441073 2.821643 2.431012 1.401270 7 C 1.491740 2.410771 3.707322 4.242467 3.803816 8 C 2.410737 1.491736 2.573624 3.803823 4.242445 9 H 3.431083 2.160980 1.088100 2.163550 3.416205 10 H 3.884731 3.400225 2.158385 1.089389 2.158760 11 H 3.400219 3.884735 3.415619 2.158762 1.089389 12 H 2.160975 3.431084 3.909659 3.416204 2.163550 13 H 2.175835 2.875367 4.234176 4.903280 4.534855 14 H 2.875363 2.175835 3.303467 4.534870 4.903295 15 S 2.576800 2.576878 3.745346 4.601427 4.601364 16 O 3.828025 3.828088 5.049470 6.006205 6.006148 17 O 3.126195 3.126349 3.901038 4.506108 4.505973 18 H 3.364604 2.182715 2.764415 4.109167 4.830856 19 H 2.182719 3.364644 4.545257 4.830881 4.109145 6 7 8 9 10 6 C 0.000000 7 C 2.573595 0.000000 8 C 3.707281 2.523571 0.000000 9 H 3.909658 4.556396 2.854618 0.000000 10 H 3.415616 5.323774 4.698401 2.486629 0.000000 11 H 2.158383 4.698383 5.323745 4.312235 2.483596 12 H 1.088100 2.854558 4.556341 4.997610 4.312233 13 H 3.303455 1.105018 2.737775 4.993701 5.985962 14 H 4.234183 2.737765 1.105014 3.537177 5.445824 15 S 3.745205 1.867793 1.867899 4.273898 5.563662 16 O 5.049344 2.745032 2.745127 5.453966 6.966397 17 O 3.900743 2.803267 2.803480 4.405932 5.331967 18 H 4.545207 3.583752 1.095969 2.623655 4.824385 19 H 2.764362 1.095976 3.583767 5.471699 5.893424 11 12 13 14 15 11 H 0.000000 12 H 2.486627 0.000000 13 H 5.445806 3.537164 0.000000 14 H 5.985979 4.993705 2.486289 0.000000 15 S 5.563565 4.273673 2.461898 2.461949 0.000000 16 O 6.966304 5.453753 2.891778 2.891825 1.444579 17 O 5.331756 4.405462 3.688522 3.688657 1.448559 18 H 5.893390 5.471628 3.809852 1.744931 2.550723 19 H 4.824343 2.623539 1.744929 3.809849 2.550614 16 17 18 19 16 O 0.000000 17 O 2.450668 0.000000 18 H 3.238635 3.169272 0.000000 19 H 3.238523 3.168965 4.613373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3055784 0.7372051 0.6782944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5224272759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000207 0.000000 0.000630 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721883434476E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.59D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.10D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.48D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.31D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533908 -0.000432340 0.008547654 2 6 -0.003537614 0.000424551 0.008551164 3 6 -0.001066752 0.000771554 -0.001673542 4 6 0.000502846 -0.000416754 -0.003527125 5 6 0.000504857 0.000418849 -0.003526397 6 6 -0.001062101 -0.000772503 -0.001674700 7 6 -0.008453467 0.003091325 0.015164106 8 6 -0.008464849 -0.003111461 0.015176227 9 1 0.000050183 0.000064078 -0.000283930 10 1 0.000052427 0.000020976 -0.000375535 11 1 0.000052678 -0.000020580 -0.000375421 12 1 0.000050789 -0.000064124 -0.000284137 13 1 0.000026120 -0.001393424 0.000997579 14 1 0.000025614 0.001392481 0.000999198 15 16 0.015724523 0.000010382 -0.025011514 16 8 0.006095297 0.000006376 -0.004707278 17 8 0.004933650 0.000012866 -0.012809184 18 1 -0.000950692 -0.000545200 0.002406948 19 1 -0.000949602 0.000542947 0.002405889 ------------------------------------------------------------------- Cartesian Forces: Max 0.025011514 RMS 0.005878676 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 = 0.000001369 at pt 33 Maximum DWI gradient std dev = 0.002331803 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 = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 4.39457 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711331 -0.710822 -0.586515 2 6 0 0.711418 0.711154 -0.586193 3 6 0 1.821639 1.411569 -0.114801 4 6 0 2.910067 0.698722 0.408048 5 6 0 2.909956 -0.699131 0.407774 6 6 0 1.821428 -1.411597 -0.115381 7 6 0 -0.666186 -1.259768 -0.766013 8 6 0 -0.666061 1.260296 -0.765362 9 1 0 1.822516 2.499552 -0.100644 10 1 0 3.752348 1.241596 0.835501 11 1 0 3.752142 -1.242309 0.835026 12 1 0 1.822134 -2.499586 -0.101663 13 1 0 -0.993115 -1.259706 -1.822366 14 1 0 -0.993029 1.260803 -1.821700 15 16 0 -1.628179 0.000004 0.184802 16 8 0 -3.020951 0.000152 -0.197232 17 8 0 -1.371257 -0.000522 1.609713 18 1 0 -0.778079 2.301790 -0.439370 19 1 0 -0.778284 -2.301434 -0.440577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421975 0.000000 3 C 2.441279 1.394770 0.000000 4 C 2.794711 2.413032 1.402212 0.000000 5 C 2.413027 2.794717 2.431578 1.397853 0.000000 6 C 1.394765 2.441282 2.823166 2.431575 1.402209 7 C 1.493691 2.411361 3.708017 4.243075 3.805375 8 C 2.411327 1.493689 2.575804 3.805384 4.243053 9 H 3.431807 2.160709 1.088075 2.164375 3.416516 10 H 3.883536 3.398505 2.158611 1.089433 2.158471 11 H 3.398499 3.883540 3.416443 2.158473 1.089433 12 H 2.160704 3.431808 3.911177 3.416515 2.164375 13 H 2.175715 2.884068 4.239614 4.903572 4.530092 14 H 2.884064 2.175714 3.295237 4.530106 4.903589 15 S 2.563886 2.563959 3.739455 4.597143 4.597083 16 O 3.819287 3.819345 5.044757 6.002611 6.002556 17 O 3.108877 3.109022 3.893910 4.501408 4.501277 18 H 3.363901 2.184098 2.767015 4.109789 4.829574 19 H 2.184101 3.363941 4.544460 4.829599 4.109767 6 7 8 9 10 6 C 0.000000 7 C 2.575771 0.000000 8 C 3.707976 2.520064 0.000000 9 H 3.911176 4.557284 2.858430 0.000000 10 H 3.416440 5.324012 4.699516 2.486578 0.000000 11 H 2.158608 4.699495 5.323983 4.312825 2.483905 12 H 1.088076 2.858364 4.557227 4.999137 4.312823 13 H 3.295227 1.105786 2.752205 5.002412 5.986667 14 H 4.239624 2.752195 1.105784 3.524745 5.438721 15 S 3.739320 1.848379 1.848464 4.270424 5.560129 16 O 5.044638 2.730537 2.730612 5.451192 6.963138 17 O 3.893625 2.779731 2.779918 4.401803 5.328563 18 H 4.544409 3.578256 1.097055 2.630008 4.824321 19 H 2.766959 1.097061 3.578267 5.470756 5.891354 11 12 13 14 15 11 H 0.000000 12 H 2.486577 0.000000 13 H 5.438704 3.524734 0.000000 14 H 5.986686 5.002418 2.520509 0.000000 15 S 5.560036 4.270208 2.453344 2.453381 0.000000 16 O 6.963050 5.450991 2.887979 2.888011 1.444217 17 O 5.328358 4.401350 3.675283 3.675404 1.447889 18 H 5.891318 5.470683 3.826640 1.743759 2.531893 19 H 4.824279 2.629886 1.743758 3.826637 2.531805 16 17 18 19 16 O 0.000000 17 O 2.446741 0.000000 18 H 3.222831 3.138669 0.000000 19 H 3.222743 3.138392 4.603224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3218230 0.7398858 0.6791703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8753915897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000162 0.000000 0.000659 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747424420124E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.22D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=6.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.10D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.09D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.97D-09 Max=6.84D-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 -0.003356644 -0.000372723 0.007962746 2 6 -0.003360256 0.000364927 0.007966335 3 6 -0.000945052 0.000692192 -0.001194921 4 6 0.000494939 -0.000269340 -0.003616899 5 6 0.000497062 0.000271636 -0.003616189 6 6 -0.000940130 -0.000693430 -0.001196301 7 6 -0.005790754 0.000364807 0.012379285 8 6 -0.005799856 -0.000381377 0.012390948 9 1 0.000047825 0.000056770 -0.000275344 10 1 0.000095797 0.000006357 -0.000439211 11 1 0.000096062 -0.000005907 -0.000439068 12 1 0.000048483 -0.000056825 -0.000275565 13 1 0.000034736 -0.001393491 0.000909704 14 1 0.000034237 0.001392690 0.000911284 15 16 0.010435734 0.000007731 -0.019575582 16 8 0.004639840 0.000006251 -0.005533014 17 8 0.005052817 0.000011692 -0.010651296 18 1 -0.000642841 -0.000349474 0.002147055 19 1 -0.000641999 0.000347513 0.002146035 ------------------------------------------------------------------- Cartesian Forces: Max 0.019575582 RMS 0.004694056 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 = 0.000000919 at pt 33 Maximum DWI gradient std dev = 0.002819025 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.63835 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707341 -0.711227 -0.577038 2 6 0 0.707424 0.711549 -0.576711 3 6 0 1.820553 1.412371 -0.116000 4 6 0 2.910742 0.698442 0.403516 5 6 0 2.910633 -0.698848 0.403243 6 6 0 1.820348 -1.412400 -0.116580 7 6 0 -0.671994 -1.260601 -0.752076 8 6 0 -0.671879 1.261110 -0.751411 9 1 0 1.823207 2.500356 -0.104543 10 1 0 3.754115 1.241604 0.828547 11 1 0 3.753913 -1.242310 0.828075 12 1 0 1.822835 -2.500391 -0.105566 13 1 0 -0.992593 -1.280165 -1.810661 14 1 0 -0.992513 1.281251 -1.809973 15 16 0 -1.624395 0.000007 0.176799 16 8 0 -3.017294 0.000158 -0.202727 17 8 0 -1.366599 -0.000511 1.600776 18 1 0 -0.785489 2.298387 -0.409419 19 1 0 -0.785682 -2.298058 -0.410641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422775 0.000000 3 C 2.441611 1.393723 0.000000 4 C 2.793497 2.411561 1.402891 0.000000 5 C 2.411555 2.793503 2.432105 1.397290 0.000000 6 C 1.393718 2.441614 2.824771 2.432101 1.402888 7 C 1.494997 2.413073 3.709738 4.243729 3.805988 8 C 2.413041 1.494996 2.576595 3.805998 4.243707 9 H 3.432589 2.160497 1.088048 2.165121 3.416906 10 H 3.882273 3.396768 2.158701 1.089475 2.158170 11 H 3.396762 3.882278 3.417088 2.158172 1.089475 12 H 2.160491 3.432590 3.912776 3.416904 2.165121 13 H 2.176072 2.894756 4.246812 4.904435 4.524872 14 H 2.894754 2.176070 3.286347 4.524886 4.904454 15 S 2.551689 2.551754 3.734725 4.594200 4.594143 16 O 3.810391 3.810441 5.040498 5.999728 5.999677 17 O 3.090181 3.090315 3.886064 4.496400 4.496273 18 H 3.363690 2.185139 2.768135 4.108869 4.827541 19 H 2.185141 3.363730 4.543848 4.827568 4.108847 6 7 8 9 10 6 C 0.000000 7 C 2.576561 0.000000 8 C 3.709698 2.521711 0.000000 9 H 3.912776 4.559618 2.860004 0.000000 10 H 3.417084 5.324457 4.699582 2.486668 0.000000 11 H 2.158699 4.699560 5.324427 4.313346 2.483915 12 H 1.088049 2.859935 4.559562 5.000747 4.313344 13 H 3.286340 1.106240 2.771812 5.013173 5.987985 14 H 4.246825 2.771803 1.106239 3.510411 5.430823 15 S 3.734598 1.832759 1.832823 4.268121 5.558301 16 O 5.040389 2.718773 2.718827 5.448952 6.961084 17 O 3.885791 2.757937 2.758099 4.397421 5.325495 18 H 4.543796 3.577246 1.098094 2.634205 4.822587 19 H 2.768078 1.098099 3.577255 5.470354 5.888510 11 12 13 14 15 11 H 0.000000 12 H 2.486667 0.000000 13 H 5.430808 3.510404 0.000000 14 H 5.988007 5.013183 2.561416 0.000000 15 S 5.558211 4.267917 2.447040 2.447064 0.000000 16 O 6.961000 5.448764 2.885150 2.885164 1.443678 17 O 5.325296 4.396987 3.662689 3.662794 1.447125 18 H 5.888472 5.470279 3.848689 1.743266 2.515943 19 H 4.822546 2.634079 1.743265 3.848683 2.515875 16 17 18 19 16 O 0.000000 17 O 2.444876 0.000000 18 H 3.210223 3.108619 0.000000 19 H 3.210158 3.108373 4.596445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3362195 0.7424688 0.6797688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1857059044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.000086 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768496763005E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.76D-06 Max=9.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.68D-09 Max=6.47D-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 -0.003012534 -0.000307054 0.007217862 2 6 -0.003015829 0.000299511 0.007221238 3 6 -0.000798844 0.000576727 -0.000748119 4 6 0.000586002 -0.000168349 -0.003631521 5 6 0.000588159 0.000170791 -0.003630921 6 6 -0.000793863 -0.000578178 -0.000749743 7 6 -0.003649072 -0.001606016 0.009934507 8 6 -0.003655666 0.001593196 0.009944817 9 1 0.000042649 0.000045757 -0.000246946 10 1 0.000138308 -0.000004282 -0.000491504 11 1 0.000138585 0.000004768 -0.000491351 12 1 0.000043344 -0.000045816 -0.000247190 13 1 0.000071470 -0.001352147 0.000810204 14 1 0.000071056 0.001351545 0.000811664 15 16 0.005929299 0.000004944 -0.014821787 16 8 0.003231745 0.000005912 -0.006129979 17 8 0.004830565 0.000010344 -0.008478258 18 1 -0.000372979 -0.000202859 0.001863985 19 1 -0.000372397 0.000201205 0.001863041 ------------------------------------------------------------------- Cartesian Forces: Max 0.014821787 RMS 0.003730339 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 = 0.000000456 at pt 33 Maximum DWI gradient std dev = 0.003420012 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 = 0.24368 NET REACTION COORDINATE UP TO THIS POINT = 4.88203 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703154 -0.711610 -0.566861 2 6 0 0.703232 0.711921 -0.566529 3 6 0 1.819494 1.413148 -0.116814 4 6 0 2.911762 0.698226 0.398107 5 6 0 2.911656 -0.698628 0.397835 6 6 0 1.819296 -1.413180 -0.117397 7 6 0 -0.676223 -1.263847 -0.738641 8 6 0 -0.676116 1.264339 -0.737962 9 1 0 1.823928 2.501128 -0.108534 10 1 0 3.756977 1.241480 0.819438 11 1 0 3.756781 -1.242177 0.818969 12 1 0 1.823569 -2.501164 -0.109562 13 1 0 -0.991292 -1.303506 -1.798468 14 1 0 -0.991219 1.304584 -1.797757 15 16 0 -1.622080 0.000009 0.169597 16 8 0 -3.014376 0.000165 -0.209830 17 8 0 -1.361475 -0.000500 1.592377 18 1 0 -0.790213 2.296624 -0.378423 19 1 0 -0.790399 -2.296322 -0.379661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423531 0.000000 3 C 2.441998 1.392840 0.000000 4 C 2.792265 2.410044 1.403320 0.000000 5 C 2.410039 2.792272 2.432546 1.396854 0.000000 6 C 1.392836 2.442001 2.826328 2.432542 1.403317 7 C 1.495712 2.415818 3.712354 4.244474 3.805776 8 C 2.415789 1.495713 2.576051 3.805786 4.244454 9 H 3.433348 2.160320 1.088021 2.165762 3.417309 10 H 3.881008 3.395099 2.158676 1.089511 2.157855 11 H 3.395094 3.881013 3.417532 2.157857 1.089511 12 H 2.160314 3.433349 3.914321 3.417307 2.165762 13 H 2.176774 2.907066 4.255430 4.905680 4.519140 14 H 2.907068 2.176772 3.276806 4.519153 4.905702 15 S 2.540765 2.540823 3.731411 4.592978 4.592924 16 O 3.801858 3.801900 5.037010 5.997998 5.997952 17 O 3.070941 3.071065 3.877925 4.491665 4.491544 18 H 3.363796 2.185646 2.767587 4.106397 4.824723 19 H 2.185648 3.363834 4.543214 4.824752 4.106378 6 7 8 9 10 6 C 0.000000 7 C 2.576017 0.000000 8 C 3.712316 2.528186 0.000000 9 H 3.914321 4.563203 2.859379 0.000000 10 H 3.417527 5.325180 4.698759 2.486871 0.000000 11 H 2.158673 4.698738 5.325151 4.313759 2.483657 12 H 1.088021 2.859310 4.563149 5.002293 4.313757 13 H 3.276802 1.106379 2.796040 5.025592 5.989695 14 H 4.255449 2.796031 1.106379 3.494316 5.422090 15 S 3.731292 1.821229 1.821275 4.267075 5.558579 16 O 5.036911 2.710042 2.710077 5.447409 6.960710 17 O 3.877667 2.738478 2.738616 4.392953 5.323392 18 H 4.543162 3.580462 1.099045 2.635981 4.819247 19 H 2.767531 1.099049 3.580467 5.470259 5.884939 11 12 13 14 15 11 H 0.000000 12 H 2.486871 0.000000 13 H 5.422078 3.494314 0.000000 14 H 5.989720 5.025610 2.608091 0.000000 15 S 5.558494 4.266883 2.443426 2.443438 0.000000 16 O 6.960632 5.447239 2.883783 2.883781 1.443071 17 O 5.323201 4.392542 3.651396 3.651486 1.446450 18 H 5.884897 5.470184 3.875294 1.743289 2.503352 19 H 4.819209 2.635856 1.743289 3.875287 2.503300 16 17 18 19 16 O 0.000000 17 O 2.445410 0.000000 18 H 3.201414 3.080126 0.000000 19 H 3.201370 3.079912 4.592946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3484217 0.7447983 0.6800165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4388691328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000012 0.000000 0.000656 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786041699581E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.75D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.56D-06 Max=9.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.23D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.45D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002557775 -0.000240819 0.006375703 2 6 -0.002560562 0.000233794 0.006378598 3 6 -0.000621022 0.000443210 -0.000365282 4 6 0.000767192 -0.000103831 -0.003578321 5 6 0.000769289 0.000106329 -0.003577924 6 6 -0.000616234 -0.000444739 -0.000367133 7 6 -0.002143278 -0.002663083 0.007993988 8 6 -0.002147576 0.002653561 0.008002431 9 1 0.000035427 0.000033349 -0.000199603 10 1 0.000175280 -0.000010399 -0.000525775 11 1 0.000175556 0.000010899 -0.000525645 12 1 0.000036126 -0.000033414 -0.000199874 13 1 0.000111156 -0.001256631 0.000715131 14 1 0.000110867 0.001256235 0.000716418 15 16 0.002541663 0.000002624 -0.011043496 16 8 0.002038372 0.000005355 -0.006432032 17 8 0.004232064 0.000008933 -0.006531345 18 1 -0.000173448 -0.000115135 0.001582493 19 1 -0.000173100 0.000113761 0.001581666 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043496 RMS 0.003016264 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 = 0.000000119 at pt 32 Maximum DWI gradient std dev = 0.004160926 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24373 NET REACTION COORDINATE UP TO THIS POINT = 5.12576 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699048 -0.711949 -0.556331 2 6 0 0.699122 0.712248 -0.555995 3 6 0 1.818579 1.413834 -0.117175 4 6 0 2.913347 0.698059 0.391845 5 6 0 2.913245 -0.698456 0.391573 6 6 0 1.818390 -1.413868 -0.117762 7 6 0 -0.679082 -1.268806 -0.725730 8 6 0 -0.678981 1.269284 -0.725038 9 1 0 1.824623 2.501799 -0.112113 10 1 0 3.761100 1.241272 0.808179 11 1 0 3.760909 -1.241958 0.807711 12 1 0 1.824278 -2.501837 -0.113147 13 1 0 -0.989086 -1.328595 -1.785997 14 1 0 -0.989018 1.329667 -1.785262 15 16 0 -1.621210 0.000010 0.163258 16 8 0 -3.012305 0.000171 -0.218434 17 8 0 -1.356442 -0.000489 1.584791 18 1 0 -0.792486 2.296035 -0.347343 19 1 0 -0.792667 -2.295758 -0.348598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424197 0.000000 3 C 2.442368 1.392110 0.000000 4 C 2.791107 2.408608 1.403550 0.000000 5 C 2.408604 2.791113 2.432877 1.396515 0.000000 6 C 1.392106 2.442372 2.827703 2.432872 1.403548 7 C 1.496004 2.419263 3.715536 4.245359 3.805060 8 C 2.419237 1.496006 2.574529 3.805069 4.245340 9 H 3.434010 2.160156 1.087993 2.166281 3.417665 10 H 3.879835 3.393603 2.158575 1.089541 2.157536 11 H 3.393599 3.879840 3.417791 2.157538 1.089541 12 H 2.160151 3.434011 3.915677 3.417663 2.166281 13 H 2.177643 2.920273 4.264841 4.907067 4.512990 14 H 2.920280 2.177641 3.266833 4.513001 4.907093 15 S 2.531461 2.531511 3.729570 4.593662 4.593612 16 O 3.794132 3.794166 5.034495 5.997737 5.997695 17 O 3.052150 3.052262 3.870111 4.488005 4.487890 18 H 3.363974 2.185592 2.765668 4.102820 4.821351 19 H 2.185594 3.364008 4.542382 4.821383 4.102806 6 7 8 9 10 6 C 0.000000 7 C 2.574497 0.000000 8 C 3.715502 2.538090 0.000000 9 H 3.915677 4.567552 2.857062 0.000000 10 H 3.417786 5.326217 4.697431 2.487128 0.000000 11 H 2.158572 4.697412 5.326188 4.314047 2.483231 12 H 1.087994 2.856998 4.567501 5.003636 4.314045 13 H 3.266833 1.106274 2.823256 5.038925 5.991513 14 H 4.264866 2.823249 1.106275 3.477053 5.412704 15 S 3.729460 1.813229 1.813263 4.267147 5.561107 16 O 5.034408 2.703994 2.704015 5.446588 6.962276 17 O 3.869869 2.721388 2.721505 4.388634 5.323001 18 H 4.542330 3.586660 1.099889 2.635704 4.814863 19 H 2.765616 1.099892 3.586664 5.470163 5.880944 11 12 13 14 15 11 H 0.000000 12 H 2.487129 0.000000 13 H 5.412696 3.477060 0.000000 14 H 5.991542 5.038951 2.658262 0.000000 15 S 5.561026 4.266970 2.442206 2.442209 0.000000 16 O 6.962205 5.446437 2.883798 2.883783 1.442510 17 O 5.322817 4.388248 3.641570 3.641645 1.445980 18 H 5.880898 5.470090 3.904653 1.743589 2.493838 19 H 4.814831 2.635585 1.743589 3.904647 2.493799 16 17 18 19 16 O 0.000000 17 O 2.448164 0.000000 18 H 3.196123 3.053721 0.000000 19 H 3.196096 3.053538 4.591793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586823 0.7467402 0.6798835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6324541414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000110 0.000000 0.000628 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.800863998649E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.85D-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 -0.002062463 -0.000181612 0.005522551 2 6 -0.002064667 0.000175301 0.005524830 3 6 -0.000418212 0.000311561 -0.000067080 4 6 0.001003073 -0.000064595 -0.003477931 5 6 0.001005021 0.000067058 -0.003477834 6 6 -0.000413848 -0.000313047 -0.000069084 7 6 -0.001208699 -0.002934033 0.006549281 8 6 -0.001211242 0.002927001 0.006555785 9 1 0.000027980 0.000022053 -0.000140638 10 1 0.000203137 -0.000012667 -0.000540000 11 1 0.000203404 0.000013154 -0.000539919 12 1 0.000028646 -0.000022120 -0.000140937 13 1 0.000136655 -0.001113991 0.000631644 14 1 0.000136491 0.001113750 0.000632735 15 16 0.000281147 0.000001136 -0.008229537 16 8 0.001153629 0.000004634 -0.006443038 17 8 0.003304609 0.000007560 -0.004937953 18 1 -0.000052417 -0.000076597 0.001323906 19 1 -0.000052246 0.000075455 0.001323221 ------------------------------------------------------------------- Cartesian Forces: Max 0.008229537 RMS 0.002498574 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 = 0.000000049 at pt 73 Maximum DWI gradient std dev = 0.004980982 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 5.36964 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695252 -0.712235 -0.545699 2 6 0 0.695322 0.712522 -0.545359 3 6 0 1.817937 1.414385 -0.117076 4 6 0 2.915715 0.697924 0.384738 5 6 0 2.915617 -0.698317 0.384466 6 6 0 1.817757 -1.414423 -0.117667 7 6 0 -0.680938 -1.274605 -0.713184 8 6 0 -0.680841 1.275070 -0.712480 9 1 0 1.825272 2.502329 -0.114817 10 1 0 3.766571 1.241039 0.794880 11 1 0 3.766387 -1.241714 0.794414 12 1 0 1.824943 -2.502369 -0.115858 13 1 0 -0.986102 -1.354143 -1.773301 14 1 0 -0.986038 1.355213 -1.772543 15 16 0 -1.621584 0.000011 0.157706 16 8 0 -3.011012 0.000178 -0.228353 17 8 0 -1.352182 -0.000479 1.578104 18 1 0 -0.793009 2.295981 -0.316815 19 1 0 -0.793186 -2.295729 -0.318086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424758 0.000000 3 C 2.442674 1.391511 0.000000 4 C 2.790111 2.407372 1.403656 0.000000 5 C 2.407368 2.790117 2.433095 1.396240 0.000000 6 C 1.391508 2.442678 2.828808 2.433091 1.403653 7 C 1.496065 2.423000 3.718923 4.246435 3.804228 8 C 2.422980 1.496066 2.572511 3.804234 4.246417 9 H 3.434535 2.159991 1.087971 2.166679 3.417933 10 H 3.878845 3.392366 2.158446 1.089563 2.157235 11 H 3.392362 3.878849 3.417914 2.157237 1.089563 12 H 2.159986 3.434536 3.916760 3.417931 2.166679 13 H 2.178532 2.933621 4.274397 4.908389 4.506604 14 H 2.933636 2.178532 3.256739 4.506613 4.908419 15 S 2.523847 2.523891 3.729111 4.596271 4.596224 16 O 3.787431 3.787458 5.033003 5.999069 5.999031 17 O 3.034654 3.034755 3.863306 4.486294 4.486185 18 H 3.364026 2.185108 2.762996 4.098852 4.817833 19 H 2.185110 3.364058 4.541290 4.817869 4.098845 6 7 8 9 10 6 C 0.000000 7 C 2.572482 0.000000 8 C 3.718893 2.549675 0.000000 9 H 3.916760 4.572129 2.853764 0.000000 10 H 3.417908 5.327576 4.696038 2.487377 0.000000 11 H 2.158444 4.696023 5.327548 4.314219 2.482753 12 H 1.087971 2.853707 4.572084 5.004698 4.314217 13 H 3.256744 1.106029 2.851541 5.052402 5.993199 14 H 4.274430 2.851538 1.106030 3.459392 5.402961 15 S 3.729010 1.807736 1.807760 4.268101 5.565821 16 O 5.032927 2.699885 2.699893 5.446402 6.965801 17 O 3.863080 2.706283 2.706381 4.384774 5.325077 18 H 4.541238 3.594266 1.100632 2.634155 4.810254 19 H 2.762950 1.100634 3.594269 5.469826 5.876973 11 12 13 14 15 11 H 0.000000 12 H 2.487379 0.000000 13 H 5.402958 3.459409 0.000000 14 H 5.993232 5.052440 2.709356 0.000000 15 S 5.565745 4.267937 2.442613 2.442612 0.000000 16 O 6.965737 5.446270 2.884669 2.884643 1.442065 17 O 5.324902 4.384414 3.632952 3.633015 1.445721 18 H 5.876921 5.469754 3.934722 1.743975 2.486601 19 H 4.810230 2.634046 1.743975 3.934718 2.486572 16 17 18 19 16 O 0.000000 17 O 2.452551 0.000000 18 H 3.193443 3.029376 0.000000 19 H 3.193429 3.029222 4.591709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3676469 0.7482094 0.6793729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7734404408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000191 0.000000 0.000598 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813503682489E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.12D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583544 -0.000134716 0.004730462 2 6 -0.001585195 0.000129217 0.004732142 3 6 -0.000206010 0.000196063 0.000143256 4 6 0.001247236 -0.000041183 -0.003352763 5 6 0.001248989 0.000043528 -0.003353009 6 6 -0.000202216 -0.000197415 0.000141183 7 6 -0.000672222 -0.002711170 0.005474906 8 6 -0.000673594 0.002705838 0.005479685 9 1 0.000022546 0.000013179 -0.000080756 10 1 0.000220882 -0.000012519 -0.000537384 11 1 0.000221131 0.000012973 -0.000537367 12 1 0.000023146 -0.000013249 -0.000081070 13 1 0.000145006 -0.000945477 0.000558701 14 1 0.000144937 0.000945319 0.000559600 15 16 -0.001088281 0.000000428 -0.006166633 16 8 0.000569508 0.000003842 -0.006226649 17 8 0.002154027 0.000006291 -0.003677754 18 1 0.000006797 -0.000067548 0.001096988 19 1 0.000006856 0.000066598 0.001096460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226649 RMS 0.002107803 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 = 0.000000100 at pt 70 Maximum DWI gradient std dev = 0.005738907 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 5.61359 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691925 -0.712472 -0.535092 2 6 0 0.691991 0.712747 -0.534748 3 6 0 1.817691 1.414783 -0.116555 4 6 0 2.919040 0.697809 0.376761 5 6 0 2.918946 -0.698196 0.376488 6 6 0 1.817519 -1.414823 -0.117151 7 6 0 -0.682112 -1.280519 -0.700841 8 6 0 -0.682018 1.280972 -0.700127 9 1 0 1.825913 2.502707 -0.116352 10 1 0 3.773430 1.240829 0.779661 11 1 0 3.773252 -1.241492 0.779194 12 1 0 1.825601 -2.502749 -0.117403 13 1 0 -0.982547 -1.379035 -1.760403 14 1 0 -0.982484 1.380102 -1.759624 15 16 0 -1.622967 0.000011 0.152851 16 8 0 -3.010339 0.000184 -0.239390 17 8 0 -1.349419 -0.000468 1.572351 18 1 0 -0.792513 2.295939 -0.287246 19 1 0 -0.792690 -2.295711 -0.288532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425219 0.000000 3 C 2.442895 1.391022 0.000000 4 C 2.789339 2.406412 1.403702 0.000000 5 C 2.406409 2.789344 2.433215 1.396005 0.000000 6 C 1.391019 2.442899 2.829606 2.433210 1.403700 7 C 1.496037 2.426696 3.722238 4.247741 3.803598 8 C 2.426679 1.496038 2.570410 3.803601 4.247723 9 H 3.434917 2.159814 1.087956 2.166967 3.418098 10 H 3.878097 3.391432 2.158327 1.089579 2.156968 11 H 3.391429 3.878101 3.417950 2.156970 1.089579 12 H 2.159810 3.434918 3.917540 3.418096 2.166966 13 H 2.179346 2.946499 4.283572 4.909494 4.500165 14 H 2.946521 2.179346 3.246823 4.500172 4.909527 15 S 2.517861 2.517899 3.729918 4.600748 4.600704 16 O 3.781808 3.781829 5.032499 6.001987 6.001954 17 O 3.019163 3.019254 3.858228 4.487401 4.487299 18 H 3.363855 2.184378 2.760206 4.095186 4.814594 19 H 2.184381 3.363884 4.539982 4.814636 4.095186 6 7 8 9 10 6 C 0.000000 7 C 2.570387 0.000000 8 C 3.722211 2.561491 0.000000 9 H 3.917540 4.576529 2.850114 0.000000 10 H 3.417945 5.329253 4.694934 2.487569 0.000000 11 H 2.158326 4.694923 5.329226 4.314297 2.482321 12 H 1.087956 2.850065 4.576490 5.005457 4.314295 13 H 3.246833 1.105729 2.879260 5.065400 5.994575 14 H 4.283613 2.879261 1.105730 3.442046 5.393151 15 S 3.729826 1.803817 1.803835 4.269747 5.572578 16 O 5.032435 2.696994 2.696993 5.446751 6.971168 17 O 3.858019 2.692811 2.692892 4.381820 5.330362 18 H 4.539929 3.601985 1.101290 2.632131 4.806182 19 H 2.760168 1.101291 3.601988 5.469145 5.873466 11 12 13 14 15 11 H 0.000000 12 H 2.487570 0.000000 13 H 5.393153 3.442074 0.000000 14 H 5.994612 5.065448 2.759137 0.000000 15 S 5.572506 4.269598 2.443859 2.443856 0.000000 16 O 6.971110 5.446638 2.885770 2.885737 1.441753 17 O 5.330197 4.381487 3.625230 3.625282 1.445617 18 H 5.873408 5.469075 3.963804 1.744346 2.480852 19 H 4.806168 2.632033 1.744347 3.963803 2.480830 16 17 18 19 16 O 0.000000 17 O 2.457856 0.000000 18 H 3.192418 3.006947 0.000000 19 H 3.192415 3.006820 4.591650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3759265 0.7491507 0.6784962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8698803140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000254 0.000000 0.000567 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824334475862E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.50D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.29D-09 Max=5.38D-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 -0.001155385 -0.000100425 0.004041313 2 6 -0.001156576 0.000095750 0.004042506 3 6 -0.000000871 0.000103857 0.000273601 4 6 0.001459794 -0.000026907 -0.003218319 5 6 0.001461329 0.000029072 -0.003218885 6 6 0.000002306 -0.000105032 0.000271538 7 6 -0.000364506 -0.002270111 0.004641014 8 6 -0.000365184 0.002265923 0.004644374 9 1 0.000020715 0.000006759 -0.000029513 10 1 0.000229386 -0.000011388 -0.000523593 11 1 0.000229613 0.000011797 -0.000523645 12 1 0.000021231 -0.000006829 -0.000029830 13 1 0.000141617 -0.000773907 0.000492243 14 1 0.000141611 0.000773774 0.000492956 15 16 -0.001849629 0.000000236 -0.004623478 16 8 0.000222146 0.000003063 -0.005867782 17 8 0.000904430 0.000005151 -0.002667905 18 1 0.000028987 -0.000069788 0.000901890 19 1 0.000028987 0.000069006 0.000901519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867782 RMS 0.001803589 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 = 0.000000104 at pt 35 Maximum DWI gradient std dev = 0.006323845 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 = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 5.85753 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689177 -0.712665 -0.524578 2 6 0 0.689241 0.712928 -0.524231 3 6 0 1.817947 1.415029 -0.115690 4 6 0 2.923414 0.697706 0.367906 5 6 0 2.923324 -0.698087 0.367631 6 6 0 1.817783 -1.415072 -0.116292 7 6 0 -0.682793 -1.286057 -0.688665 8 6 0 -0.682700 1.286500 -0.687943 9 1 0 1.826649 2.502944 -0.116655 10 1 0 3.781643 1.240671 0.762667 11 1 0 3.781472 -1.241321 0.762197 12 1 0 1.826352 -2.502989 -0.117715 13 1 0 -0.978589 -1.402361 -1.747422 14 1 0 -0.978526 1.403424 -1.746624 15 16 0 -1.625148 0.000011 0.148657 16 8 0 -3.010107 0.000190 -0.251336 17 8 0 -1.348854 -0.000458 1.567612 18 1 0 -0.791525 2.295619 -0.259049 19 1 0 -0.791702 -2.295414 -0.260347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425593 0.000000 3 C 2.443029 1.390622 0.000000 4 C 2.788814 2.405757 1.403736 0.000000 5 C 2.405756 2.788818 2.433253 1.395793 0.000000 6 C 1.390620 2.443032 2.830102 2.433249 1.403734 7 C 1.495997 2.430115 3.725302 4.249281 3.803361 8 C 2.430102 1.495998 2.568508 3.803361 4.249263 9 H 3.435169 2.159624 1.087950 2.167159 3.418162 10 H 3.877610 3.390806 2.158243 1.089589 2.156744 11 H 3.390804 3.877612 3.417940 2.156746 1.089589 12 H 2.159621 3.435170 3.918027 3.418160 2.167159 13 H 2.180017 2.958428 4.291952 4.910246 4.493815 14 H 2.958457 2.180018 3.237336 4.493819 4.910281 15 S 2.513414 2.513448 3.731897 4.606979 4.606939 16 O 3.777238 3.777253 5.032919 6.006385 6.006356 17 O 3.006338 3.006420 3.855612 4.492105 4.492009 18 H 3.363444 2.183552 2.757777 4.092330 4.811975 19 H 2.183556 3.363472 4.538566 4.812022 4.092338 6 7 8 9 10 6 C 0.000000 7 C 2.568490 0.000000 8 C 3.725278 2.572557 0.000000 9 H 3.918027 4.580506 2.846567 0.000000 10 H 3.417936 5.331220 4.694329 2.487678 0.000000 11 H 2.158242 4.694323 5.331193 4.314306 2.481991 12 H 1.087951 2.846527 4.580472 5.005933 4.314304 13 H 3.237351 1.105436 2.905171 5.077418 5.995495 14 H 4.291999 2.905176 1.105436 3.425603 5.383515 15 S 3.731813 1.800864 1.800877 4.271998 5.581185 16 O 5.032864 2.694824 2.694817 5.447580 6.978170 17 O 3.855419 2.680893 2.680961 4.380366 5.339507 18 H 4.538513 3.608989 1.101869 2.630227 4.803195 19 H 2.757747 1.101870 3.608992 5.468149 5.870769 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 5.383521 3.425641 0.000000 14 H 5.995535 5.077475 2.805786 0.000000 15 S 5.581118 4.271863 2.445363 2.445358 0.000000 16 O 6.978119 5.447485 2.886605 2.886568 1.441564 17 O 5.339353 4.380060 3.618270 3.618314 1.445605 18 H 5.870706 5.468079 3.990652 1.744666 2.476079 19 H 4.803190 2.630141 1.744667 3.990655 2.476063 16 17 18 19 16 O 0.000000 17 O 2.463399 0.000000 18 H 3.192360 2.986517 0.000000 19 H 3.192365 2.986415 4.591033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3838659 0.7495258 0.6772678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9266342734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000304 0.000000 0.000529 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833683777007E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.23D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794047 -0.000075723 0.003470666 2 6 -0.000794900 0.000071825 0.003471507 3 6 0.000184431 0.000036741 0.000336252 4 6 0.001616172 -0.000017402 -0.003082589 5 6 0.001617494 0.000019354 -0.003083406 6 6 0.000187019 -0.000037739 0.000334243 7 6 -0.000172042 -0.001790936 0.003967852 8 6 -0.000172350 0.001787546 0.003970078 9 1 0.000022804 0.000002254 0.000007480 10 1 0.000230296 -0.000010243 -0.000503858 11 1 0.000230499 0.000010604 -0.000503967 12 1 0.000023233 -0.000002320 0.000007171 13 1 0.000132789 -0.000616276 0.000429581 14 1 0.000132818 0.000616135 0.000430120 15 16 -0.002227943 0.000000280 -0.003436944 16 8 0.000040956 0.000002369 -0.005446419 17 8 -0.000324790 0.000004162 -0.001842036 18 1 0.000033791 -0.000071749 0.000737251 19 1 0.000033769 0.000071118 0.000737019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005446419 RMS 0.001571075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006611299 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 = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 6.10142 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687080 -0.712818 -0.514227 2 6 0 0.687141 0.713070 -0.513878 3 6 0 1.818776 1.415143 -0.114600 4 6 0 2.928803 0.697611 0.358243 5 6 0 2.928717 -0.697986 0.357965 6 6 0 1.818620 -1.415190 -0.115209 7 6 0 -0.683062 -1.290935 -0.676745 8 6 0 -0.682969 1.291367 -0.676018 9 1 0 1.827612 2.503061 -0.115895 10 1 0 3.791058 1.240571 0.744152 11 1 0 3.790895 -1.241209 0.743677 12 1 0 1.827330 -2.503108 -0.116968 13 1 0 -0.974344 -1.423417 -1.734588 14 1 0 -0.974280 1.424477 -1.733775 15 16 0 -1.627932 0.000011 0.145134 16 8 0 -3.010144 0.000195 -0.263939 17 8 0 -1.351033 -0.000449 1.564006 18 1 0 -0.790335 2.294942 -0.232702 19 1 0 -0.790514 -2.294757 -0.234008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425888 0.000000 3 C 2.443084 1.390298 0.000000 4 C 2.788519 2.405386 1.403778 0.000000 5 C 2.405385 2.788522 2.433229 1.395597 0.000000 6 C 1.390296 2.443086 2.830333 2.433226 1.403777 7 C 1.495968 2.433108 3.728010 4.251010 3.803572 8 C 2.433099 1.495968 2.566952 3.803570 4.250991 9 H 3.435311 2.159429 1.087954 2.167275 3.418140 10 H 3.877360 3.390456 2.158199 1.089593 2.156566 11 H 3.390455 3.877362 3.417908 2.156567 1.089593 12 H 2.159426 3.435312 3.918261 3.418138 2.167275 13 H 2.180496 2.969048 4.299222 4.910525 4.487640 14 H 2.969082 2.180498 3.228464 4.487642 4.910562 15 S 2.510411 2.510441 3.734951 4.614748 4.614711 16 O 3.773658 3.773669 5.034168 6.012038 6.012013 17 O 2.996736 2.996810 3.856075 4.500906 4.500818 18 H 3.362831 2.182732 2.755986 4.090559 4.810183 19 H 2.182736 3.362858 4.537181 4.810233 4.090573 6 7 8 9 10 6 C 0.000000 7 C 2.566939 0.000000 8 C 3.727989 2.582301 0.000000 9 H 3.918261 4.583933 2.843406 0.000000 10 H 3.417905 5.333405 4.694292 2.487706 0.000000 11 H 2.158199 4.694290 5.333379 4.314267 2.481780 12 H 1.087955 2.843375 4.583904 5.006169 4.314265 13 H 3.228483 1.105183 2.928400 5.088060 5.995835 14 H 4.299273 2.928409 1.105184 3.410495 5.374234 15 S 3.734875 1.798557 1.798567 4.274831 5.591356 16 O 5.034123 2.693090 2.693079 5.448866 6.986496 17 O 3.855898 2.670675 2.670731 4.381030 5.352886 18 H 4.537128 3.614858 1.102370 2.628803 4.801573 19 H 2.755963 1.102370 3.614861 5.466954 5.869083 11 12 13 14 15 11 H 0.000000 12 H 2.487707 0.000000 13 H 5.374244 3.410543 0.000000 14 H 5.995877 5.088124 2.847894 0.000000 15 S 5.591294 4.274710 2.446770 2.446765 0.000000 16 O 6.986451 5.448787 2.886860 2.886821 1.441475 17 O 5.352742 4.380750 3.612127 3.612163 1.445639 18 H 5.869016 5.466887 4.014439 1.744925 2.472051 19 H 4.801576 2.628729 1.744926 4.014445 2.472040 16 17 18 19 16 O 0.000000 17 O 2.468610 0.000000 18 H 3.192866 2.968395 0.000000 19 H 3.192876 2.968314 4.589699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3915390 0.7493241 0.6757169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9462044135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000344 0.000000 0.000477 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.841877221941E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503519 -0.000057276 0.003015746 2 6 -0.000504128 0.000054070 0.003016361 3 6 0.000341630 -0.000007271 0.000345518 4 6 0.001709014 -0.000010307 -0.002949175 5 6 0.001710147 0.000012030 -0.002950155 6 6 0.000343711 0.000006447 0.000343594 7 6 -0.000036900 -0.001363513 0.003422172 8 6 -0.000037025 0.001360711 0.003423527 9 1 0.000027897 -0.000000857 0.000029230 10 1 0.000225567 -0.000009444 -0.000481605 11 1 0.000225741 0.000009761 -0.000481757 12 1 0.000028242 0.000000793 0.000028936 13 1 0.000122509 -0.000482390 0.000371039 14 1 0.000122554 0.000482231 0.000371425 15 16 -0.002376910 0.000000370 -0.002512850 16 8 -0.000030979 0.000001801 -0.005026551 17 8 -0.001432342 0.000003340 -0.001170658 18 1 0.000032407 -0.000068975 0.000602659 19 1 0.000032385 0.000068478 0.000602543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005026551 RMS 0.001403646 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 = 0.000000070 at pt 46 Maximum DWI gradient std dev = 0.006484339 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 6.34527 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685647 -0.712934 -0.504127 2 6 0 0.685706 0.713175 -0.503776 3 6 0 1.820192 1.415157 -0.113431 4 6 0 2.935040 0.697524 0.347944 5 6 0 2.934958 -0.697894 0.347663 6 6 0 1.820042 -1.415206 -0.114046 7 6 0 -0.682952 -1.295027 -0.665221 8 6 0 -0.682860 1.295450 -0.664491 9 1 0 1.828920 2.503087 -0.114420 10 1 0 3.801384 1.240524 0.724527 11 1 0 3.801228 -1.241149 0.724045 12 1 0 1.828652 -2.503137 -0.115504 13 1 0 -0.969905 -1.441789 -1.722163 14 1 0 -0.969840 1.442843 -1.721337 15 16 0 -1.631133 0.000012 0.142297 16 8 0 -3.010290 0.000199 -0.276919 17 8 0 -1.356177 -0.000441 1.561596 18 1 0 -0.789076 2.293963 -0.208592 19 1 0 -0.789255 -2.293795 -0.209903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426109 0.000000 3 C 2.443074 1.390038 0.000000 4 C 2.788403 2.405239 1.403834 0.000000 5 C 2.405239 2.788404 2.433166 1.395419 0.000000 6 C 1.390037 2.443075 2.830364 2.433164 1.403833 7 C 1.495943 2.435604 3.730322 4.252838 3.804178 8 C 2.435597 1.495943 2.565787 3.804174 4.252820 9 H 3.435366 2.159241 1.087965 2.167334 3.418058 10 H 3.877294 3.390320 2.158192 1.089594 2.156429 11 H 3.390320 3.877294 3.417870 2.156430 1.089594 12 H 2.159239 3.435366 3.918304 3.418057 2.167334 13 H 2.180755 2.978152 4.305207 4.910255 4.481687 14 H 2.978189 2.180758 3.220312 4.481687 4.910292 15 S 2.508710 2.508736 3.738940 4.623716 4.623682 16 O 3.770959 3.770967 5.036109 6.018610 6.018589 17 O 2.990636 2.990702 3.859917 4.513829 4.513747 18 H 3.362079 2.181973 2.754929 4.089913 4.809267 19 H 2.181977 3.362104 4.535951 4.809320 4.089932 6 7 8 9 10 6 C 0.000000 7 C 2.565778 0.000000 8 C 3.730304 2.590477 0.000000 9 H 3.918303 4.586780 2.840775 0.000000 10 H 3.417868 5.335699 4.694766 2.487672 0.000000 11 H 2.158192 4.694767 5.335674 4.314201 2.481673 12 H 1.087965 2.840752 4.586756 5.006224 4.314200 13 H 3.220335 1.104992 2.948482 5.097088 5.995523 14 H 4.305261 2.948494 1.104992 3.396964 5.365423 15 S 3.738872 1.796736 1.796744 4.278230 5.602687 16 O 5.036071 2.691634 2.691621 5.450579 6.995728 17 O 3.859754 2.662311 2.662359 4.384236 5.370393 18 H 4.535898 3.619478 1.102793 2.628023 4.801329 19 H 2.754912 1.102793 3.619482 5.465715 5.868436 11 12 13 14 15 11 H 0.000000 12 H 2.487673 0.000000 13 H 5.365437 3.397018 0.000000 14 H 5.995566 5.097157 2.884632 0.000000 15 S 5.602630 4.278121 2.447902 2.447898 0.000000 16 O 6.995689 5.450514 2.886388 2.886348 1.441464 17 O 5.370259 4.383980 3.606905 3.606935 1.445687 18 H 5.868366 5.465649 4.034779 1.745130 2.468683 19 H 4.801340 2.627959 1.745131 4.034788 2.468675 16 17 18 19 16 O 0.000000 17 O 2.473101 0.000000 18 H 3.193715 2.952874 0.000000 19 H 3.193728 2.952809 4.587758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3988632 0.7485828 0.6738981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9314926007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000376 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849224400391E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.91D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280112 -0.000042862 0.002662104 2 6 -0.000280559 0.000040233 0.002662577 3 6 0.000466725 -0.000032850 0.000317286 4 6 0.001744964 -0.000004667 -0.002820232 5 6 0.001745937 0.000006179 -0.002821302 6 6 0.000468394 0.000032179 0.000315457 7 6 0.000063882 -0.001019434 0.002991943 8 6 0.000063833 0.001017069 0.002992654 9 1 0.000034420 -0.000002883 0.000038277 10 1 0.000217290 -0.000008926 -0.000458632 11 1 0.000217438 0.000009207 -0.000458808 12 1 0.000034697 0.000002823 0.000037996 13 1 0.000112581 -0.000375859 0.000319172 14 1 0.000112630 0.000375685 0.000319433 15 16 -0.002396413 0.000000426 -0.001797760 16 8 -0.000035345 0.000001371 -0.004650571 17 8 -0.002349977 0.000002690 -0.000644149 18 1 0.000029815 -0.000062145 0.000497292 19 1 0.000029802 0.000061762 0.000497263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650571 RMS 0.001291335 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005961935 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 6.58914 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684829 -0.713014 -0.494359 2 6 0 0.684887 0.713246 -0.494007 3 6 0 1.822143 1.415105 -0.112320 4 6 0 2.941871 0.697448 0.337244 5 6 0 2.941792 -0.697812 0.336958 6 6 0 1.821999 -1.415156 -0.112942 7 6 0 -0.682502 -1.298346 -0.654187 8 6 0 -0.682410 1.298760 -0.653454 9 1 0 1.830632 2.503051 -0.112622 10 1 0 3.812256 1.240515 0.704281 11 1 0 3.812107 -1.241129 0.703791 12 1 0 1.830375 -2.503103 -0.113719 13 1 0 -0.965369 -1.457441 -1.710317 14 1 0 -0.965302 1.458488 -1.709482 15 16 0 -1.634578 0.000013 0.140120 16 8 0 -3.010413 0.000203 -0.290024 17 8 0 -1.364118 -0.000434 1.560324 18 1 0 -0.787789 2.292782 -0.186824 19 1 0 -0.787969 -2.292629 -0.188135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.443016 1.389835 0.000000 4 C 2.788406 2.405245 1.403899 0.000000 5 C 2.405245 2.788406 2.433082 1.395260 0.000000 6 C 1.389834 2.443017 2.830262 2.433080 1.403898 7 C 1.495912 2.437604 3.732249 4.254669 3.805065 8 C 2.437599 1.495912 2.564985 3.805059 4.254652 9 H 3.435355 2.159071 1.087979 2.167357 3.417942 10 H 3.877346 3.390331 2.158210 1.089591 2.156327 11 H 3.390330 3.877345 3.417832 2.156328 1.089591 12 H 2.159070 3.435355 3.918218 3.417941 2.167356 13 H 2.180797 2.985739 4.309911 4.909437 4.475967 14 H 2.985779 2.180800 3.212889 4.475966 4.909474 15 S 2.508111 2.508135 3.743679 4.633483 4.633452 16 O 3.768985 3.768990 5.038564 6.025721 6.025702 17 O 2.987922 2.987982 3.867008 4.530399 4.530323 18 H 3.361248 2.181300 2.754562 4.090245 4.809135 19 H 2.181305 3.361272 4.534945 4.809189 4.090267 6 7 8 9 10 6 C 0.000000 7 C 2.564979 0.000000 8 C 3.732233 2.597106 0.000000 9 H 3.918217 4.589091 2.838696 0.000000 10 H 3.417831 5.337987 4.695622 2.487602 0.000000 11 H 2.158210 4.695625 5.337962 4.314123 2.481644 12 H 1.087979 2.838679 4.589071 5.006155 4.314123 13 H 3.212914 1.104869 2.965413 5.104483 5.994577 14 H 4.309967 2.965427 1.104870 3.385014 5.357128 15 S 3.743617 1.795301 1.795308 4.282145 5.614724 16 O 5.038532 2.690355 2.690340 5.452655 7.005415 17 O 3.866859 2.655793 2.655833 4.390059 5.391439 18 H 4.534893 3.622942 1.103144 2.627898 4.802265 19 H 2.754550 1.103144 3.622947 5.464552 5.868696 11 12 13 14 15 11 H 0.000000 12 H 2.487602 0.000000 13 H 5.357143 3.385073 0.000000 14 H 5.994619 5.104554 2.915929 0.000000 15 S 5.614672 4.282047 2.448700 2.448696 0.000000 16 O 7.005381 5.452601 2.885163 2.885124 1.441508 17 O 5.391315 4.389825 3.602633 3.602658 1.445728 18 H 5.868626 5.464489 4.051757 1.745292 2.465914 19 H 4.802280 2.627844 1.745293 4.051768 2.465909 16 17 18 19 16 O 0.000000 17 O 2.476707 0.000000 18 H 3.194781 2.939987 0.000000 19 H 3.194795 2.939935 4.585411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4057328 0.7473875 0.6718846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8873989571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000399 0.000000 0.000345 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855983892811E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115053 -0.000031488 0.002389826 2 6 -0.000115388 0.000029322 0.002390213 3 6 0.000559586 -0.000045776 0.000267145 4 6 0.001737981 -0.000000441 -0.002697573 5 6 0.001738814 0.000001773 -0.002698662 6 6 0.000560933 0.000045237 0.000265409 7 6 0.000138512 -0.000759926 0.002665426 8 6 0.000138483 0.000757886 0.002665685 9 1 0.000040880 -0.000004032 0.000038692 10 1 0.000207304 -0.000008486 -0.000435921 11 1 0.000207426 0.000008735 -0.000436105 12 1 0.000041100 0.000003978 0.000038429 13 1 0.000103645 -0.000295580 0.000276633 14 1 0.000103693 0.000295395 0.000276799 15 16 -0.002348793 0.000000442 -0.001253308 16 8 -0.000001585 0.000001067 -0.004337346 17 8 -0.003053066 0.000002190 -0.000251986 18 1 0.000027763 -0.000054050 0.000418305 19 1 0.000027764 0.000053753 0.000418337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337346 RMS 0.001218966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005254786 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.83309 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684531 -0.713062 -0.484962 2 6 0 0.684588 0.713286 -0.484608 3 6 0 1.824535 1.415015 -0.111369 4 6 0 2.949044 0.697383 0.326355 5 6 0 2.948968 -0.697742 0.326065 6 6 0 1.824397 -1.415068 -0.111998 7 6 0 -0.681769 -1.300993 -0.643637 8 6 0 -0.681677 1.301400 -0.642904 9 1 0 1.832740 2.502978 -0.110826 10 1 0 3.823337 1.240531 0.683844 11 1 0 3.823194 -1.241135 0.683345 12 1 0 1.832493 -2.503032 -0.111935 13 1 0 -0.960822 -1.470680 -1.699072 14 1 0 -0.960753 1.471719 -1.698231 15 16 0 -1.638137 0.000013 0.138528 16 8 0 -3.010417 0.000206 -0.303094 17 8 0 -1.374414 -0.000428 1.560023 18 1 0 -0.786479 2.291486 -0.167180 19 1 0 -0.786658 -2.291347 -0.168489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426349 0.000000 3 C 2.442927 1.389679 0.000000 4 C 2.788478 2.405343 1.403965 0.000000 5 C 2.405343 2.788478 2.432990 1.395125 0.000000 6 C 1.389679 2.442927 2.830083 2.432988 1.403965 7 C 1.495867 2.439169 3.733841 4.256430 3.806112 8 C 2.439166 1.495867 2.564476 3.806105 4.256413 9 H 3.435299 2.158926 1.087994 2.167357 3.417813 10 H 3.877465 3.390429 2.158243 1.089585 2.156253 11 H 3.390429 3.877463 3.417797 2.156254 1.089585 12 H 2.158925 3.435298 3.918055 3.417812 2.167356 13 H 2.180650 2.991991 4.313497 4.908147 4.470467 14 H 2.992031 2.180654 3.206116 4.470465 4.908183 15 S 2.508387 2.508408 3.748970 4.643687 4.643659 16 O 3.767555 3.767558 5.041350 6.033029 6.033013 17 O 2.988154 2.988209 3.876893 4.549853 4.549784 18 H 3.360382 2.180714 2.754761 4.091316 4.809609 19 H 2.180719 3.360404 4.534171 4.809662 4.091340 6 7 8 9 10 6 C 0.000000 7 C 2.564473 0.000000 8 C 3.733827 2.602393 0.000000 9 H 3.918055 4.590952 2.837110 0.000000 10 H 3.417796 5.340181 4.696713 2.487518 0.000000 11 H 2.158243 4.696718 5.340158 4.314046 2.481666 12 H 1.087995 2.837097 4.590935 5.006010 4.314045 13 H 3.206141 1.104811 2.979571 5.110428 5.993090 14 H 4.313552 2.979586 1.104811 3.374457 5.349322 15 S 3.748914 1.794168 1.794173 4.286490 5.627073 16 O 5.041323 2.689180 2.689165 5.454999 7.015172 17 O 3.876757 2.650913 2.650948 4.398251 5.415190 18 H 4.534121 3.625449 1.103434 2.628348 4.804076 19 H 2.754753 1.103434 3.625454 5.463527 5.869641 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.349338 3.374517 0.000000 14 H 5.993132 5.110500 2.942399 0.000000 15 S 5.627025 4.286402 2.449177 2.449173 0.000000 16 O 7.015143 5.454954 2.883244 2.883207 1.441590 17 O 5.415076 4.398037 3.599222 3.599243 1.445752 18 H 5.869572 5.463467 4.065831 1.745425 2.463661 19 H 4.804093 2.628301 1.745425 4.065843 2.463657 16 17 18 19 16 O 0.000000 17 O 2.479458 0.000000 18 H 3.195988 2.929465 0.000000 19 H 3.196002 2.929423 4.582832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4120987 0.7458478 0.6697498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8202623471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000412 0.000000 0.000282 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862341185452E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.44D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002877 -0.000022517 0.002178672 2 6 0.000002612 0.000020702 0.002179004 3 6 0.000623642 -0.000051262 0.000208135 4 6 0.001702346 0.000002674 -0.002582698 5 6 0.001703060 -0.000001481 -0.002583766 6 6 0.000624744 0.000050828 0.000206501 7 6 0.000191698 -0.000572833 0.002425260 8 6 0.000191668 0.000571029 0.002425216 9 1 0.000046337 -0.000004555 0.000034299 10 1 0.000196805 -0.000008003 -0.000414137 11 1 0.000196907 0.000008226 -0.000414322 12 1 0.000046514 0.000004509 0.000034049 13 1 0.000095839 -0.000237541 0.000244296 14 1 0.000095885 0.000237353 0.000244395 15 16 -0.002270537 0.000000420 -0.000846324 16 8 0.000051432 0.000000863 -0.004086447 17 8 -0.003555084 0.000001822 0.000025673 18 1 0.000026621 -0.000046953 0.000361062 19 1 0.000026633 0.000046719 0.000361131 ------------------------------------------------------------------- Cartesian Forces: Max 0.004086447 RMS 0.001170988 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004608209 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 7.07713 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684643 -0.713084 -0.475931 2 6 0 0.684700 0.713300 -0.475575 3 6 0 1.827265 1.414904 -0.110628 4 6 0 2.956361 0.697328 0.315428 5 6 0 2.956288 -0.697683 0.315134 6 6 0 1.827131 -1.414958 -0.111264 7 6 0 -0.680815 -1.303111 -0.633492 8 6 0 -0.680723 1.303510 -0.632760 9 1 0 1.835194 2.502883 -0.109234 10 1 0 3.834383 1.240562 0.663503 11 1 0 3.834246 -1.241156 0.662995 12 1 0 1.834955 -2.502939 -0.110356 13 1 0 -0.956333 -1.481994 -1.688333 14 1 0 -0.956262 1.483024 -1.687488 15 16 0 -1.641722 0.000014 0.137419 16 8 0 -3.010243 0.000208 -0.316062 17 8 0 -1.386539 -0.000423 1.560476 18 1 0 -0.785129 2.290126 -0.149243 19 1 0 -0.785308 -2.289998 -0.150548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426384 0.000000 3 C 2.442818 1.389564 0.000000 4 C 2.788586 2.405491 1.404029 0.000000 5 C 2.405492 2.788585 2.432897 1.395011 0.000000 6 C 1.389564 2.442817 2.829862 2.432896 1.404028 7 C 1.495805 2.440386 3.735164 4.258081 3.807224 8 C 2.440383 1.495805 2.564183 3.807216 4.258066 9 H 3.435211 2.158807 1.088009 2.167344 3.417683 10 H 3.877615 3.390577 2.158286 1.089578 2.156201 11 H 3.390577 3.877613 3.417765 2.156202 1.089578 12 H 2.158807 3.435210 3.917850 3.417683 2.167344 13 H 2.180355 2.997180 4.316200 4.906494 4.465157 14 H 2.997220 2.180358 3.199867 4.465155 4.906528 15 S 2.509319 2.509338 3.754639 4.654063 4.654037 16 O 3.766500 3.766503 5.044308 6.040291 6.040277 17 O 2.990758 2.990809 3.888994 4.571409 4.571345 18 H 3.359498 2.180199 2.755378 4.092881 4.810494 19 H 2.180205 3.359519 4.533589 4.810545 4.092905 6 7 8 9 10 6 C 0.000000 7 C 2.564181 0.000000 8 C 3.735152 2.606621 0.000000 9 H 3.917850 4.592465 2.835915 0.000000 10 H 3.417765 5.342235 4.697919 2.487435 0.000000 11 H 2.158286 4.697924 5.342214 4.313974 2.481718 12 H 1.088009 2.835905 4.592450 5.005822 4.313974 13 H 3.199892 1.104807 2.991526 5.115215 5.991194 14 H 4.316255 2.991542 1.104807 3.365000 5.341931 15 S 3.754588 1.793260 1.793264 4.291170 5.639455 16 O 5.044286 2.688054 2.688039 5.457510 7.024737 17 O 3.888869 2.647365 2.647395 4.408405 5.440830 18 H 4.533541 3.627221 1.103676 2.629251 4.806457 19 H 2.755372 1.103676 3.627226 5.462641 5.871038 11 12 13 14 15 11 H 0.000000 12 H 2.487435 0.000000 13 H 5.341947 3.365060 0.000000 14 H 5.991234 5.115285 2.965018 0.000000 15 S 5.639412 4.291090 2.449383 2.449380 0.000000 16 O 7.024711 5.457472 2.880728 2.880692 1.441698 17 O 5.440725 4.408208 3.596511 3.596529 1.445755 18 H 5.870972 5.462585 4.077622 1.745537 2.461816 19 H 4.806476 2.629209 1.745538 4.077635 2.461814 16 17 18 19 16 O 0.000000 17 O 2.481493 0.000000 18 H 3.197293 2.920864 0.000000 19 H 3.197307 2.920828 4.580125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4179752 0.7440687 0.6675522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7363790526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000418 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868412529272E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.96D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085035 -0.000015564 0.002011768 2 6 0.000084815 0.000014013 0.002012055 3 6 0.000663959 -0.000052964 0.000149015 4 6 0.001649298 0.000004925 -0.002476301 5 6 0.001649916 -0.000003836 -0.002477330 6 6 0.000664875 0.000052613 0.000147473 7 6 0.000227916 -0.000442039 0.002251491 8 6 0.000227879 0.000440408 0.002251259 9 1 0.000050428 -0.000004705 0.000027837 10 1 0.000186348 -0.000007478 -0.000393752 11 1 0.000186433 0.000007681 -0.000393929 12 1 0.000050572 0.000004667 0.000027602 13 1 0.000089044 -0.000196789 0.000221080 14 1 0.000089086 0.000196598 0.000221136 15 16 -0.002180581 0.000000384 -0.000546434 16 8 0.000112710 0.000000730 -0.003887173 17 8 -0.003890268 0.000001547 0.000213128 18 1 0.000026258 -0.000041718 0.000320491 19 1 0.000026277 0.000041525 0.000320584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890268 RMS 0.001135774 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 = 0.000000015 at pt 47 Maximum DWI gradient std dev = 0.004133696 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 7.32124 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685064 -0.713083 -0.467231 2 6 0 0.685120 0.713293 -0.466875 3 6 0 1.830239 1.414781 -0.110114 4 6 0 2.963691 0.697284 0.304546 5 6 0 2.963620 -0.697634 0.304247 6 6 0 1.830108 -1.414838 -0.110756 7 6 0 -0.679695 -1.304837 -0.623643 8 6 0 -0.679604 1.305229 -0.622912 9 1 0 1.837925 2.502775 -0.107943 10 1 0 3.845249 1.240602 0.643406 11 1 0 3.845118 -1.241186 0.642889 12 1 0 1.837694 -2.502833 -0.109078 13 1 0 -0.951943 -1.491888 -1.677955 14 1 0 -0.951870 1.492908 -1.677107 15 16 0 -1.645286 0.000015 0.136693 16 8 0 -3.009857 0.000210 -0.328921 17 8 0 -1.400022 -0.000418 1.561478 18 1 0 -0.783725 2.288724 -0.132553 19 1 0 -0.783903 -2.288607 -0.133853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442696 1.389483 0.000000 4 C 2.788712 2.405667 1.404086 0.000000 5 C 2.405667 2.788711 2.432806 1.394918 0.000000 6 C 1.389482 2.442695 2.829619 2.432806 1.404086 7 C 1.495729 2.441341 3.736282 4.259611 3.808336 8 C 2.441339 1.495729 2.564034 3.808329 4.259596 9 H 3.435101 2.158712 1.088023 2.167324 3.417558 10 H 3.877779 3.390752 2.158332 1.089571 2.156167 11 H 3.390752 3.877777 3.417735 2.156167 1.089571 12 H 2.158711 3.435100 3.917622 3.417558 2.167324 13 H 2.179950 3.001585 4.318262 4.904587 4.460000 14 H 3.001624 2.179953 3.194010 4.459998 4.904620 15 S 2.510729 2.510747 3.760551 4.664442 4.664418 16 O 3.765682 3.765684 5.047318 6.047352 6.047340 17 O 2.995186 2.995232 3.902767 4.594415 4.594356 18 H 3.358601 2.179738 2.756281 4.094736 4.811624 19 H 2.179744 3.358621 4.533143 4.811673 4.094760 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736271 2.610066 0.000000 9 H 3.917621 4.593720 2.835006 0.000000 10 H 3.417735 5.344136 4.699152 2.487359 0.000000 11 H 2.158332 4.699158 5.344117 4.313910 2.481789 12 H 1.088023 2.834999 4.593707 5.005608 4.313910 13 H 3.194035 1.104844 3.001858 5.119144 5.989013 14 H 4.318315 3.001874 1.104844 3.356346 5.334866 15 S 3.760505 1.792516 1.792519 4.296093 5.651707 16 O 5.047299 2.686943 2.686929 5.460096 7.033952 17 O 3.902652 2.644832 2.644858 4.420095 5.467710 18 H 4.533097 3.628454 1.103883 2.630489 4.809166 19 H 2.756277 1.103882 3.628459 5.461867 5.872691 11 12 13 14 15 11 H 0.000000 12 H 2.487359 0.000000 13 H 5.334881 3.356406 0.000000 14 H 5.989052 5.119212 2.984797 0.000000 15 S 5.651667 4.296021 2.449376 2.449373 0.000000 16 O 7.033929 5.460065 2.877718 2.877684 1.441823 17 O 5.467614 4.419914 3.594327 3.594343 1.445741 18 H 5.872628 5.461814 4.087738 1.745636 2.460279 19 H 4.809184 2.630452 1.745637 4.087750 2.460277 16 17 18 19 16 O 0.000000 17 O 2.482979 0.000000 18 H 3.198675 2.913715 0.000000 19 H 3.198689 2.913685 4.577332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4234126 0.7421347 0.6653325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6410186701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000419 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874264083114E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141121 -0.000010267 0.001876524 2 6 0.000140934 0.000008907 0.001876780 3 6 0.000685823 -0.000052972 0.000094609 4 6 0.001586493 0.000006571 -0.002378304 5 6 0.001587033 -0.000005559 -0.002379275 6 6 0.000686598 0.000052691 0.000093160 7 6 0.000251372 -0.000352411 0.002125813 8 6 0.000251330 0.000350903 0.002125471 9 1 0.000053156 -0.000004675 0.000020941 10 1 0.000176145 -0.000006960 -0.000374986 11 1 0.000176218 0.000007148 -0.000375154 12 1 0.000053277 0.000004643 0.000020721 13 1 0.000083064 -0.000168720 0.000204973 14 1 0.000083103 0.000168532 0.000205002 15 16 -0.002087729 0.000000342 -0.000327586 16 8 0.000176389 0.000000646 -0.003726280 17 8 -0.004097183 0.000001342 0.000333328 18 1 0.000026416 -0.000038252 0.000292078 19 1 0.000026440 0.000038088 0.000292185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097183 RMS 0.001106377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003825023 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.56539 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685712 -0.713064 -0.458818 2 6 0 0.685767 0.713269 -0.458460 3 6 0 1.833382 1.414653 -0.109816 4 6 0 2.970953 0.697249 0.293744 5 6 0 2.970885 -0.697594 0.293440 6 6 0 1.833255 -1.414710 -0.110465 7 6 0 -0.678455 -1.306287 -0.613981 8 6 0 -0.678364 1.306672 -0.613252 9 1 0 1.840866 2.502659 -0.106981 10 1 0 3.855859 1.240647 0.623608 11 1 0 3.855732 -1.241223 0.623083 12 1 0 1.840642 -2.502719 -0.108127 13 1 0 -0.947675 -1.500798 -1.667791 14 1 0 -0.947599 1.501808 -1.666942 15 16 0 -1.648802 0.000015 0.136261 16 8 0 -3.009245 0.000213 -0.341693 17 8 0 -1.414488 -0.000414 1.562860 18 1 0 -0.782254 2.287285 -0.116702 19 1 0 -0.782431 -2.287176 -0.117997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426333 0.000000 3 C 2.442566 1.389429 0.000000 4 C 2.788846 2.405857 1.404136 0.000000 5 C 2.405857 2.788844 2.432718 1.394842 0.000000 6 C 1.389428 2.442565 2.829363 2.432717 1.404136 7 C 1.495641 2.442108 3.737248 4.261021 3.809410 8 C 2.442107 1.495641 2.563976 3.809403 4.261008 9 H 3.434974 2.158637 1.088036 2.167299 3.417440 10 H 3.877946 3.390942 2.158380 1.089565 2.156147 11 H 3.390942 3.877944 3.417707 2.156147 1.089565 12 H 2.158636 3.434974 3.917379 3.417440 2.167299 13 H 2.179471 3.005445 4.319886 4.902517 4.454961 14 H 3.005483 2.179474 3.188431 4.454959 4.902549 15 S 2.512480 2.512496 3.766611 4.674727 4.674705 16 O 3.764995 3.764996 5.050291 6.054123 6.054113 17 O 3.000982 3.001025 3.917769 4.618385 4.618331 18 H 3.357687 2.179314 2.757369 4.096736 4.812875 19 H 2.179319 3.357706 4.532778 4.812922 4.096759 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.737238 2.612959 0.000000 9 H 3.917379 4.594791 2.834293 0.000000 10 H 3.417706 5.345887 4.700358 2.487294 0.000000 11 H 2.158380 4.700363 5.345869 4.313853 2.481870 12 H 1.088036 2.834288 4.594780 5.005378 4.313853 13 H 3.188455 1.104911 3.011057 5.122476 5.986649 14 H 4.319936 3.011073 1.104911 3.348242 5.328043 15 S 3.766569 1.791888 1.791891 4.301184 5.663741 16 O 5.050275 2.685826 2.685812 5.462683 7.042736 17 O 3.917663 2.643045 2.643069 4.432953 5.495360 18 H 4.532735 3.629300 1.104064 2.631965 4.812026 19 H 2.757365 1.104063 3.629305 5.461166 5.874457 11 12 13 14 15 11 H 0.000000 12 H 2.487294 0.000000 13 H 5.328058 3.348299 0.000000 14 H 5.986687 5.122541 3.002605 0.000000 15 S 5.663706 4.301118 2.449209 2.449206 0.000000 16 O 7.042717 5.462657 2.874307 2.874275 1.441959 17 O 5.495271 4.432787 3.592517 3.592531 1.445713 18 H 5.874399 5.461116 4.096683 1.745726 2.458963 19 H 4.812044 2.631932 1.745726 4.096695 2.458961 16 17 18 19 16 O 0.000000 17 O 2.484064 0.000000 18 H 3.200126 2.907613 0.000000 19 H 3.200139 2.907587 4.574461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4284715 0.7401082 0.6631168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5381815091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000416 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879931696039E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.75D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178637 -0.000006282 0.001764070 2 6 0.000178473 0.000005064 0.001764306 3 6 0.000693840 -0.000052315 0.000046975 4 6 0.001518848 0.000007791 -0.002288093 5 6 0.001519320 -0.000006833 -0.002289006 6 6 0.000694505 0.000052087 0.000045622 7 6 0.000265594 -0.000291715 0.002033511 8 6 0.000265546 0.000290304 0.002033114 9 1 0.000054698 -0.000004571 0.000014464 10 1 0.000166276 -0.000006489 -0.000357848 11 1 0.000166340 0.000006664 -0.000358006 12 1 0.000054800 0.000004546 0.000014258 13 1 0.000077739 -0.000149622 0.000193961 14 1 0.000077776 0.000149438 0.000193974 15 16 -0.001995685 0.000000300 -0.000168805 16 8 0.000239400 0.000000594 -0.003592086 17 8 -0.004209839 0.000001185 0.000405036 18 1 0.000026853 -0.000036144 0.000272220 19 1 0.000026879 0.000035998 0.000272331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004209839 RMS 0.001079249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003636396 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.80957 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686526 -0.713031 -0.450647 2 6 0 0.686580 0.713230 -0.450288 3 6 0 1.836637 1.414520 -0.109717 4 6 0 2.978104 0.697221 0.283030 5 6 0 2.978038 -0.697561 0.282722 6 6 0 1.836513 -1.414579 -0.110373 7 6 0 -0.677128 -1.307549 -0.604420 8 6 0 -0.677037 1.307927 -0.603692 9 1 0 1.843961 2.502539 -0.106336 10 1 0 3.866179 1.240696 0.604112 11 1 0 3.866057 -1.241263 0.603578 12 1 0 1.843742 -2.502599 -0.107493 13 1 0 -0.943535 -1.509061 -1.657722 14 1 0 -0.943458 1.510061 -1.656872 15 16 0 -1.652259 0.000016 0.136054 16 8 0 -3.008397 0.000215 -0.354404 17 8 0 -1.429662 -0.000410 1.564490 18 1 0 -0.780708 2.285803 -0.101369 19 1 0 -0.780883 -2.285703 -0.102658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426262 0.000000 3 C 2.442430 1.389398 0.000000 4 C 2.788983 2.406054 1.404178 0.000000 5 C 2.406054 2.788981 2.432631 1.394782 0.000000 6 C 1.389398 2.442429 2.829099 2.432631 1.404178 7 C 1.495543 2.442745 3.738102 4.262322 3.810426 8 C 2.442744 1.495542 2.563967 3.810419 4.262310 9 H 3.434836 2.158578 1.088048 2.167270 3.417329 10 H 3.878113 3.391141 2.158428 1.089558 2.156137 11 H 3.391141 3.878112 3.417677 2.156137 1.089558 12 H 2.158578 3.434835 3.917127 3.417329 2.167270 13 H 2.178943 3.008945 4.321227 4.900352 4.450010 14 H 3.008980 2.178946 3.183039 4.450008 4.900382 15 S 2.514471 2.514485 3.772747 4.684864 4.684845 16 O 3.764364 3.764364 5.053166 6.060555 6.060546 17 O 3.007799 3.007838 3.933663 4.642977 4.642927 18 H 3.356750 2.178913 2.758568 4.098783 4.814162 19 H 2.178917 3.356768 4.532451 4.814205 4.098805 6 7 8 9 10 6 C 0.000000 7 C 2.563968 0.000000 8 C 3.738093 2.615476 0.000000 9 H 3.917127 4.595731 2.833706 0.000000 10 H 3.417677 5.347499 4.701502 2.487238 0.000000 11 H 2.158428 4.701508 5.347482 4.313803 2.481958 12 H 1.088048 2.833702 4.595721 5.005138 4.313803 13 H 3.183062 1.105000 3.019507 5.125413 5.984180 14 H 4.321274 3.019521 1.105000 3.340490 5.321392 15 S 3.772709 1.791341 1.791344 4.306382 5.675520 16 O 5.053152 2.684691 2.684678 5.465212 7.051053 17 O 3.933566 2.641796 2.641818 4.446686 5.523460 18 H 4.532411 3.629871 1.104227 2.633607 4.814926 19 H 2.758565 1.104226 3.629875 5.460502 5.876241 11 12 13 14 15 11 H 0.000000 12 H 2.487238 0.000000 13 H 5.321406 3.340545 0.000000 14 H 5.984216 5.125475 3.019121 0.000000 15 S 5.675487 4.306323 2.448924 2.448922 0.000000 16 O 7.051036 5.465189 2.870575 2.870545 1.442103 17 O 5.523378 4.446533 3.590960 3.590973 1.445676 18 H 5.876186 5.460455 4.104843 1.745810 2.457802 19 H 4.814943 2.633576 1.745810 4.104855 2.457801 16 17 18 19 16 O 0.000000 17 O 2.484866 0.000000 18 H 3.201646 2.902239 0.000000 19 H 3.201658 2.902216 4.571506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4332085 0.7380330 0.6609213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4307565246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885434629329E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.53D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203101 -0.000003316 0.001668306 2 6 0.000202958 0.000002207 0.001668520 3 6 0.000691748 -0.000051432 0.000006596 4 6 0.001449389 0.000008744 -0.002204780 5 6 0.001449807 -0.000007827 -0.002205635 6 6 0.000692328 0.000051248 0.000005334 7 6 0.000273232 -0.000250900 0.001963629 8 6 0.000273185 0.000249561 0.001963210 9 1 0.000055276 -0.000004453 0.000008755 10 1 0.000156795 -0.000006077 -0.000342241 11 1 0.000156850 0.000006243 -0.000342388 12 1 0.000055364 0.000004433 0.000008563 13 1 0.000072939 -0.000136674 0.000186426 14 1 0.000072974 0.000136496 0.000186431 15 16 -0.001905999 0.000000260 -0.000054051 16 8 0.000300234 0.000000561 -0.003475619 17 8 -0.004255023 0.000001062 0.000442434 18 1 0.000027408 -0.000035005 0.000258200 19 1 0.000027435 0.000034871 0.000258311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255023 RMS 0.001052796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003531479 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 8.05376 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687459 -0.712987 -0.442677 2 6 0 0.687513 0.713181 -0.442317 3 6 0 1.839961 1.414385 -0.109794 4 6 0 2.985117 0.697199 0.272401 5 6 0 2.985053 -0.697535 0.272089 6 6 0 1.839840 -1.414444 -0.110456 7 6 0 -0.675738 -1.308686 -0.594891 8 6 0 -0.675647 1.309058 -0.594166 9 1 0 1.847160 2.502414 -0.105979 10 1 0 3.876200 1.240746 0.584894 11 1 0 3.876081 -1.241304 0.584352 12 1 0 1.846946 -2.502476 -0.107148 13 1 0 -0.939524 -1.516926 -1.647653 14 1 0 -0.939445 1.517916 -1.646802 15 16 0 -1.655650 0.000016 0.136016 16 8 0 -3.007310 0.000217 -0.367079 17 8 0 -1.445347 -0.000406 1.566269 18 1 0 -0.779085 2.284271 -0.086317 19 1 0 -0.779259 -2.284179 -0.087599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426169 0.000000 3 C 2.442291 1.389387 0.000000 4 C 2.789121 2.406255 1.404212 0.000000 5 C 2.406256 2.789120 2.432545 1.394734 0.000000 6 C 1.389387 2.442290 2.828829 2.432545 1.404212 7 C 1.495437 2.443292 3.738874 4.263523 3.811371 8 C 2.443292 1.495437 2.563980 3.811365 4.263512 9 H 3.434688 2.158532 1.088060 2.167238 3.417223 10 H 3.878279 3.391344 2.158474 1.089552 2.156136 11 H 3.391344 3.878277 3.417646 2.156136 1.089552 12 H 2.158532 3.434687 3.916868 3.417222 2.167238 13 H 2.178384 3.012218 4.322399 4.898139 4.445123 14 H 3.012252 2.178387 3.177768 4.445121 4.898168 15 S 2.516629 2.516642 3.778910 4.694826 4.694808 16 O 3.763735 3.763734 5.055899 6.066622 6.066614 17 O 3.015377 3.015413 3.950199 4.667951 4.667905 18 H 3.355786 2.178524 2.759829 4.100816 4.815429 19 H 2.178529 3.355803 4.532128 4.815469 4.100837 6 7 8 9 10 6 C 0.000000 7 C 2.563981 0.000000 8 C 3.738866 2.617744 0.000000 9 H 3.916868 4.596579 2.833193 0.000000 10 H 3.417646 5.348984 4.702569 2.487190 0.000000 11 H 2.158474 4.702575 5.348970 4.313757 2.482050 12 H 1.088060 2.833190 4.596570 5.004891 4.313757 13 H 3.177790 1.105104 3.027483 5.128105 5.981657 14 H 4.322444 3.027497 1.105104 3.332948 5.314859 15 S 3.778876 1.790853 1.790855 4.311640 5.687026 16 O 5.055887 2.683534 2.683522 5.467637 7.058886 17 O 3.950110 2.640929 2.640949 4.461068 5.551794 18 H 4.532091 3.630244 1.104378 2.635363 4.817795 19 H 2.759827 1.104377 3.630248 5.459844 5.877980 11 12 13 14 15 11 H 0.000000 12 H 2.487190 0.000000 13 H 5.314872 3.333000 0.000000 14 H 5.981691 5.128164 3.034841 0.000000 15 S 5.686997 4.311586 2.448555 2.448553 0.000000 16 O 7.058872 5.467618 2.866589 2.866561 1.442252 17 O 5.551719 4.460928 3.589566 3.589578 1.445632 18 H 5.877929 5.459801 4.112494 1.745890 2.456750 19 H 4.817810 2.635335 1.745890 4.112506 2.456749 16 17 18 19 16 O 0.000000 17 O 2.485471 0.000000 18 H 3.203236 2.897360 0.000000 19 H 3.203246 2.897339 4.568451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4376712 0.7359391 0.6587559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3207835364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890783568019E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218425 -0.000001135 0.001585000 2 6 0.000218297 0.000000110 0.001585199 3 6 0.000682397 -0.000050492 -0.000026912 4 6 0.001380009 0.000009494 -0.002127441 5 6 0.001380380 -0.000008608 -0.002128238 6 6 0.000682907 0.000050344 -0.000028085 7 6 0.000276262 -0.000223454 0.001908369 8 6 0.000276218 0.000222173 0.001907953 9 1 0.000055107 -0.000004338 0.000003922 10 1 0.000147720 -0.000005728 -0.000327987 11 1 0.000147767 0.000005887 -0.000328124 12 1 0.000055184 0.000004322 0.000003743 13 1 0.000068592 -0.000127864 0.000181184 14 1 0.000068624 0.000127691 0.000181185 15 16 -0.001819193 0.000000224 0.000028691 16 8 0.000358002 0.000000540 -0.003370573 17 8 -0.004252643 0.000000961 0.000455877 18 1 0.000027959 -0.000034524 0.000248064 19 1 0.000027986 0.000034398 0.000248173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252643 RMS 0.001026410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483798 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 8.29796 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688480 -0.712935 -0.434876 2 6 0 0.688533 0.713124 -0.434516 3 6 0 1.843324 1.414247 -0.110025 4 6 0 2.991980 0.697182 0.261846 5 6 0 2.991918 -0.697514 0.261530 6 6 0 1.843205 -1.414307 -0.110692 7 6 0 -0.674302 -1.309744 -0.585349 8 6 0 -0.674211 1.310110 -0.584626 9 1 0 1.850428 2.502287 -0.105876 10 1 0 3.885922 1.240797 0.565923 11 1 0 3.885807 -1.241347 0.565373 12 1 0 1.850218 -2.502350 -0.107055 13 1 0 -0.935637 -1.524568 -1.637519 14 1 0 -0.935556 1.525548 -1.636668 15 16 0 -1.658975 0.000016 0.136107 16 8 0 -3.005985 0.000219 -0.379733 17 8 0 -1.461401 -0.000402 1.568127 18 1 0 -0.777386 2.282683 -0.071378 19 1 0 -0.777559 -2.282599 -0.072654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426058 0.000000 3 C 2.442150 1.389392 0.000000 4 C 2.789259 2.406458 1.404237 0.000000 5 C 2.406459 2.789258 2.432459 1.394697 0.000000 6 C 1.389392 2.442149 2.828554 2.432459 1.404237 7 C 1.495326 2.443781 3.739586 4.264636 3.812243 8 C 2.443780 1.495325 2.563996 3.812237 4.264626 9 H 3.434533 2.158497 1.088071 2.167202 3.417121 10 H 3.878441 3.391550 2.158518 1.089547 2.156142 11 H 3.391550 3.878439 3.417613 2.156143 1.089547 12 H 2.158497 3.434532 3.916604 3.417121 2.167202 13 H 2.177810 3.015362 4.323482 4.895911 4.440281 14 H 3.015394 2.177813 3.172569 4.440279 4.895938 15 S 2.518902 2.518913 3.785066 4.704597 4.704581 16 O 3.763071 3.763071 5.058460 6.072312 6.072305 17 O 3.023527 3.023560 3.967195 4.693144 4.693102 18 H 3.354790 2.178142 2.761122 4.102801 4.816643 19 H 2.178147 3.354806 4.531787 4.816681 4.102819 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.739578 2.619854 0.000000 9 H 3.916604 4.597362 2.832718 0.000000 10 H 3.417613 5.350358 4.703550 2.487149 0.000000 11 H 2.158518 4.703555 5.350345 4.313716 2.482144 12 H 1.088071 2.832715 4.597354 5.004637 4.313716 13 H 3.172590 1.105218 3.035181 5.130658 5.979117 14 H 4.323524 3.035194 1.105218 3.325514 5.308402 15 S 3.785034 1.790405 1.790407 4.316922 5.698259 16 O 5.058450 2.682355 2.682343 5.469926 7.066236 17 O 3.967113 2.640333 2.640351 4.475930 5.580220 18 H 4.531752 3.630471 1.104521 2.637200 4.820594 19 H 2.761120 1.104521 3.630475 5.459172 5.879639 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 5.308415 3.325563 0.000000 14 H 5.979149 5.130713 3.050116 0.000000 15 S 5.698232 4.316874 2.448126 2.448124 0.000000 16 O 7.066223 5.469910 2.862401 2.862376 1.442403 17 O 5.580152 4.475801 3.588269 3.588279 1.445586 18 H 5.879592 5.459131 4.119830 1.745967 2.455771 19 H 4.820608 2.637174 1.745968 4.119841 2.455771 16 17 18 19 16 O 0.000000 17 O 2.485940 0.000000 18 H 3.204899 2.892807 0.000000 19 H 3.204909 2.892788 4.565282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4418976 0.7338471 0.6566265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2096879564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.895984876665E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.22D-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 0.000227367 0.000000436 0.001511198 2 6 0.000227250 -0.000001395 0.001511381 3 6 0.000667935 -0.000049550 -0.000054283 4 6 0.001311843 0.000010085 -0.002055179 5 6 0.001312174 -0.000009223 -0.002055918 6 6 0.000668384 0.000049430 -0.000055370 7 6 0.000276076 -0.000204858 0.001862364 8 6 0.000276035 0.000203627 0.001861963 9 1 0.000054377 -0.000004231 -0.000000067 10 1 0.000139059 -0.000005438 -0.000314905 11 1 0.000139101 0.000005590 -0.000315033 12 1 0.000054444 0.000004219 -0.000000233 13 1 0.000064642 -0.000121773 0.000177416 14 1 0.000064673 0.000121606 0.000177415 15 16 -0.001735463 0.000000193 0.000088186 16 8 0.000412261 0.000000525 -0.003272674 17 8 -0.004217063 0.000000877 0.000452761 18 1 0.000028439 -0.000034485 0.000240436 19 1 0.000028466 0.000034365 0.000240542 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217063 RMS 0.000999930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003477497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 8.54216 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689565 -0.712875 -0.427217 2 6 0 0.689618 0.713059 -0.426855 3 6 0 1.846700 1.414108 -0.110388 4 6 0 2.998687 0.697171 0.251355 5 6 0 2.998626 -0.697498 0.251036 6 6 0 1.846584 -1.414168 -0.111060 7 6 0 -0.672833 -1.310753 -0.575761 8 6 0 -0.672742 1.311112 -0.575040 9 1 0 1.853733 2.502158 -0.105992 10 1 0 3.895354 1.240849 0.547166 11 1 0 3.895241 -1.241390 0.546608 12 1 0 1.853527 -2.502222 -0.107181 13 1 0 -0.931867 -1.532108 -1.627274 14 1 0 -0.931783 1.533078 -1.626422 15 16 0 -1.662231 0.000017 0.136296 16 8 0 -3.004422 0.000221 -0.392376 17 8 0 -1.477724 -0.000399 1.570011 18 1 0 -0.775615 2.281031 -0.056438 19 1 0 -0.775786 -2.280955 -0.057707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425934 0.000000 3 C 2.442007 1.389410 0.000000 4 C 2.789396 2.406662 1.404254 0.000000 5 C 2.406663 2.789395 2.432373 1.394668 0.000000 6 C 1.389410 2.442006 2.828276 2.432373 1.404254 7 C 1.495210 2.444230 3.740252 4.265670 3.813041 8 C 2.444230 1.495209 2.564001 3.813036 4.265661 9 H 3.434372 2.158470 1.088082 2.167164 3.417023 10 H 3.878600 3.391758 2.158559 1.089542 2.156154 11 H 3.391758 3.878598 3.417577 2.156154 1.089542 12 H 2.158470 3.434371 3.916337 3.417023 2.167164 13 H 2.177228 3.018442 4.324531 4.893688 4.435470 14 H 3.018471 2.177231 3.167410 4.435469 4.893714 15 S 2.521251 2.521262 3.791188 4.714172 4.714158 16 O 3.762348 3.762347 5.060828 6.077619 6.077613 17 O 3.032109 3.032139 3.984516 4.718444 4.718406 18 H 3.353759 2.177762 2.762427 4.104717 4.817786 19 H 2.177766 3.353774 4.531412 4.817821 4.104734 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740246 2.621866 0.000000 9 H 3.916336 4.598098 2.832256 0.000000 10 H 3.417577 5.351632 4.704443 2.487113 0.000000 11 H 2.158559 4.704447 5.351620 4.313676 2.482239 12 H 1.088082 2.832254 4.598092 5.004380 4.313676 13 H 3.167429 1.105339 3.042736 5.133144 5.976582 14 H 4.324570 3.042749 1.105339 3.318120 5.301993 15 S 3.791160 1.789987 1.789989 4.322201 5.709223 16 O 5.060820 2.681155 2.681144 5.472054 7.073104 17 O 3.984441 2.639927 2.639944 4.491145 5.608643 18 H 4.531380 3.630588 1.104659 2.639095 4.823304 19 H 2.762425 1.104659 3.630592 5.458468 5.881200 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 5.302005 3.318166 0.000000 14 H 5.976613 5.133195 3.065186 0.000000 15 S 5.709199 4.322157 2.447656 2.447654 0.000000 16 O 7.073093 5.472040 2.858057 2.858033 1.442557 17 O 5.608580 4.491027 3.587021 3.587031 1.445538 18 H 5.881157 5.458431 4.126980 1.746044 2.454844 19 H 4.823317 2.639071 1.746045 4.126990 2.454843 16 17 18 19 16 O 0.000000 17 O 2.486317 0.000000 18 H 3.206639 2.888463 0.000000 19 H 3.206647 2.888446 4.561986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4459178 0.7317707 0.6545369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0984614159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901042759321E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231843 0.000001553 0.001444779 2 6 0.000231739 -0.000002457 0.001444947 3 6 0.000649975 -0.000048620 -0.000076355 4 6 0.001245543 0.000010567 -0.001987201 5 6 0.001245839 -0.000009725 -0.001987889 6 6 0.000650373 0.000048524 -0.000077361 7 6 0.000273656 -0.000192024 0.001822003 8 6 0.000273619 0.000190836 0.001821625 9 1 0.000053237 -0.000004133 -0.000003297 10 1 0.000130808 -0.000005198 -0.000302822 11 1 0.000130846 0.000005345 -0.000302940 12 1 0.000053297 0.000004123 -0.000003450 13 1 0.000061043 -0.000117423 0.000174566 14 1 0.000061071 0.000117262 0.000174566 15 16 -0.001654857 0.000000165 0.000130800 16 8 0.000462800 0.000000516 -0.003179146 17 8 -0.004158479 0.000000805 0.000438317 18 1 0.000028811 -0.000034738 0.000234379 19 1 0.000028836 0.000034623 0.000234480 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158479 RMS 0.000973377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003502780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 8.78637 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690697 -0.712809 -0.419676 2 6 0 0.690749 0.712989 -0.419314 3 6 0 1.850074 1.413967 -0.110865 4 6 0 3.005236 0.697163 0.240918 5 6 0 3.005176 -0.697485 0.240595 6 6 0 1.849960 -1.414028 -0.111543 7 6 0 -0.671339 -1.311734 -0.566107 8 6 0 -0.671248 1.312087 -0.565388 9 1 0 1.857054 2.502028 -0.106295 10 1 0 3.904504 1.240901 0.528592 11 1 0 3.904395 -1.241434 0.528027 12 1 0 1.856852 -2.502092 -0.107492 13 1 0 -0.928205 -1.539626 -1.616888 14 1 0 -0.928119 1.540586 -1.616035 15 16 0 -1.665420 0.000017 0.136562 16 8 0 -3.002623 0.000223 -0.405014 17 8 0 -1.494244 -0.000396 1.571882 18 1 0 -0.773775 2.279309 -0.041422 19 1 0 -0.773944 -2.279242 -0.042685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425798 0.000000 3 C 2.441863 1.389441 0.000000 4 C 2.789533 2.406866 1.404265 0.000000 5 C 2.406866 2.789532 2.432286 1.394648 0.000000 6 C 1.389440 2.441863 2.827995 2.432286 1.404265 7 C 1.495090 2.444654 3.740884 4.266633 3.813769 8 C 2.444654 1.495090 2.563989 3.813764 4.266625 9 H 3.434206 2.158450 1.088093 2.167122 3.416929 10 H 3.878756 3.391966 2.158597 1.089537 2.156171 11 H 3.391967 3.878755 3.417539 2.156171 1.089537 12 H 2.158450 3.434206 3.916066 3.416929 2.167122 13 H 2.176645 3.021501 4.325581 4.891484 4.430680 14 H 3.021528 2.176648 3.162266 4.430680 4.891508 15 S 2.523651 2.523661 3.797259 4.723551 4.723537 16 O 3.761548 3.761547 5.062990 6.082542 6.082537 17 O 3.041021 3.041049 4.002065 4.743772 4.743737 18 H 3.352690 2.177382 2.763733 4.106559 4.818850 19 H 2.177386 3.352704 4.530995 4.818881 4.106575 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740879 2.623821 0.000000 9 H 3.916066 4.598801 2.831790 0.000000 10 H 3.417539 5.352817 4.705249 2.487082 0.000000 11 H 2.158597 4.705254 5.352806 4.313638 2.482334 12 H 1.088093 2.831789 4.598795 5.004120 4.313638 13 H 3.162284 1.105465 3.050237 5.135613 5.974068 14 H 4.325618 3.050249 1.105465 3.310721 5.295610 15 S 3.797233 1.789590 1.789592 4.327454 5.719925 16 O 5.062983 2.679938 2.679928 5.474004 7.079499 17 O 4.001997 2.639655 2.639670 4.506617 5.636999 18 H 4.530965 3.630617 1.104794 2.641036 4.825920 19 H 2.763731 1.104794 3.630621 5.457723 5.882656 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 5.295620 3.310763 0.000000 14 H 5.974097 5.135661 3.080213 0.000000 15 S 5.719903 4.327414 2.447156 2.447154 0.000000 16 O 7.079490 5.473993 2.853592 2.853570 1.442711 17 O 5.636942 4.506509 3.585789 3.585797 1.445491 18 H 5.882616 5.457688 4.134030 1.746121 2.453953 19 H 4.825932 2.641013 1.746122 4.134040 2.453952 16 17 18 19 16 O 0.000000 17 O 2.486629 0.000000 18 H 3.208457 2.884248 0.000000 19 H 3.208465 2.884232 4.558551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4497553 0.7297191 0.6524889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9877915834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.905960332963E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233210 0.000002311 0.001384199 2 6 0.000233117 -0.000003169 0.001384356 3 6 0.000629674 -0.000047700 -0.000093957 4 6 0.001181469 0.000010949 -0.001922823 5 6 0.001181734 -0.000010125 -0.001923458 6 6 0.000630030 0.000047625 -0.000094884 7 6 0.000269687 -0.000182871 0.001784915 8 6 0.000269655 0.000181722 0.001784562 9 1 0.000051807 -0.000004042 -0.000005876 10 1 0.000122956 -0.000005000 -0.000291583 11 1 0.000122989 0.000005142 -0.000291692 12 1 0.000051859 0.000004034 -0.000006017 13 1 0.000057752 -0.000114155 0.000172263 14 1 0.000057779 0.000114000 0.000172265 15 16 -0.001577349 0.000000142 0.000161124 16 8 0.000509554 0.000000509 -0.003088245 17 8 -0.004084068 0.000000740 0.000416234 18 1 0.000029061 -0.000035182 0.000229261 19 1 0.000029085 0.000035070 0.000229357 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084068 RMS 0.000946832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003551099 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 9.03057 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691864 -0.712740 -0.412238 2 6 0 0.691916 0.712915 -0.411874 3 6 0 1.853432 1.413825 -0.111441 4 6 0 3.011627 0.697158 0.230525 5 6 0 3.011568 -0.697476 0.230199 6 6 0 1.853320 -1.413887 -0.112123 7 6 0 -0.669827 -1.312700 -0.556375 8 6 0 -0.669736 1.313047 -0.555658 9 1 0 1.860372 2.501896 -0.106755 10 1 0 3.913384 1.240952 0.510173 11 1 0 3.913277 -1.241477 0.509602 12 1 0 1.860174 -2.501961 -0.107962 13 1 0 -0.924643 -1.547175 -1.606342 14 1 0 -0.924555 1.548126 -1.605489 15 16 0 -1.668543 0.000017 0.136886 16 8 0 -3.000591 0.000225 -0.417648 17 8 0 -1.510911 -0.000393 1.573711 18 1 0 -0.771872 2.277514 -0.026283 19 1 0 -0.772040 -2.277454 -0.027540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425654 0.000000 3 C 2.441720 1.389480 0.000000 4 C 2.789669 2.407070 1.404268 0.000000 5 C 2.407070 2.789668 2.432199 1.394634 0.000000 6 C 1.389480 2.441720 2.827712 2.432199 1.404268 7 C 1.494968 2.445064 3.741489 4.267533 3.814429 8 C 2.445064 1.494968 2.563955 3.814425 4.267526 9 H 3.434038 2.158436 1.088103 2.167078 3.416837 10 H 3.878910 3.392175 2.158632 1.089532 2.156191 11 H 3.392175 3.878909 3.417497 2.156191 1.089533 12 H 2.158435 3.434037 3.915793 3.416837 2.167078 13 H 2.176066 3.024569 4.326656 4.889307 4.425904 14 H 3.024594 2.176068 3.157123 4.425903 4.889330 15 S 2.526080 2.526089 3.803265 4.732733 4.732721 16 O 3.760661 3.760660 5.064935 6.087085 6.087081 17 O 3.050188 3.050214 4.019770 4.769074 4.769043 18 H 3.351582 2.176999 2.765037 4.108325 4.819831 19 H 2.177003 3.351594 4.530528 4.819860 4.108340 6 7 8 9 10 6 C 0.000000 7 C 2.563955 0.000000 8 C 3.741484 2.625747 0.000000 9 H 3.915793 4.599479 2.831312 0.000000 10 H 3.417497 5.353922 4.705973 2.487054 0.000000 11 H 2.158632 4.705977 5.353913 4.313601 2.482429 12 H 1.088103 2.831310 4.599474 5.003857 4.313601 13 H 3.157139 1.105595 3.057741 5.138097 5.971582 14 H 4.326690 3.057752 1.105595 3.303286 5.289238 15 S 3.803242 1.789210 1.789212 4.332667 5.730372 16 O 5.064929 2.678708 2.678699 5.475763 7.085429 17 O 4.019708 2.639477 2.639491 4.522275 5.665247 18 H 4.530501 3.630571 1.104928 2.643016 4.828444 19 H 2.765035 1.104928 3.630574 5.456928 5.884005 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 5.289247 3.303326 0.000000 14 H 5.971609 5.138142 3.095301 0.000000 15 S 5.730353 4.332631 2.446638 2.446636 0.000000 16 O 7.085421 5.475753 2.849035 2.849015 1.442865 17 O 5.665195 4.522176 3.584548 3.584555 1.445446 18 H 5.883969 5.456896 4.141034 1.746199 2.453086 19 H 4.828454 2.642995 1.746199 4.141044 2.453086 16 17 18 19 16 O 0.000000 17 O 2.486897 0.000000 18 H 3.210358 2.880108 0.000000 19 H 3.210365 2.880094 4.554968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4534285 0.7276983 0.6504838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8781538206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910740157848E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.04D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232404 0.000002787 0.001328312 2 6 0.000232319 -0.000003603 0.001328457 3 6 0.000607881 -0.000046791 -0.000107840 4 6 0.001119786 0.000011247 -0.001861467 5 6 0.001120021 -0.000010440 -0.001862053 6 6 0.000608198 0.000046734 -0.000108692 7 6 0.000264648 -0.000176011 0.001749578 8 6 0.000264620 0.000174896 0.001749255 9 1 0.000050177 -0.000003956 -0.000007909 10 1 0.000115483 -0.000004835 -0.000281054 11 1 0.000115512 0.000004973 -0.000281154 12 1 0.000050224 0.000003951 -0.000008039 13 1 0.000054734 -0.000111533 0.000170267 14 1 0.000054760 0.000111384 0.000170270 15 16 -0.001502869 0.000000122 0.000182460 16 8 0.000552564 0.000000502 -0.002998918 17 8 -0.003998860 0.000000683 0.000389099 18 1 0.000029188 -0.000035746 0.000224669 19 1 0.000029210 0.000035637 0.000224760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998860 RMS 0.000920383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003621917 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 9.27478 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693057 -0.712666 -0.404886 2 6 0 0.693108 0.712837 -0.404522 3 6 0 1.856764 1.413683 -0.112102 4 6 0 3.017861 0.697156 0.220168 5 6 0 3.017804 -0.697470 0.219839 6 6 0 1.856654 -1.413745 -0.112789 7 6 0 -0.668301 -1.313659 -0.546557 8 6 0 -0.668211 1.314000 -0.545842 9 1 0 1.863676 2.501764 -0.107350 10 1 0 3.922002 1.241003 0.491887 11 1 0 3.921898 -1.241519 0.491309 12 1 0 1.863481 -2.501829 -0.108566 13 1 0 -0.921173 -1.554787 -1.595625 14 1 0 -0.921084 1.555729 -1.594771 15 16 0 -1.671600 0.000018 0.137257 16 8 0 -2.998328 0.000227 -0.430277 17 8 0 -1.527686 -0.000391 1.575477 18 1 0 -0.769912 2.275640 -0.010991 19 1 0 -0.770079 -2.275588 -0.012242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425503 0.000000 3 C 2.441577 1.389529 0.000000 4 C 2.789804 2.407272 1.404265 0.000000 5 C 2.407273 2.789803 2.432111 1.394626 0.000000 6 C 1.389529 2.441576 2.827428 2.432111 1.404265 7 C 1.494844 2.445464 3.742072 4.268376 3.815026 8 C 2.445464 1.494844 2.563896 3.815022 4.268370 9 H 3.433866 2.158426 1.088113 2.167031 3.416748 10 H 3.879061 3.392384 2.158664 1.089528 2.156215 11 H 3.392384 3.879060 3.417453 2.156215 1.089528 12 H 2.158425 3.433866 3.915519 3.416748 2.167031 13 H 2.175492 3.027664 4.327770 4.887161 4.421136 14 H 3.027687 2.175494 3.151971 4.421135 4.887182 15 S 2.528525 2.528533 3.809197 4.741721 4.741710 16 O 3.759679 3.759678 5.066657 6.091249 6.091246 17 O 3.059555 3.059578 4.037577 4.794312 4.794283 18 H 3.350433 2.176614 2.766337 4.110021 4.820732 19 H 2.176617 3.350445 4.530011 4.820758 4.110034 6 7 8 9 10 6 C 0.000000 7 C 2.563897 0.000000 8 C 3.742068 2.627660 0.000000 9 H 3.915519 4.600138 2.830814 0.000000 10 H 3.417453 5.354956 4.706620 2.487029 0.000000 11 H 2.158664 4.706623 5.354948 4.313565 2.482522 12 H 1.088113 2.830813 4.600133 5.003593 4.313565 13 H 3.151986 1.105726 3.065286 5.140618 5.969129 14 H 4.327802 3.065296 1.105726 3.295798 5.282866 15 S 3.809176 1.788843 1.788844 4.337827 5.740574 16 O 5.066652 2.677470 2.677461 5.477321 7.090901 17 O 4.037520 2.639365 2.639378 4.538063 5.693358 18 H 4.529985 3.630458 1.105060 2.645033 4.830882 19 H 2.766335 1.105060 3.630461 5.456079 5.885251 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 5.282875 3.295835 0.000000 14 H 5.969154 5.140659 3.110516 0.000000 15 S 5.740556 4.337794 2.446107 2.446105 0.000000 16 O 7.090894 5.477313 2.844412 2.844394 1.443018 17 O 5.693311 4.537973 3.583280 3.583287 1.445403 18 H 5.885218 5.456050 4.148025 1.746277 2.452238 19 H 4.830891 2.645014 1.746277 4.148034 2.452238 16 17 18 19 16 O 0.000000 17 O 2.487135 0.000000 18 H 3.212342 2.876007 0.000000 19 H 3.212348 2.875994 4.551228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4569520 0.7257124 0.6485218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7698759614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915384502098E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230069 0.000003060 0.001276243 2 6 0.000229993 -0.000003839 0.001276374 3 6 0.000585226 -0.000045891 -0.000118655 4 6 0.001060526 0.000011490 -0.001802662 5 6 0.001060738 -0.000010699 -0.001803201 6 6 0.000585505 0.000045848 -0.000119437 7 6 0.000258872 -0.000170537 0.001715049 8 6 0.000258847 0.000169457 0.001714755 9 1 0.000048416 -0.000003875 -0.000009491 10 1 0.000108368 -0.000004699 -0.000271122 11 1 0.000108393 0.000004833 -0.000271213 12 1 0.000048458 0.000003871 -0.000009610 13 1 0.000051956 -0.000109271 0.000168419 14 1 0.000051980 0.000109128 0.000168425 15 16 -0.001431323 0.000000103 0.000197192 16 8 0.000591925 0.000000496 -0.002910579 17 8 -0.003906367 0.000000631 0.000358744 18 1 0.000029199 -0.000036378 0.000220343 19 1 0.000029219 0.000036272 0.000220427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906367 RMS 0.000894106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003710145 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 9.51898 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694269 -0.712590 -0.397610 2 6 0 0.694320 0.712756 -0.397246 3 6 0 1.860063 1.413541 -0.112836 4 6 0 3.023941 0.697157 0.209841 5 6 0 3.023885 -0.697466 0.209509 6 6 0 1.859955 -1.413602 -0.113528 7 6 0 -0.666765 -1.314618 -0.536650 8 6 0 -0.666675 1.314952 -0.535936 9 1 0 1.866953 2.501632 -0.108059 10 1 0 3.930368 1.241053 0.473715 11 1 0 3.930266 -1.241561 0.473131 12 1 0 1.866761 -2.501696 -0.109282 13 1 0 -0.917788 -1.562484 -1.584730 14 1 0 -0.917697 1.563415 -1.583875 15 16 0 -1.674592 0.000018 0.137664 16 8 0 -2.995837 0.000229 -0.442898 17 8 0 -1.544542 -0.000388 1.577164 18 1 0 -0.767900 2.273683 0.004470 19 1 0 -0.768066 -2.273640 0.003225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425346 0.000000 3 C 2.441434 1.389584 0.000000 4 C 2.789938 2.407474 1.404257 0.000000 5 C 2.407474 2.789937 2.432023 1.394622 0.000000 6 C 1.389584 2.441434 2.827143 2.432023 1.404257 7 C 1.494719 2.445860 3.742636 4.269168 3.815564 8 C 2.445860 1.494719 2.563814 3.815561 4.269163 9 H 3.433693 2.158419 1.088123 2.166982 3.416660 10 H 3.879210 3.392592 2.158694 1.089524 2.156241 11 H 3.392592 3.879209 3.417406 2.156241 1.089524 12 H 2.158419 3.433693 3.915244 3.416660 2.166982 13 H 2.174926 3.030797 4.328932 4.885048 4.416372 14 H 3.030818 2.174928 3.146803 4.416371 4.885067 15 S 2.530975 2.530982 3.815047 4.750518 4.750509 16 O 3.758596 3.758595 5.068151 6.095039 6.095036 17 O 3.069078 3.069100 4.055445 4.819458 4.819432 18 H 3.349244 2.176225 2.767634 4.111651 4.821556 19 H 2.176228 3.349255 4.529440 4.821580 4.111662 6 7 8 9 10 6 C 0.000000 7 C 2.563814 0.000000 8 C 3.742633 2.629570 0.000000 9 H 3.915244 4.600780 2.830293 0.000000 10 H 3.417406 5.355925 4.707193 2.487006 0.000000 11 H 2.158694 4.707196 5.355917 4.313529 2.482614 12 H 1.088124 2.830292 4.600776 5.003328 4.313529 13 H 3.146817 1.105858 3.072892 5.143187 5.966711 14 H 4.328961 3.072901 1.105858 3.288246 5.276489 15 S 3.815028 1.788486 1.788487 4.342925 5.750537 16 O 5.068147 2.676226 2.676219 5.478673 7.095924 17 O 4.055393 2.639300 2.639311 4.553941 5.721313 18 H 4.529417 3.630282 1.105193 2.647088 4.833243 19 H 2.767632 1.105192 3.630285 5.455174 5.886400 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276497 3.288280 0.000000 14 H 5.966734 5.143225 3.125899 0.000000 15 S 5.750521 4.342895 2.445569 2.445567 0.000000 16 O 7.095919 5.478667 2.839743 2.839726 1.443170 17 O 5.721270 4.553859 3.581974 3.581981 1.445363 18 H 5.886370 5.455147 4.155021 1.746356 2.451405 19 H 4.833252 2.647070 1.746356 4.155029 2.451404 16 17 18 19 16 O 0.000000 17 O 2.487349 0.000000 18 H 3.214411 2.871923 0.000000 19 H 3.214416 2.871911 4.547323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4603376 0.7237637 0.6466031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6631832048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000368 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.919895476188E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.50D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.20D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226652 0.000003185 0.001227319 2 6 0.000226584 -0.000003930 0.001227439 3 6 0.000562155 -0.000044999 -0.000126954 4 6 0.001003656 0.000011698 -0.001746020 5 6 0.001003844 -0.000010923 -0.001746517 6 6 0.000562405 0.000044969 -0.000127670 7 6 0.000252594 -0.000165862 0.001680762 8 6 0.000252574 0.000164817 0.001680498 9 1 0.000046575 -0.000003797 -0.000010706 10 1 0.000101590 -0.000004585 -0.000261692 11 1 0.000101612 0.000004715 -0.000261777 12 1 0.000046612 0.000003795 -0.000010815 13 1 0.000049386 -0.000107190 0.000166624 14 1 0.000049408 0.000107052 0.000166632 15 16 -0.001362601 0.000000087 0.000207028 16 8 0.000627778 0.000000491 -0.002822927 17 8 -0.003809049 0.000000583 0.000326463 18 1 0.000029103 -0.000037046 0.000216117 19 1 0.000029123 0.000036942 0.000216196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809049 RMS 0.000868064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003813934 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 9.76319 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695496 -0.712511 -0.390401 2 6 0 0.695547 0.712673 -0.390036 3 6 0 1.863324 1.413398 -0.113635 4 6 0 3.029869 0.697159 0.199538 5 6 0 3.029814 -0.697464 0.199203 6 6 0 1.863217 -1.413460 -0.114331 7 6 0 -0.665222 -1.315578 -0.526652 8 6 0 -0.665132 1.315906 -0.525940 9 1 0 1.870198 2.501499 -0.108865 10 1 0 3.938490 1.241103 0.455639 11 1 0 3.938390 -1.241602 0.455049 12 1 0 1.870008 -2.501564 -0.110095 13 1 0 -0.914482 -1.570275 -1.573655 14 1 0 -0.914390 1.571197 -1.572798 15 16 0 -1.677521 0.000018 0.138101 16 8 0 -2.993121 0.000232 -0.455507 17 8 0 -1.561459 -0.000385 1.578759 18 1 0 -0.765840 2.271642 0.020109 19 1 0 -0.766005 -2.271607 0.018869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425184 0.000000 3 C 2.441293 1.389646 0.000000 4 C 2.790071 2.407675 1.404244 0.000000 5 C 2.407675 2.790070 2.431934 1.394623 0.000000 6 C 1.389646 2.441293 2.826858 2.431934 1.404244 7 C 1.494592 2.446253 3.743185 4.269913 3.816047 8 C 2.446253 1.494592 2.563706 3.816045 4.269908 9 H 3.433518 2.158416 1.088133 2.166931 3.416574 10 H 3.879356 3.392799 2.158720 1.089521 2.156269 11 H 3.392799 3.879355 3.417357 2.156269 1.089521 12 H 2.158416 3.433518 3.914969 3.416574 2.166931 13 H 2.174368 3.033974 4.330147 4.882968 4.411609 14 H 3.033994 2.174370 3.141616 4.411609 4.882986 15 S 2.533421 2.533427 3.820811 4.759128 4.759119 16 O 3.757411 3.757410 5.069415 6.098459 6.098456 17 O 3.078727 3.078747 4.073343 4.844493 4.844469 18 H 3.348013 2.175834 2.768930 4.113222 4.822308 19 H 2.175837 3.348023 4.528817 4.822330 4.113233 6 7 8 9 10 6 C 0.000000 7 C 2.563707 0.000000 8 C 3.743182 2.631484 0.000000 9 H 3.914969 4.601410 2.829749 0.000000 10 H 3.417357 5.356834 4.707699 2.486985 0.000000 11 H 2.158720 4.707702 5.356828 4.313494 2.482705 12 H 1.088134 2.829748 4.601406 5.003063 4.313494 13 H 3.141629 1.105991 3.080572 5.145813 5.964329 14 H 4.330174 3.080580 1.105991 3.280624 5.270101 15 S 3.820794 1.788138 1.788139 4.347954 5.760269 16 O 5.069413 2.674982 2.674975 5.479815 7.100506 17 O 4.073296 2.639267 2.639277 4.569876 5.749099 18 H 4.528796 3.630043 1.105324 2.649182 4.835537 19 H 2.768929 1.105324 3.630047 5.454211 5.887459 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.270108 3.280654 0.000000 14 H 5.964351 5.145849 3.141472 0.000000 15 S 5.760255 4.347928 2.445027 2.445025 0.000000 16 O 7.100501 5.479810 2.835046 2.835030 1.443321 17 O 5.749060 4.569802 3.580621 3.580626 1.445326 18 H 5.887431 5.454186 4.162031 1.746437 2.450583 19 H 4.835545 2.649165 1.746437 4.162038 2.450583 16 17 18 19 16 O 0.000000 17 O 2.487548 0.000000 18 H 3.216566 2.867841 0.000000 19 H 3.216571 2.867830 4.543249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4635947 0.7218538 0.6447274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5582299951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924275103541E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.90D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222519 0.000003113 0.001181025 2 6 0.000222456 -0.000003826 0.001181137 3 6 0.000538885 -0.000044114 -0.000133222 4 6 0.000949155 0.000011792 -0.001691224 5 6 0.000949323 -0.000011033 -0.001691680 6 6 0.000539106 0.000044095 -0.000133875 7 6 0.000245973 -0.000161619 0.001646402 8 6 0.000245957 0.000160605 0.001646163 9 1 0.000044690 -0.000003721 -0.000011621 10 1 0.000095128 -0.000004489 -0.000252686 11 1 0.000095146 0.000004615 -0.000252763 12 1 0.000044723 0.000003720 -0.000011721 13 1 0.000046998 -0.000105177 0.000164822 14 1 0.000047019 0.000105044 0.000164833 15 16 -0.001296573 0.000000074 0.000213231 16 8 0.000660280 0.000000483 -0.002735849 17 8 -0.003708635 0.000000539 0.000293165 18 1 0.000028916 -0.000037726 0.000211894 19 1 0.000028934 0.000037624 0.000211970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708635 RMS 0.000842303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003931476 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.00739 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696734 -0.712431 -0.383251 2 6 0 0.696784 0.712589 -0.382884 3 6 0 1.866543 1.413255 -0.114491 4 6 0 3.035647 0.697164 0.189254 5 6 0 3.035593 -0.697464 0.188916 6 6 0 1.866437 -1.413317 -0.115190 7 6 0 -0.663673 -1.316541 -0.516563 8 6 0 -0.663583 1.316863 -0.515852 9 1 0 1.873403 2.501366 -0.109752 10 1 0 3.946375 1.241152 0.437647 11 1 0 3.946277 -1.241643 0.437052 12 1 0 1.873216 -2.501431 -0.110990 13 1 0 -0.911250 -1.578167 -1.562397 14 1 0 -0.911155 1.579080 -1.561539 15 16 0 -1.680386 0.000018 0.138562 16 8 0 -2.990182 0.000234 -0.468101 17 8 0 -1.578422 -0.000383 1.580252 18 1 0 -0.763738 2.269512 0.035928 19 1 0 -0.763901 -2.269485 0.034693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425020 0.000000 3 C 2.441152 1.389714 0.000000 4 C 2.790203 2.407874 1.404226 0.000000 5 C 2.407874 2.790202 2.431845 1.394628 0.000000 6 C 1.389713 2.441152 2.826572 2.431845 1.404226 7 C 1.494465 2.446646 3.743720 4.270614 3.816480 8 C 2.446646 1.494465 2.563575 3.816478 4.270610 9 H 3.433343 2.158416 1.088143 2.166878 3.416490 10 H 3.879500 3.393006 2.158744 1.089517 2.156298 11 H 3.393006 3.879500 3.417305 2.156299 1.089517 12 H 2.158416 3.433343 3.914694 3.416490 2.166878 13 H 2.173820 3.037200 4.331416 4.880922 4.406847 14 H 3.037218 2.173822 3.136408 4.406847 4.880939 15 S 2.535858 2.535863 3.826484 4.767552 4.767544 16 O 3.756120 3.756119 5.070448 6.101511 6.101509 17 O 3.088477 3.088494 4.091248 4.869402 4.869381 18 H 3.346741 2.175440 2.770231 4.114743 4.822993 19 H 2.175442 3.346750 4.528142 4.823014 4.114752 6 7 8 9 10 6 C 0.000000 7 C 2.563576 0.000000 8 C 3.743717 2.633403 0.000000 9 H 3.914694 4.602028 2.829180 0.000000 10 H 3.417305 5.357690 4.708142 2.486966 0.000000 11 H 2.158744 4.708145 5.357685 4.313458 2.482795 12 H 1.088143 2.829180 4.602025 5.002798 4.313458 13 H 3.136419 1.106124 3.088331 5.148500 5.961984 14 H 4.331441 3.088339 1.106124 3.272928 5.263700 15 S 3.826469 1.787798 1.787799 4.352909 5.769775 16 O 5.070446 2.673740 2.673734 5.480742 7.104651 17 O 4.091206 2.639256 2.639266 4.585843 5.776706 18 H 4.528122 3.629743 1.105456 2.651318 4.837775 19 H 2.770229 1.105456 3.629746 5.453188 5.888433 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 5.263706 3.272957 0.000000 14 H 5.962004 5.148532 3.157247 0.000000 15 S 5.769762 4.352886 2.444484 2.444483 0.000000 16 O 7.104647 5.480738 2.830334 2.830320 1.443469 17 O 5.776671 4.585776 3.579213 3.579218 1.445292 18 H 5.888408 5.453165 4.169057 1.746519 2.449772 19 H 4.837781 2.651303 1.746519 4.169064 2.449771 16 17 18 19 16 O 0.000000 17 O 2.487734 0.000000 18 H 3.218808 2.863752 0.000000 19 H 3.218812 2.863743 4.538998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4667311 0.7199836 0.6428945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4551220438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928525359329E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.80D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217813 0.000003001 0.001136943 2 6 0.000217758 -0.000003683 0.001137047 3 6 0.000515776 -0.000043238 -0.000137807 4 6 0.000896860 0.000011909 -0.001638036 5 6 0.000897009 -0.000011166 -0.001638450 6 6 0.000515970 0.000043229 -0.000138402 7 6 0.000239129 -0.000157577 0.001611802 8 6 0.000239115 0.000156594 0.001611589 9 1 0.000042790 -0.000003648 -0.000012297 10 1 0.000088962 -0.000004406 -0.000244044 11 1 0.000088978 0.000004529 -0.000244114 12 1 0.000042819 0.000003648 -0.000012388 13 1 0.000044767 -0.000103166 0.000162980 14 1 0.000044787 0.000103038 0.000162993 15 16 -0.001233115 0.000000061 0.000216698 16 8 0.000689602 0.000000477 -0.002649337 17 8 -0.003606334 0.000000499 0.000259507 18 1 0.000028649 -0.000038403 0.000207623 19 1 0.000028666 0.000038303 0.000207693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606334 RMS 0.000816857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004062512 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.25160 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697980 -0.712349 -0.376153 2 6 0 0.698030 0.712503 -0.375786 3 6 0 1.869716 1.413113 -0.115397 4 6 0 3.041276 0.697170 0.178987 5 6 0 3.041223 -0.697466 0.178647 6 6 0 1.869611 -1.413175 -0.116100 7 6 0 -0.662120 -1.317507 -0.506385 8 6 0 -0.662030 1.317823 -0.505675 9 1 0 1.876563 2.501234 -0.110711 10 1 0 3.954028 1.241200 0.419729 11 1 0 3.953932 -1.241683 0.419129 12 1 0 1.876379 -2.501299 -0.111956 13 1 0 -0.908085 -1.586161 -1.550957 14 1 0 -0.907989 1.587065 -1.550097 15 16 0 -1.683190 0.000018 0.139042 16 8 0 -2.987022 0.000236 -0.480676 17 8 0 -1.595419 -0.000381 1.581636 18 1 0 -0.761596 2.267292 0.051927 19 1 0 -0.761758 -2.267273 0.050698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424852 0.000000 3 C 2.441013 1.389786 0.000000 4 C 2.790334 2.408072 1.404204 0.000000 5 C 2.408073 2.790334 2.431755 1.394636 0.000000 6 C 1.389786 2.441013 2.826288 2.431755 1.404204 7 C 1.494338 2.447039 3.744241 4.271276 3.816866 8 C 2.447039 1.494338 2.563422 3.816864 4.271273 9 H 3.433167 2.158418 1.088153 2.166824 3.416408 10 H 3.879643 3.393212 2.158766 1.089514 2.156330 11 H 3.393212 3.879643 3.417252 2.156330 1.089514 12 H 2.158417 3.433167 3.914419 3.416408 2.166824 13 H 2.173282 3.040474 4.332742 4.878910 4.402084 14 H 3.040491 2.173284 3.131177 4.402084 4.878926 15 S 2.538280 2.538285 3.832064 4.775793 4.775787 16 O 3.754722 3.754721 5.071247 6.104199 6.104198 17 O 3.098308 3.098324 4.109141 4.894174 4.894155 18 H 3.345426 2.175044 2.771537 4.116220 4.823617 19 H 2.175046 3.345435 4.527414 4.823635 4.116228 6 7 8 9 10 6 C 0.000000 7 C 2.563423 0.000000 8 C 3.744239 2.635330 0.000000 9 H 3.914419 4.602635 2.828589 0.000000 10 H 3.417252 5.358496 4.708528 2.486948 0.000000 11 H 2.158766 4.708530 5.358492 4.313423 2.482883 12 H 1.088153 2.828588 4.602633 5.002533 4.313423 13 H 3.131187 1.106257 3.096172 5.151250 5.959674 14 H 4.332765 3.096179 1.106257 3.265160 5.257285 15 S 3.832051 1.787466 1.787467 4.357787 5.779061 16 O 5.071245 2.672504 2.672498 5.481453 7.108367 17 O 4.109103 2.639261 2.639269 4.601823 5.804128 18 H 4.527397 3.629379 1.105588 2.653500 4.839964 19 H 2.771536 1.105588 3.629382 5.452105 5.889330 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 5.257291 3.265186 0.000000 14 H 5.959693 5.151279 3.173226 0.000000 15 S 5.779050 4.357766 2.443941 2.443940 0.000000 16 O 7.108364 5.481450 2.825621 2.825608 1.443616 17 O 5.804097 4.601763 3.577745 3.577750 1.445262 18 H 5.889307 5.452085 4.176098 1.746603 2.448970 19 H 4.839970 2.653486 1.746603 4.176105 2.448970 16 17 18 19 16 O 0.000000 17 O 2.487909 0.000000 18 H 3.221138 2.859652 0.000000 19 H 3.221142 2.859644 4.534565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4697533 0.7181535 0.6411038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3539322558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932648192784E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212714 0.000002830 0.001094756 2 6 0.000212665 -0.000003483 0.001094849 3 6 0.000492937 -0.000042370 -0.000141036 4 6 0.000846699 0.000012025 -0.001586246 5 6 0.000846830 -0.000011299 -0.001586625 6 6 0.000493109 0.000042369 -0.000141576 7 6 0.000232143 -0.000153606 0.001576899 8 6 0.000232132 0.000152654 0.001576709 9 1 0.000040892 -0.000003576 -0.000012782 10 1 0.000083076 -0.000004335 -0.000235713 11 1 0.000083090 0.000004454 -0.000235777 12 1 0.000040918 0.000003577 -0.000012864 13 1 0.000042675 -0.000101117 0.000161080 14 1 0.000042694 0.000100994 0.000161095 15 16 -0.001172112 0.000000050 0.000218098 16 8 0.000715903 0.000000469 -0.002563449 17 8 -0.003503010 0.000000461 0.000225969 18 1 0.000028314 -0.000039065 0.000203273 19 1 0.000028330 0.000038967 0.000203339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503010 RMS 0.000791754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004206110 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.49581 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699232 -0.712266 -0.369104 2 6 0 0.699281 0.712416 -0.368736 3 6 0 1.872840 1.412971 -0.116348 4 6 0 3.046760 0.697178 0.168734 5 6 0 3.046707 -0.697469 0.168391 6 6 0 1.872737 -1.413033 -0.117054 7 6 0 -0.660563 -1.318477 -0.496117 8 6 0 -0.660474 1.318787 -0.495409 9 1 0 1.879676 2.501102 -0.111732 10 1 0 3.961455 1.241248 0.401876 11 1 0 3.961360 -1.241722 0.401270 12 1 0 1.879494 -2.501167 -0.112983 13 1 0 -0.904985 -1.594258 -1.539334 14 1 0 -0.904888 1.595152 -1.538472 15 16 0 -1.685933 0.000019 0.139539 16 8 0 -2.983643 0.000238 -0.493228 17 8 0 -1.612439 -0.000379 1.582904 18 1 0 -0.759418 2.264978 0.068105 19 1 0 -0.759579 -2.264968 0.066880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424682 0.000000 3 C 2.440876 1.389862 0.000000 4 C 2.790464 2.408269 1.404179 0.000000 5 C 2.408269 2.790464 2.431665 1.394647 0.000000 6 C 1.389862 2.440875 2.826004 2.431665 1.404179 7 C 1.494211 2.447433 3.744752 4.271901 3.817208 8 C 2.447433 1.494211 2.563248 3.817206 4.271898 9 H 3.432991 2.158421 1.088163 2.166768 3.416327 10 H 3.879784 3.393417 2.158785 1.089510 2.156363 11 H 3.393417 3.879783 3.417197 2.156363 1.089510 12 H 2.158421 3.432991 3.914145 3.416327 2.166768 13 H 2.172754 3.043799 4.334123 4.876931 4.397320 14 H 3.043814 2.172755 3.125924 4.397321 4.876946 15 S 2.540685 2.540689 3.837549 4.783855 4.783849 16 O 3.753217 3.753215 5.071812 6.106527 6.106526 17 O 3.108205 3.108219 4.127007 4.918801 4.918783 18 H 3.344069 2.174646 2.772855 4.117659 4.824183 19 H 2.174648 3.344077 4.526636 4.824200 4.117666 6 7 8 9 10 6 C 0.000000 7 C 2.563248 0.000000 8 C 3.744749 2.637264 0.000000 9 H 3.914145 4.603233 2.827975 0.000000 10 H 3.417197 5.359257 4.708859 2.486931 0.000000 11 H 2.158785 4.708861 5.359252 4.313387 2.482969 12 H 1.088163 2.827974 4.603231 5.002269 4.313387 13 H 3.125933 1.106390 3.104093 5.154062 5.957400 14 H 4.334144 3.104100 1.106389 3.257319 5.250856 15 S 3.837537 1.787141 1.787142 4.362583 5.788131 16 O 5.071811 2.671276 2.671271 5.481946 7.111659 17 O 4.126973 2.639276 2.639284 4.617799 5.831360 18 H 4.526620 3.628949 1.105720 2.655733 4.842114 19 H 2.772853 1.105720 3.628951 5.450963 5.890155 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250861 3.257343 0.000000 14 H 5.957417 5.154089 3.189410 0.000000 15 S 5.788121 4.362564 2.443401 2.443400 0.000000 16 O 7.111656 5.481944 2.820917 2.820906 1.443760 17 O 5.831331 4.617745 3.576214 3.576218 1.445235 18 H 5.890135 5.450944 4.183151 1.746688 2.448178 19 H 4.842119 2.655720 1.746688 4.183157 2.448177 16 17 18 19 16 O 0.000000 17 O 2.488076 0.000000 18 H 3.223556 2.855539 0.000000 19 H 3.223560 2.855531 4.529946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4726664 0.7163638 0.6393550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2547103423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936645539944E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.71D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.72D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207320 0.000002639 0.001054203 2 6 0.000207274 -0.000003265 0.001054290 3 6 0.000470501 -0.000041510 -0.000143154 4 6 0.000798564 0.000012142 -0.001535706 5 6 0.000798680 -0.000011432 -0.001536048 6 6 0.000470651 0.000041517 -0.000143642 7 6 0.000225078 -0.000149635 0.001541682 8 6 0.000225069 0.000148712 0.001541515 9 1 0.000039013 -0.000003506 -0.000013112 10 1 0.000077455 -0.000004273 -0.000227654 11 1 0.000077466 0.000004389 -0.000227709 12 1 0.000039035 0.000003507 -0.000013186 13 1 0.000040705 -0.000099011 0.000159113 14 1 0.000040721 0.000098892 0.000159130 15 16 -0.001113449 0.000000041 0.000217925 16 8 0.000739341 0.000000461 -0.002478273 17 8 -0.003399282 0.000000427 0.000192895 18 1 0.000027922 -0.000039704 0.000198833 19 1 0.000027936 0.000039608 0.000198896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399282 RMS 0.000767010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004361753 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.74001 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700488 -0.712182 -0.362099 2 6 0 0.700537 0.712328 -0.361731 3 6 0 1.875914 1.412829 -0.117340 4 6 0 3.052099 0.697188 0.158492 5 6 0 3.052047 -0.697474 0.158147 6 6 0 1.875812 -1.412891 -0.118050 7 6 0 -0.659005 -1.319450 -0.485763 8 6 0 -0.658916 1.319753 -0.485055 9 1 0 1.882739 2.500971 -0.112807 10 1 0 3.968659 1.241294 0.384080 11 1 0 3.968566 -1.241760 0.383471 12 1 0 1.882558 -2.501036 -0.114063 13 1 0 -0.901946 -1.602455 -1.527529 14 1 0 -0.901847 1.603341 -1.526666 15 16 0 -1.688615 0.000019 0.140049 16 8 0 -2.980047 0.000241 -0.505752 17 8 0 -1.629477 -0.000377 1.584050 18 1 0 -0.757208 2.262568 0.084458 19 1 0 -0.757368 -2.262566 0.083238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424510 0.000000 3 C 2.440739 1.389943 0.000000 4 C 2.790593 2.408465 1.404149 0.000000 5 C 2.408465 2.790593 2.431575 1.394661 0.000000 6 C 1.389943 2.440739 2.825721 2.431575 1.404149 7 C 1.494084 2.447827 3.745251 4.272491 3.817510 8 C 2.447827 1.494084 2.563053 3.817508 4.272489 9 H 3.432815 2.158427 1.088172 2.166712 3.416247 10 H 3.879923 3.393621 2.158803 1.089507 2.156396 11 H 3.393621 3.879922 3.417140 2.156396 1.089507 12 H 2.158427 3.432814 3.913872 3.416247 2.166711 13 H 2.172235 3.047172 4.335560 4.874986 4.392557 14 H 3.047185 2.172237 3.120650 4.392557 4.874999 15 S 2.543068 2.543072 3.842936 4.791738 4.791733 16 O 3.751602 3.751601 5.072142 6.108496 6.108496 17 O 3.118156 3.118169 4.144833 4.943274 4.943259 18 H 3.342668 2.174247 2.774186 4.119067 4.824697 19 H 2.174249 3.342675 4.525808 4.824711 4.119073 6 7 8 9 10 6 C 0.000000 7 C 2.563054 0.000000 8 C 3.745249 2.639203 0.000000 9 H 3.913872 4.603821 2.827340 0.000000 10 H 3.417140 5.359974 4.709141 2.486915 0.000000 11 H 2.158803 4.709142 5.359970 4.313351 2.483054 12 H 1.088172 2.827340 4.603819 5.002006 4.313351 13 H 3.120658 1.106522 3.112092 5.156938 5.955162 14 H 4.335579 3.112098 1.106521 3.249408 5.244413 15 S 3.842925 1.786822 1.786823 4.367295 5.796988 16 O 5.072141 2.670059 2.670054 5.482220 7.114530 17 O 4.144803 2.639298 2.639305 4.633759 5.858396 18 H 4.525794 3.628450 1.105851 2.658019 4.844233 19 H 2.774185 1.105851 3.628452 5.449760 5.890915 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244417 3.249430 0.000000 14 H 5.955178 5.156962 3.205796 0.000000 15 S 5.796980 4.367278 2.442865 2.442864 0.000000 16 O 7.114528 5.482219 2.816232 2.816222 1.443902 17 O 5.858371 4.633710 3.574617 3.574620 1.445212 18 H 5.890897 5.449742 4.190210 1.746775 2.447395 19 H 4.844238 2.658007 1.746775 4.190215 2.447395 16 17 18 19 16 O 0.000000 17 O 2.488235 0.000000 18 H 3.226064 2.851412 0.000000 19 H 3.226067 2.851405 4.525135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4754750 0.7146144 0.6376476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1574907634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000335 0.000000 0.000219 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940519331590E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201774 0.000002310 0.001015109 2 6 0.000201736 -0.000002909 0.001015186 3 6 0.000448397 -0.000040658 -0.000144401 4 6 0.000752440 0.000012148 -0.001486267 5 6 0.000752541 -0.000011455 -0.001486578 6 6 0.000448530 0.000040671 -0.000144838 7 6 0.000217970 -0.000145610 0.001506171 8 6 0.000217963 0.000144717 0.001506026 9 1 0.000037162 -0.000003436 -0.000013319 10 1 0.000072084 -0.000004218 -0.000219833 11 1 0.000072094 0.000004330 -0.000219884 12 1 0.000037181 0.000003438 -0.000013386 13 1 0.000038840 -0.000096841 0.000157080 14 1 0.000038856 0.000096727 0.000157098 15 16 -0.001057022 0.000000032 0.000216539 16 8 0.000760072 0.000000452 -0.002393898 17 8 -0.003295597 0.000000396 0.000160528 18 1 0.000027482 -0.000040318 0.000194304 19 1 0.000027496 0.000040224 0.000194362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295597 RMS 0.000742641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004529823 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.98422 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701746 -0.712098 -0.355135 2 6 0 0.701795 0.712239 -0.354767 3 6 0 1.878936 1.412689 -0.118369 4 6 0 3.057294 0.697198 0.148260 5 6 0 3.057243 -0.697479 0.147913 6 6 0 1.878835 -1.412751 -0.119082 7 6 0 -0.657446 -1.320424 -0.475322 8 6 0 -0.657357 1.320722 -0.474616 9 1 0 1.885748 2.500840 -0.113929 10 1 0 3.975646 1.241340 0.366339 11 1 0 3.975554 -1.241797 0.365725 12 1 0 1.885568 -2.500905 -0.115191 13 1 0 -0.898965 -1.610750 -1.515544 14 1 0 -0.898865 1.611627 -1.514678 15 16 0 -1.691237 0.000019 0.140571 16 8 0 -2.976234 0.000243 -0.518245 17 8 0 -1.646524 -0.000375 1.585071 18 1 0 -0.754966 2.260060 0.100983 19 1 0 -0.755126 -2.260067 0.099768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424337 0.000000 3 C 2.440605 1.390027 0.000000 4 C 2.790722 2.408658 1.404117 0.000000 5 C 2.408658 2.790721 2.431486 1.394678 0.000000 6 C 1.390027 2.440605 2.825439 2.431486 1.404117 7 C 1.493958 2.448222 3.745739 4.273049 3.817774 8 C 2.448223 1.493958 2.562841 3.817772 4.273047 9 H 3.432639 2.158434 1.088182 2.166654 3.416169 10 H 3.880060 3.393824 2.158818 1.089504 2.156431 11 H 3.393824 3.880060 3.417082 2.156431 1.089504 12 H 2.158434 3.432639 3.913600 3.416169 2.166653 13 H 2.171727 3.050593 4.337051 4.873074 4.387793 14 H 3.050605 2.171729 3.115354 4.387794 4.873086 15 S 2.545428 2.545432 3.848224 4.799445 4.799440 16 O 3.749877 3.749876 5.072237 6.110110 6.110109 17 O 3.128150 3.128162 4.162611 4.967589 4.967575 18 H 3.341224 2.173848 2.775535 4.120449 4.825161 19 H 2.173849 3.341231 4.524931 4.825175 4.120455 6 7 8 9 10 6 C 0.000000 7 C 2.562841 0.000000 8 C 3.745737 2.641147 0.000000 9 H 3.913600 4.604400 2.826686 0.000000 10 H 3.417082 5.360651 4.709376 2.486900 0.000000 11 H 2.158818 4.709378 5.360648 4.313316 2.483137 12 H 1.088182 2.826686 4.604399 5.001745 4.313316 13 H 3.115362 1.106653 3.120166 5.159876 5.952960 14 H 4.337069 3.120171 1.106653 3.241429 5.237957 15 S 3.848214 1.786510 1.786511 4.371922 5.805637 16 O 5.072236 2.668854 2.668850 5.482274 7.116983 17 O 4.162583 2.639323 2.639330 4.649690 5.885233 18 H 4.524917 3.627879 1.105983 2.660363 4.846329 19 H 2.775534 1.105983 3.627881 5.448496 5.891614 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237961 3.241448 0.000000 14 H 5.952974 5.159898 3.222377 0.000000 15 S 5.805629 4.371907 2.442332 2.442332 0.000000 16 O 7.116982 5.482273 2.811575 2.811565 1.444042 17 O 5.885210 4.649647 3.572949 3.572952 1.445192 18 H 5.891597 5.448481 4.197269 1.746864 2.446622 19 H 4.846333 2.660352 1.746864 4.197274 2.446621 16 17 18 19 16 O 0.000000 17 O 2.488387 0.000000 18 H 3.228660 2.847272 0.000000 19 H 3.228663 2.847266 4.520127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4781829 0.7129054 0.6359812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0622975950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944271498101E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196068 0.000001979 0.000977295 2 6 0.000196033 -0.000002553 0.000977366 3 6 0.000426823 -0.000039815 -0.000144903 4 6 0.000708174 0.000012173 -0.001437862 5 6 0.000708263 -0.000011497 -0.001438141 6 6 0.000426936 0.000039834 -0.000145294 7 6 0.000210856 -0.000141524 0.001470414 8 6 0.000210850 0.000140660 0.001470287 9 1 0.000035346 -0.000003368 -0.000013427 10 1 0.000066951 -0.000004168 -0.000212225 11 1 0.000066959 0.000004277 -0.000212271 12 1 0.000035363 0.000003370 -0.000013487 13 1 0.000037070 -0.000094602 0.000154981 14 1 0.000037084 0.000094491 0.000155000 15 16 -0.001002753 0.000000024 0.000214211 16 8 0.000778244 0.000000443 -0.002310417 17 8 -0.003192287 0.000000367 0.000129045 18 1 0.000027004 -0.000040902 0.000189686 19 1 0.000027016 0.000040811 0.000189741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192287 RMS 0.000718656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004710786 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.22843 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703006 -0.712013 -0.348210 2 6 0 0.703055 0.712150 -0.347842 3 6 0 1.881904 1.412549 -0.119433 4 6 0 3.062347 0.697210 0.138038 5 6 0 3.062296 -0.697486 0.137689 6 6 0 1.881804 -1.412611 -0.120148 7 6 0 -0.655887 -1.321401 -0.464798 8 6 0 -0.655797 1.321692 -0.464092 9 1 0 1.888701 2.500710 -0.115094 10 1 0 3.982418 1.241385 0.348646 11 1 0 3.982327 -1.241833 0.348029 12 1 0 1.888524 -2.500775 -0.116360 13 1 0 -0.896040 -1.619141 -1.503377 14 1 0 -0.895938 1.620009 -1.502509 15 16 0 -1.693800 0.000019 0.141103 16 8 0 -2.972207 0.000246 -0.530704 17 8 0 -1.663576 -0.000373 1.585963 18 1 0 -0.752697 2.257451 0.117676 19 1 0 -0.752855 -2.257466 0.116465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424163 0.000000 3 C 2.440472 1.390113 0.000000 4 C 2.790849 2.408851 1.404082 0.000000 5 C 2.408851 2.790849 2.431396 1.394697 0.000000 6 C 1.390113 2.440472 2.825160 2.431396 1.404082 7 C 1.493832 2.448618 3.746217 4.273577 3.818003 8 C 2.448618 1.493832 2.562611 3.818001 4.273575 9 H 3.432464 2.158443 1.088191 2.166595 3.416092 10 H 3.880195 3.394025 2.158831 1.089501 2.156467 11 H 3.394025 3.880195 3.417022 2.156467 1.089501 12 H 2.158443 3.432463 3.913330 3.416092 2.166595 13 H 2.171229 3.054060 4.338596 4.871196 4.383032 14 H 3.054071 2.171231 3.110040 4.383032 4.871207 15 S 2.547762 2.547766 3.853411 4.806976 4.806971 16 O 3.748041 3.748040 5.072095 6.111368 6.111368 17 O 3.138179 3.138189 4.180330 4.991739 4.991727 18 H 3.339736 2.173447 2.776905 4.121811 4.825581 19 H 2.173449 3.339742 4.524004 4.825593 4.121816 6 7 8 9 10 6 C 0.000000 7 C 2.562611 0.000000 8 C 3.746216 2.643093 0.000000 9 H 3.913330 4.604970 2.826014 0.000000 10 H 3.417022 5.361290 4.709568 2.486886 0.000000 11 H 2.158831 4.709570 5.361287 4.313280 2.483218 12 H 1.088191 2.826014 4.604969 5.001485 4.313280 13 H 3.110047 1.106783 3.128311 5.162875 5.950794 14 H 4.338612 3.128315 1.106783 3.233384 5.231490 15 S 3.853403 1.786205 1.786206 4.376461 5.814079 16 O 5.072095 2.667665 2.667661 5.482106 7.119024 17 O 4.180305 2.639351 2.639356 4.665586 5.911867 18 H 4.523993 3.627234 1.106114 2.662769 4.848407 19 H 2.776904 1.106114 3.627236 5.447172 5.892256 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231494 3.233402 0.000000 14 H 5.950807 5.162895 3.239149 0.000000 15 S 5.814072 4.376448 2.441805 2.441804 0.000000 16 O 7.119023 5.482106 2.806951 2.806943 1.444178 17 O 5.911847 4.665547 3.571210 3.571213 1.445176 18 H 5.892241 5.447158 4.204322 1.746954 2.445858 19 H 4.848410 2.662760 1.746954 4.204326 2.445858 16 17 18 19 16 O 0.000000 17 O 2.488533 0.000000 18 H 3.231346 2.843121 0.000000 19 H 3.231349 2.843116 4.514917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4807935 0.7112367 0.6343554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9691496909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000323 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947903972103E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190275 0.000001601 0.000940650 2 6 0.000190244 -0.000002150 0.000940714 3 6 0.000405736 -0.000038977 -0.000144807 4 6 0.000665729 0.000012151 -0.001390400 5 6 0.000665807 -0.000011493 -0.001390652 6 6 0.000405835 0.000039002 -0.000145159 7 6 0.000203756 -0.000137378 0.001434441 8 6 0.000203753 0.000136542 0.001434333 9 1 0.000033571 -0.000003300 -0.000013456 10 1 0.000062048 -0.000004123 -0.000204812 11 1 0.000062056 0.000004228 -0.000204854 12 1 0.000033586 0.000003303 -0.000013510 13 1 0.000035389 -0.000092299 0.000152816 14 1 0.000035402 0.000092193 0.000152837 15 16 -0.000950511 0.000000017 0.000211173 16 8 0.000793928 0.000000434 -0.002227953 17 8 -0.003089602 0.000000339 0.000098611 18 1 0.000026493 -0.000041454 0.000184987 19 1 0.000026505 0.000041364 0.000185040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089602 RMS 0.000695061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004902998 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.47263 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704265 -0.711928 -0.341323 2 6 0 0.704314 0.712061 -0.340954 3 6 0 1.884817 1.412410 -0.120529 4 6 0 3.067258 0.697223 0.127825 5 6 0 3.067208 -0.697494 0.127474 6 6 0 1.884718 -1.412472 -0.121247 7 6 0 -0.654327 -1.322377 -0.454191 8 6 0 -0.654238 1.322663 -0.453486 9 1 0 1.891598 2.500581 -0.116298 10 1 0 3.988977 1.241429 0.331000 11 1 0 3.988887 -1.241869 0.330379 12 1 0 1.891422 -2.500645 -0.117569 13 1 0 -0.893169 -1.627623 -1.491030 14 1 0 -0.893066 1.628482 -1.490159 15 16 0 -1.696303 0.000019 0.141643 16 8 0 -2.967967 0.000248 -0.543125 17 8 0 -1.680628 -0.000371 1.586722 18 1 0 -0.750401 2.254738 0.134532 19 1 0 -0.750558 -2.254762 0.133325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423989 0.000000 3 C 2.440341 1.390203 0.000000 4 C 2.790975 2.409041 1.404044 0.000000 5 C 2.409041 2.790975 2.431306 1.394717 0.000000 6 C 1.390203 2.440341 2.824882 2.431306 1.404044 7 C 1.493708 2.449014 3.746685 4.274076 3.818199 8 C 2.449014 1.493708 2.562366 3.818198 4.274074 9 H 3.432289 2.158453 1.088200 2.166535 3.416017 10 H 3.880329 3.394225 2.158843 1.089498 2.156503 11 H 3.394225 3.880329 3.416962 2.156503 1.089498 12 H 2.158453 3.432289 3.913062 3.416017 2.166535 13 H 2.170742 3.057573 4.340194 4.869351 4.378274 14 H 3.057583 2.170743 3.104708 4.378274 4.869361 15 S 2.550069 2.550071 3.858498 4.814332 4.814329 16 O 3.746092 3.746091 5.071716 6.112274 6.112273 17 O 3.148235 3.148244 4.197983 5.015720 5.015709 18 H 3.338203 2.173048 2.778300 4.123157 4.825958 19 H 2.173049 3.338208 4.523030 4.825968 4.123161 6 7 8 9 10 6 C 0.000000 7 C 2.562366 0.000000 8 C 3.746684 2.645040 0.000000 9 H 3.913062 4.605532 2.825327 0.000000 10 H 3.416962 5.361894 4.709720 2.486873 0.000000 11 H 2.158843 4.709722 5.361892 4.313244 2.483298 12 H 1.088200 2.825326 4.605530 5.001227 4.313244 13 H 3.104714 1.106912 3.136522 5.165935 5.948664 14 H 4.340208 3.136527 1.106912 3.225276 5.225015 15 S 3.858490 1.785906 1.785907 4.380911 5.822316 16 O 5.071716 2.666491 2.666488 5.481717 7.120653 17 O 4.197961 2.639378 2.639383 4.681436 5.938294 18 H 4.523019 3.626511 1.106245 2.665242 4.850474 19 H 2.778298 1.106245 3.626513 5.445787 5.892846 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.225018 3.225292 0.000000 14 H 5.948676 5.165953 3.256106 0.000000 15 S 5.822310 4.380899 2.441283 2.441282 0.000000 16 O 7.120652 5.481717 2.802369 2.802362 1.444312 17 O 5.938276 4.681402 3.569397 3.569399 1.445164 18 H 5.892832 5.445774 4.211361 1.747046 2.445105 19 H 4.850477 2.665233 1.747046 4.211365 2.445105 16 17 18 19 16 O 0.000000 17 O 2.488672 0.000000 18 H 3.234122 2.838961 0.000000 19 H 3.234124 2.838956 4.509501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833096 0.7096080 0.6327699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8780584577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000316 0.000000 0.000242 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951418689351E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184405 0.000001208 0.000905067 2 6 0.000184379 -0.000001733 0.000905124 3 6 0.000385213 -0.000038149 -0.000144208 4 6 0.000625017 0.000012132 -0.001343844 5 6 0.000625083 -0.000011492 -0.001344072 6 6 0.000385299 0.000038178 -0.000144521 7 6 0.000196687 -0.000133155 0.001398317 8 6 0.000196682 0.000132345 0.001398225 9 1 0.000031839 -0.000003234 -0.000013418 10 1 0.000057364 -0.000004081 -0.000197574 11 1 0.000057370 0.000004183 -0.000197611 12 1 0.000031851 0.000003237 -0.000013467 13 1 0.000033785 -0.000089933 0.000150596 14 1 0.000033798 0.000089833 0.000150617 15 16 -0.000900267 0.000000011 0.000207556 16 8 0.000807304 0.000000424 -0.002146549 17 8 -0.002987734 0.000000315 0.000069284 18 1 0.000025957 -0.000041973 0.000180215 19 1 0.000025967 0.000041885 0.000180262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987734 RMS 0.000671865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005110238 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.71684 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705524 -0.711842 -0.334471 2 6 0 0.705572 0.711972 -0.334101 3 6 0 1.887674 1.412273 -0.121655 4 6 0 3.072029 0.697237 0.117620 5 6 0 3.071980 -0.697503 0.117267 6 6 0 1.887575 -1.412334 -0.122375 7 6 0 -0.652769 -1.323353 -0.443502 8 6 0 -0.652680 1.323633 -0.442798 9 1 0 1.894437 2.500453 -0.117536 10 1 0 3.995327 1.241473 0.313399 11 1 0 3.995238 -1.241904 0.312775 12 1 0 1.894262 -2.500517 -0.118812 13 1 0 -0.890351 -1.636195 -1.478502 14 1 0 -0.890247 1.637045 -1.477628 15 16 0 -1.698746 0.000019 0.142191 16 8 0 -2.963513 0.000251 -0.555506 17 8 0 -1.697676 -0.000369 1.587345 18 1 0 -0.748080 2.251920 0.151548 19 1 0 -0.748236 -2.251953 0.150345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423814 0.000000 3 C 2.440212 1.390295 0.000000 4 C 2.791100 2.409229 1.404003 0.000000 5 C 2.409229 2.791099 2.431217 1.394740 0.000000 6 C 1.390295 2.440212 2.824607 2.431217 1.404003 7 C 1.493584 2.449410 3.747144 4.274548 3.818364 8 C 2.449410 1.493584 2.562106 3.818363 4.274547 9 H 3.432116 2.158464 1.088209 2.166475 3.415943 10 H 3.880461 3.394423 2.158852 1.089496 2.156540 11 H 3.394423 3.880461 3.416900 2.156540 1.089496 12 H 2.158464 3.432116 3.912797 3.415943 2.166475 13 H 2.170265 3.061129 4.341844 4.867541 4.373520 14 H 3.061138 2.170266 3.099360 4.373521 4.867550 15 S 2.552345 2.552348 3.863481 4.821515 4.821512 16 O 3.744031 3.744030 5.071100 6.112827 6.112827 17 O 3.158312 3.158320 4.215563 5.039527 5.039517 18 H 3.336625 2.172648 2.779721 4.124491 4.826295 19 H 2.172649 3.336630 4.522008 4.826305 4.124495 6 7 8 9 10 6 C 0.000000 7 C 2.562106 0.000000 8 C 3.747143 2.646986 0.000000 9 H 3.912797 4.606084 2.824625 0.000000 10 H 3.416900 5.362464 4.709835 2.486861 0.000000 11 H 2.158852 4.709836 5.362462 4.313209 2.483376 12 H 1.088210 2.824625 4.606083 5.000971 4.313209 13 H 3.099365 1.107041 3.144797 5.169055 5.946572 14 H 4.341857 3.144801 1.107041 3.217108 5.218533 15 S 3.863475 1.785614 1.785615 4.385270 5.830350 16 O 5.071100 2.665335 2.665332 5.481105 7.121873 17 O 4.215544 2.639405 2.639409 4.697234 5.964510 18 H 4.521998 3.625707 1.106375 2.667784 4.852536 19 H 2.779719 1.106375 3.625708 5.444341 5.893386 11 12 13 14 15 11 H 0.000000 12 H 2.486861 0.000000 13 H 5.218535 3.217122 0.000000 14 H 5.946583 5.169071 3.273240 0.000000 15 S 5.830345 4.385260 2.440767 2.440766 0.000000 16 O 7.121873 5.481106 2.797835 2.797828 1.444443 17 O 5.964495 4.697204 3.567508 3.567510 1.445155 18 H 5.893374 5.444329 4.218381 1.747140 2.444363 19 H 4.852539 2.667776 1.747140 4.218385 2.444363 16 17 18 19 16 O 0.000000 17 O 2.488806 0.000000 18 H 3.236987 2.834794 0.000000 19 H 3.236989 2.834789 4.503873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4857337 0.7080194 0.6312243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7890349245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954817589535E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178456 0.000000864 0.000870470 2 6 0.000178432 -0.000001368 0.000870520 3 6 0.000365326 -0.000037331 -0.000143177 4 6 0.000585948 0.000012164 -0.001298153 5 6 0.000586007 -0.000011541 -0.001298354 6 6 0.000365399 0.000037363 -0.000143455 7 6 0.000189671 -0.000128890 0.001362075 8 6 0.000189671 0.000128110 0.001362000 9 1 0.000030154 -0.000003168 -0.000013329 10 1 0.000052893 -0.000004042 -0.000190504 11 1 0.000052897 0.000004140 -0.000190535 12 1 0.000030164 0.000003172 -0.000013372 13 1 0.000032253 -0.000087508 0.000148318 14 1 0.000032265 0.000087409 0.000148341 15 16 -0.000851948 0.000000007 0.000203496 16 8 0.000818437 0.000000413 -0.002066305 17 8 -0.002886832 0.000000293 0.000041168 18 1 0.000025398 -0.000042457 0.000175375 19 1 0.000025408 0.000042371 0.000175421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886832 RMS 0.000649070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005331030 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.96105 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706780 -0.711757 -0.327653 2 6 0 0.706828 0.711883 -0.327283 3 6 0 1.890473 1.412136 -0.122810 4 6 0 3.076660 0.697251 0.107423 5 6 0 3.076611 -0.697513 0.107069 6 6 0 1.890375 -1.412198 -0.123533 7 6 0 -0.651212 -1.324328 -0.432734 8 6 0 -0.651123 1.324601 -0.432030 9 1 0 1.897216 2.500327 -0.118807 10 1 0 4.001468 1.241515 0.295841 11 1 0 4.001380 -1.241937 0.295214 12 1 0 1.897042 -2.500390 -0.120087 13 1 0 -0.887584 -1.644851 -1.465794 14 1 0 -0.887478 1.645693 -1.464917 15 16 0 -1.701130 0.000019 0.142745 16 8 0 -2.958847 0.000253 -0.567842 17 8 0 -1.714714 -0.000368 1.587830 18 1 0 -0.745735 2.248993 0.168719 19 1 0 -0.745891 -2.249035 0.167521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423640 0.000000 3 C 2.440085 1.390388 0.000000 4 C 2.791223 2.409416 1.403961 0.000000 5 C 2.409416 2.791223 2.431129 1.394764 0.000000 6 C 1.390388 2.440085 2.824334 2.431129 1.403961 7 C 1.493461 2.449806 3.747593 4.274995 3.818500 8 C 2.449806 1.493461 2.561833 3.818499 4.274993 9 H 3.431944 2.158475 1.088219 2.166414 3.415870 10 H 3.880591 3.394620 2.158861 1.089493 2.156577 11 H 3.394620 3.880591 3.416838 2.156577 1.089493 12 H 2.158475 3.431944 3.912533 3.415870 2.166414 13 H 2.169798 3.064727 4.343545 4.865766 4.368774 14 H 3.064735 2.169799 3.093997 4.368774 4.865774 15 S 2.554590 2.554592 3.868360 4.828526 4.828523 16 O 3.741854 3.741853 5.070245 6.113030 6.113030 17 O 3.168404 3.168411 4.233065 5.063155 5.063147 18 H 3.335001 2.172250 2.781171 4.125817 4.826596 19 H 2.172251 3.335005 4.520939 4.826604 4.125820 6 7 8 9 10 6 C 0.000000 7 C 2.561833 0.000000 8 C 3.747592 2.648929 0.000000 9 H 3.912533 4.606627 2.823910 0.000000 10 H 3.416837 5.363003 4.709915 2.486849 0.000000 11 H 2.158861 4.709916 5.363001 4.313173 2.483452 12 H 1.088219 2.823910 4.606627 5.000717 4.313173 13 H 3.094002 1.107168 3.153130 5.172232 5.944518 14 H 4.343556 3.153134 1.107168 3.208883 5.212046 15 S 3.868355 1.785329 1.785329 4.389538 5.838183 16 O 5.070245 2.664198 2.664195 5.480269 7.122687 17 O 4.233048 2.639429 2.639433 4.712974 5.990513 18 H 4.520930 3.624818 1.106505 2.670399 4.854597 19 H 2.781170 1.106505 3.624820 5.442833 5.893880 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 5.212049 3.208896 0.000000 14 H 5.944528 5.172246 3.290545 0.000000 15 S 5.838178 4.389530 2.440257 2.440256 0.000000 16 O 7.122687 5.480270 2.793353 2.793347 1.444571 17 O 5.990499 4.712947 3.565542 3.565544 1.445150 18 H 5.893870 5.442823 4.225374 1.747235 2.443633 19 H 4.854599 2.670392 1.747235 4.225377 2.443632 16 17 18 19 16 O 0.000000 17 O 2.488934 0.000000 18 H 3.239942 2.830622 0.000000 19 H 3.239943 2.830619 4.498029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4880681 0.7064706 0.6297183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7020862861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000304 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958102615407E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172539 0.000000408 0.000836817 2 6 0.000172519 -0.000000888 0.000836864 3 6 0.000345902 -0.000036519 -0.000141818 4 6 0.000548566 0.000012085 -0.001253275 5 6 0.000548616 -0.000011480 -0.001253455 6 6 0.000345964 0.000036553 -0.000142062 7 6 0.000182716 -0.000124574 0.001325765 8 6 0.000182716 0.000123817 0.001325702 9 1 0.000028518 -0.000003103 -0.000013199 10 1 0.000048625 -0.000004005 -0.000183591 11 1 0.000048629 0.000004100 -0.000183619 12 1 0.000028527 0.000003107 -0.000013237 13 1 0.000030789 -0.000085030 0.000145991 14 1 0.000030799 0.000084936 0.000146014 15 16 -0.000805494 0.000000000 0.000199083 16 8 0.000827436 0.000000403 -0.001987273 17 8 -0.002787019 0.000000274 0.000014295 18 1 0.000024822 -0.000042904 0.000170478 19 1 0.000024831 0.000042821 0.000170521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787019 RMS 0.000626680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005566969 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 12.20525 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708033 -0.711672 -0.320869 2 6 0 0.708081 0.711794 -0.320499 3 6 0 1.893214 1.412002 -0.123992 4 6 0 3.081151 0.697267 0.097234 5 6 0 3.081102 -0.697524 0.096879 6 6 0 1.893116 -1.412062 -0.124717 7 6 0 -0.649657 -1.325300 -0.421887 8 6 0 -0.649567 1.325567 -0.421184 9 1 0 1.899934 2.500201 -0.120109 10 1 0 4.007403 1.241557 0.278325 11 1 0 4.007316 -1.241970 0.277695 12 1 0 1.899761 -2.500265 -0.121392 13 1 0 -0.884867 -1.653590 -1.452906 14 1 0 -0.884760 1.654424 -1.452026 15 16 0 -1.703456 0.000019 0.143305 16 8 0 -2.953970 0.000256 -0.580132 17 8 0 -1.731740 -0.000366 1.588175 18 1 0 -0.743368 2.245956 0.186042 19 1 0 -0.743523 -2.246007 0.184847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423466 0.000000 3 C 2.439960 1.390484 0.000000 4 C 2.791345 2.409600 1.403916 0.000000 5 C 2.409600 2.791345 2.431041 1.394790 0.000000 6 C 1.390484 2.439960 2.824064 2.431041 1.403916 7 C 1.493340 2.450200 3.748033 4.275416 3.818610 8 C 2.450200 1.493340 2.561548 3.818609 4.275415 9 H 3.431773 2.158488 1.088227 2.166353 3.415799 10 H 3.880719 3.394815 2.158867 1.089490 2.156615 11 H 3.394815 3.880719 3.416774 2.156615 1.089490 12 H 2.158488 3.431773 3.912272 3.415799 2.166353 13 H 2.169342 3.068366 4.345296 4.864027 4.364035 14 H 3.068373 2.169343 3.088622 4.364036 4.864034 15 S 2.556802 2.556804 3.873135 4.835363 4.835361 16 O 3.739562 3.739561 5.069150 6.112883 6.112883 17 O 3.178505 3.178511 4.250481 5.086601 5.086594 18 H 3.333330 2.171853 2.782655 4.127139 4.826862 19 H 2.171854 3.333334 4.519822 4.826869 4.127142 6 7 8 9 10 6 C 0.000000 7 C 2.561549 0.000000 8 C 3.748032 2.650866 0.000000 9 H 3.912272 4.607162 2.823184 0.000000 10 H 3.416774 5.363511 4.709962 2.486838 0.000000 11 H 2.158867 4.709963 5.363510 4.313138 2.483527 12 H 1.088227 2.823184 4.607161 5.000466 4.313138 13 H 3.088626 1.107293 3.161517 5.175466 5.942503 14 H 4.345306 3.161521 1.107293 3.200604 5.205559 15 S 3.873130 1.785050 1.785050 4.393713 5.845815 16 O 5.069151 2.663081 2.663079 5.479210 7.123096 17 O 4.250467 2.639451 2.639454 4.728650 6.016298 18 H 4.519814 3.623841 1.106634 2.673091 4.856662 19 H 2.782654 1.106634 3.623843 5.441264 5.894331 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 5.205561 3.200615 0.000000 14 H 5.942512 5.175479 3.308014 0.000000 15 S 5.845812 4.393706 2.439754 2.439753 0.000000 16 O 7.123096 5.479211 2.788930 2.788925 1.444696 17 O 6.016286 4.728626 3.563498 3.563499 1.445147 18 H 5.894322 5.441255 4.232332 1.747332 2.442914 19 H 4.856664 2.673085 1.747332 4.232335 2.442914 16 17 18 19 16 O 0.000000 17 O 2.489056 0.000000 18 H 3.242985 2.826450 0.000000 19 H 3.242987 2.826447 4.491963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903151 0.7049616 0.6282517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6172189590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961275712109E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166598 -0.000000025 0.000804051 2 6 0.000166579 -0.000000435 0.000804093 3 6 0.000327098 -0.000035717 -0.000140151 4 6 0.000512745 0.000012032 -0.001209210 5 6 0.000512787 -0.000011445 -0.001209370 6 6 0.000327152 0.000035755 -0.000140366 7 6 0.000175834 -0.000120223 0.001289423 8 6 0.000175835 0.000119493 0.001289371 9 1 0.000026932 -0.000003039 -0.000013033 10 1 0.000044555 -0.000003969 -0.000176829 11 1 0.000044558 0.000004061 -0.000176854 12 1 0.000026939 0.000003043 -0.000013066 13 1 0.000029387 -0.000082504 0.000143615 14 1 0.000029397 0.000082412 0.000143640 15 16 -0.000760852 -0.000000002 0.000194390 16 8 0.000834380 0.000000392 -0.001909512 17 8 -0.002688392 0.000000254 -0.000011290 18 1 0.000024230 -0.000043315 0.000165528 19 1 0.000024240 0.000043234 0.000165569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688392 RMS 0.000604695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005818799 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 12.44946 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709281 -0.711587 -0.314118 2 6 0 0.709330 0.711705 -0.313748 3 6 0 1.895895 1.411868 -0.125201 4 6 0 3.085503 0.697283 0.087054 5 6 0 3.085454 -0.697535 0.086697 6 6 0 1.895798 -1.411929 -0.125928 7 6 0 -0.648104 -1.326268 -0.410962 8 6 0 -0.648014 1.326529 -0.410260 9 1 0 1.902591 2.500077 -0.121438 10 1 0 4.013134 1.241597 0.260850 11 1 0 4.013048 -1.242002 0.260218 12 1 0 1.902418 -2.500140 -0.122724 13 1 0 -0.882200 -1.662408 -1.439837 14 1 0 -0.882092 1.663233 -1.438954 15 16 0 -1.705722 0.000019 0.143869 16 8 0 -2.948882 0.000258 -0.592372 17 8 0 -1.748749 -0.000365 1.588377 18 1 0 -0.740980 2.242806 0.203512 19 1 0 -0.741135 -2.242865 0.202321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423292 0.000000 3 C 2.439837 1.390581 0.000000 4 C 2.791466 2.409782 1.403870 0.000000 5 C 2.409782 2.791466 2.430953 1.394818 0.000000 6 C 1.390581 2.439837 2.823797 2.430953 1.403870 7 C 1.493220 2.450594 3.748464 4.275815 3.818694 8 C 2.450594 1.493220 2.561253 3.818694 4.275814 9 H 3.431603 2.158502 1.088236 2.166291 3.415730 10 H 3.880846 3.395007 2.158872 1.089488 2.156653 11 H 3.395007 3.880845 3.416711 2.156653 1.089488 12 H 2.158502 3.431603 3.912015 3.415730 2.166291 13 H 2.168897 3.072044 4.347097 4.862324 4.359308 14 H 3.072050 2.168898 3.083236 4.359308 4.862331 15 S 2.558980 2.558981 3.877804 4.842029 4.842027 16 O 3.737153 3.737152 5.067816 6.112386 6.112386 17 O 3.188611 3.188616 4.267808 5.109861 5.109854 18 H 3.331612 2.171457 2.784174 4.128459 4.827095 19 H 2.171458 3.331615 4.518659 4.827102 4.128462 6 7 8 9 10 6 C 0.000000 7 C 2.561253 0.000000 8 C 3.748463 2.652796 0.000000 9 H 3.912015 4.607687 2.822449 0.000000 10 H 3.416711 5.363991 4.709980 2.486828 0.000000 11 H 2.158872 4.709980 5.363990 4.313102 2.483600 12 H 1.088236 2.822449 4.607687 5.000218 4.313102 13 H 3.083240 1.107418 3.169955 5.178756 5.940528 14 H 4.347106 3.169957 1.107418 3.192274 5.199072 15 S 3.877800 1.784778 1.784778 4.397795 5.853249 16 O 5.067817 2.661985 2.661983 5.477925 7.123102 17 O 4.267795 2.639469 2.639472 4.744256 6.041862 18 H 4.518652 3.622774 1.106762 2.675864 4.858736 19 H 2.784172 1.106762 3.622775 5.439633 5.894742 11 12 13 14 15 11 H 0.000000 12 H 2.486828 0.000000 13 H 5.199074 3.192284 0.000000 14 H 5.940536 5.178767 3.325641 0.000000 15 S 5.853245 4.397789 2.439257 2.439257 0.000000 16 O 7.123102 5.477926 2.784570 2.784566 1.444818 17 O 6.041852 4.744235 3.561373 3.561374 1.445149 18 H 5.894734 5.439625 4.239249 1.747430 2.442207 19 H 4.858737 2.675858 1.747430 4.239252 2.442207 16 17 18 19 16 O 0.000000 17 O 2.489174 0.000000 18 H 3.246118 2.822280 0.000000 19 H 3.246119 2.822277 4.485671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4924765 0.7034921 0.6268242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5344382537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964338825436E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160667 -0.000000468 0.000772140 2 6 0.000160651 0.000000028 0.000772176 3 6 0.000308877 -0.000034924 -0.000138226 4 6 0.000478461 0.000011965 -0.001165942 5 6 0.000478497 -0.000011397 -0.001166082 6 6 0.000308922 0.000034964 -0.000138412 7 6 0.000169032 -0.000115847 0.001253086 8 6 0.000169033 0.000115142 0.001253046 9 1 0.000025396 -0.000002976 -0.000012838 10 1 0.000040677 -0.000003935 -0.000170212 11 1 0.000040680 0.000004023 -0.000170233 12 1 0.000025402 0.000002980 -0.000012867 13 1 0.000028046 -0.000079933 0.000141195 14 1 0.000028055 0.000079844 0.000141220 15 16 -0.000717975 -0.000000006 0.000189478 16 8 0.000839350 0.000000380 -0.001833070 17 8 -0.002591034 0.000000237 -0.000035565 18 1 0.000023628 -0.000043686 0.000160534 19 1 0.000023636 0.000043607 0.000160574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591034 RMS 0.000583118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006087558 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 12.69367 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710525 -0.711503 -0.307399 2 6 0 0.710573 0.711617 -0.307028 3 6 0 1.898516 1.411737 -0.126435 4 6 0 3.089716 0.697300 0.076882 5 6 0 3.089668 -0.697547 0.076524 6 6 0 1.898419 -1.411797 -0.127163 7 6 0 -0.646554 -1.327231 -0.399962 8 6 0 -0.646464 1.327486 -0.399260 9 1 0 1.905184 2.499955 -0.122794 10 1 0 4.018662 1.241637 0.243417 11 1 0 4.018576 -1.242034 0.242782 12 1 0 1.905013 -2.500017 -0.124084 13 1 0 -0.879581 -1.671300 -1.426588 14 1 0 -0.879472 1.672116 -1.425701 15 16 0 -1.707929 0.000019 0.144439 16 8 0 -2.943584 0.000261 -0.604559 17 8 0 -1.765739 -0.000363 1.588435 18 1 0 -0.738572 2.239540 0.221126 19 1 0 -0.738726 -2.239608 0.219938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423120 0.000000 3 C 2.439716 1.390679 0.000000 4 C 2.791585 2.409961 1.403822 0.000000 5 C 2.409961 2.791585 2.430867 1.394847 0.000000 6 C 1.390679 2.439716 2.823533 2.430867 1.403822 7 C 1.493101 2.450986 3.748885 4.276192 3.818755 8 C 2.450986 1.493101 2.560948 3.818755 4.276191 9 H 3.431436 2.158516 1.088245 2.166230 3.415662 10 H 3.880970 3.395197 2.158876 1.089485 2.156691 11 H 3.395197 3.880970 3.416647 2.156691 1.089485 12 H 2.158516 3.431436 3.911760 3.415662 2.166230 13 H 2.168463 3.075760 4.348946 4.860659 4.354593 14 H 3.075765 2.168463 3.077841 4.354593 4.860665 15 S 2.561121 2.561123 3.882366 4.848522 4.848520 16 O 3.734625 3.734624 5.066241 6.111541 6.111541 17 O 3.198717 3.198721 4.285040 5.132930 5.132924 18 H 3.329846 2.171064 2.785730 4.129782 4.827298 19 H 2.171064 3.329849 4.517448 4.827304 4.129785 6 7 8 9 10 6 C 0.000000 7 C 2.560948 0.000000 8 C 3.748884 2.654717 0.000000 9 H 3.911760 4.608204 2.821706 0.000000 10 H 3.416647 5.364444 4.709969 2.486818 0.000000 11 H 2.158876 4.709970 5.364443 4.313067 2.483671 12 H 1.088245 2.821706 4.608203 4.999973 4.313067 13 H 3.077845 1.107540 3.178437 5.182100 5.938595 14 H 4.348954 3.178440 1.107540 3.183896 5.192590 15 S 3.882362 1.784512 1.784512 4.401782 5.860483 16 O 5.066242 2.660910 2.660908 5.476415 7.122707 17 O 4.285029 2.639484 2.639487 4.759787 6.067201 18 H 4.517442 3.621612 1.106890 2.678721 4.860822 19 H 2.785729 1.106890 3.621613 5.437940 5.895114 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192592 3.183905 0.000000 14 H 5.938601 5.182110 3.343417 0.000000 15 S 5.860480 4.401776 2.438768 2.438768 0.000000 16 O 7.122707 5.476416 2.780279 2.780276 1.444936 17 O 6.067192 4.759769 3.559166 3.559168 1.445153 18 H 5.895107 5.437933 4.246117 1.747530 2.441513 19 H 4.860823 2.678716 1.747530 4.246120 2.441513 16 17 18 19 16 O 0.000000 17 O 2.489286 0.000000 18 H 3.249339 2.818115 0.000000 19 H 3.249340 2.818112 4.479148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4945544 0.7020621 0.6254356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4537486688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000285 0.000000 0.000279 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967293900380E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.49D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154760 -0.000000917 0.000741052 2 6 0.000154746 0.000000497 0.000741087 3 6 0.000291245 -0.000034142 -0.000136076 4 6 0.000445674 0.000011890 -0.001123458 5 6 0.000445704 -0.000011340 -0.001123583 6 6 0.000291282 0.000034184 -0.000136236 7 6 0.000162317 -0.000111459 0.001216788 8 6 0.000162319 0.000110777 0.001216757 9 1 0.000023911 -0.000002913 -0.000012619 10 1 0.000036985 -0.000003901 -0.000163737 11 1 0.000036987 0.000003986 -0.000163755 12 1 0.000023916 0.000002918 -0.000012644 13 1 0.000026761 -0.000077322 0.000138733 14 1 0.000026770 0.000077237 0.000138759 15 16 -0.000676821 -0.000000009 0.000184391 16 8 0.000842422 0.000000368 -0.001757987 17 8 -0.002495016 0.000000223 -0.000058515 18 1 0.000023015 -0.000044018 0.000155502 19 1 0.000023023 0.000043941 0.000155539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495016 RMS 0.000561948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006374546 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 12.93787 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711762 -0.711419 -0.300712 2 6 0 0.711811 0.711529 -0.300341 3 6 0 1.901075 1.411607 -0.127694 4 6 0 3.093791 0.697317 0.066719 5 6 0 3.093743 -0.697559 0.066361 6 6 0 1.900978 -1.411666 -0.128423 7 6 0 -0.645007 -1.328189 -0.388887 8 6 0 -0.644917 1.328437 -0.388185 9 1 0 1.907714 2.499834 -0.124176 10 1 0 4.023989 1.241676 0.226025 11 1 0 4.023903 -1.242064 0.225388 12 1 0 1.907543 -2.499896 -0.125468 13 1 0 -0.877010 -1.680264 -1.413158 14 1 0 -0.876901 1.681072 -1.412268 15 16 0 -1.710078 0.000019 0.145012 16 8 0 -2.938076 0.000263 -0.616692 17 8 0 -1.782704 -0.000362 1.588346 18 1 0 -0.736145 2.236156 0.238878 19 1 0 -0.736298 -2.236234 0.237694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422948 0.000000 3 C 2.439598 1.390778 0.000000 4 C 2.791703 2.410138 1.403773 0.000000 5 C 2.410138 2.791702 2.430781 1.394876 0.000000 6 C 1.390778 2.439598 2.823273 2.430781 1.403773 7 C 1.492984 2.451376 3.749297 4.276548 3.818795 8 C 2.451376 1.492984 2.560634 3.818794 4.276547 9 H 3.431270 2.158531 1.088253 2.166169 3.415595 10 H 3.881092 3.395385 2.158879 1.089483 2.156730 11 H 3.395385 3.881092 3.416582 2.156730 1.089483 12 H 2.158531 3.431270 3.911509 3.415595 2.166168 13 H 2.168039 3.079511 4.350843 4.859032 4.349893 14 H 3.079516 2.168040 3.072440 4.349893 4.859037 15 S 2.563225 2.563226 3.886820 4.854844 4.854842 16 O 3.731977 3.731977 5.064424 6.110348 6.110348 17 O 3.208817 3.208821 4.302171 5.155804 5.155799 18 H 3.328031 2.170673 2.787326 4.131110 4.827472 19 H 2.170673 3.328034 4.516192 4.827477 4.131112 6 7 8 9 10 6 C 0.000000 7 C 2.560635 0.000000 8 C 3.749297 2.656626 0.000000 9 H 3.911509 4.608711 2.820957 0.000000 10 H 3.416582 5.364871 4.709933 2.486809 0.000000 11 H 2.158879 4.709933 5.364870 4.313033 2.483740 12 H 1.088253 2.820957 4.608710 4.999731 4.313033 13 H 3.072443 1.107661 3.186960 5.185498 5.936703 14 H 4.350850 3.186963 1.107661 3.175474 5.186115 15 S 3.886817 1.784253 1.784253 4.405673 5.867520 16 O 5.064425 2.659858 2.659857 5.474679 7.121911 17 O 4.302162 2.639495 2.639497 4.775239 6.092312 18 H 4.516186 3.620352 1.107016 2.681665 4.862924 19 H 2.787325 1.107016 3.620353 5.436184 5.895450 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.186116 3.175482 0.000000 14 H 5.936709 5.185506 3.361335 0.000000 15 S 5.867518 4.405669 2.438287 2.438287 0.000000 16 O 7.121912 5.474680 2.776062 2.776058 1.445051 17 O 6.092304 4.775223 3.556878 3.556879 1.445161 18 H 5.895443 5.436178 4.252930 1.747631 2.440833 19 H 4.862925 2.681660 1.747631 4.252932 2.440833 16 17 18 19 16 O 0.000000 17 O 2.489393 0.000000 18 H 3.252648 2.813959 0.000000 19 H 3.252648 2.813956 4.472390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4965504 0.7006714 0.6240856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3751540495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000278 0.000000 0.000286 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970142878907E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148889 -0.000001372 0.000710772 2 6 0.000148879 0.000000971 0.000710799 3 6 0.000274197 -0.000033371 -0.000133726 4 6 0.000414343 0.000011806 -0.001081754 5 6 0.000414370 -0.000011274 -0.001081865 6 6 0.000274228 0.000033414 -0.000133863 7 6 0.000155697 -0.000107065 0.001180558 8 6 0.000155699 0.000106408 0.001180535 9 1 0.000022477 -0.000002852 -0.000012379 10 1 0.000033473 -0.000003869 -0.000157400 11 1 0.000033474 0.000003951 -0.000157416 12 1 0.000022482 0.000002856 -0.000012401 13 1 0.000025532 -0.000074676 0.000136232 14 1 0.000025540 0.000074593 0.000136257 15 16 -0.000637348 -0.000000012 0.000179170 16 8 0.000843665 0.000000356 -0.001684298 17 8 -0.002400394 0.000000209 -0.000080133 18 1 0.000022394 -0.000044309 0.000150438 19 1 0.000022401 0.000044234 0.000150474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400394 RMS 0.000541186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006680893 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.18208 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712993 -0.711336 -0.294057 2 6 0 0.713041 0.711442 -0.293685 3 6 0 1.903571 1.411479 -0.128976 4 6 0 3.097728 0.697335 0.056566 5 6 0 3.097680 -0.697572 0.056207 6 6 0 1.903475 -1.411538 -0.129707 7 6 0 -0.643463 -1.329139 -0.377739 8 6 0 -0.643374 1.329381 -0.377037 9 1 0 1.910180 2.499715 -0.125582 10 1 0 4.029115 1.241714 0.208674 11 1 0 4.029030 -1.242093 0.208035 12 1 0 1.910010 -2.499777 -0.126876 13 1 0 -0.874487 -1.689295 -1.399548 14 1 0 -0.874377 1.690094 -1.398654 15 16 0 -1.712167 0.000019 0.145588 16 8 0 -2.932359 0.000266 -0.628768 17 8 0 -1.799644 -0.000361 1.588110 18 1 0 -0.733700 2.232652 0.256766 19 1 0 -0.733852 -2.232739 0.255585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422778 0.000000 3 C 2.439481 1.390878 0.000000 4 C 2.791818 2.410312 1.403722 0.000000 5 C 2.410312 2.791818 2.430696 1.394907 0.000000 6 C 1.390878 2.439481 2.823017 2.430696 1.403722 7 C 1.492869 2.451763 3.749701 4.276883 3.818814 8 C 2.451763 1.492869 2.560314 3.818813 4.276883 9 H 3.431106 2.158546 1.088262 2.166107 3.415531 10 H 3.881212 3.395570 2.158880 1.089480 2.156768 11 H 3.395570 3.881212 3.416518 2.156768 1.089480 12 H 2.158546 3.431106 3.911261 3.415531 2.166107 13 H 2.167627 3.083296 4.352787 4.857444 4.345209 14 H 3.083301 2.167628 3.067035 4.345210 4.857448 15 S 2.565290 2.565291 3.891166 4.860994 4.860993 16 O 3.729209 3.729208 5.062365 6.108808 6.108808 17 O 3.218909 3.218913 4.319199 5.178479 5.178475 18 H 3.326167 2.170284 2.788964 4.132446 4.827619 19 H 2.170285 3.326170 4.514888 4.827624 4.132448 6 7 8 9 10 6 C 0.000000 7 C 2.560314 0.000000 8 C 3.749700 2.658521 0.000000 9 H 3.911261 4.609209 2.820204 0.000000 10 H 3.416518 5.365273 4.709872 2.486801 0.000000 11 H 2.158880 4.709873 5.365272 4.312998 2.483807 12 H 1.088262 2.820204 4.609208 4.999492 4.312998 13 H 3.067038 1.107780 3.195520 5.188947 5.934855 14 H 4.352793 3.195522 1.107780 3.167010 5.179650 15 S 3.891163 1.784001 1.784001 4.409469 5.874360 16 O 5.062365 2.658830 2.658828 5.472716 7.120717 17 O 4.319190 2.639501 2.639503 4.790606 6.117190 18 H 4.514884 3.618991 1.107142 2.684700 4.865046 19 H 2.788964 1.107142 3.618992 5.434365 5.895751 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179651 3.167017 0.000000 14 H 5.934860 5.188954 3.379389 0.000000 15 S 5.874358 4.409465 2.437813 2.437813 0.000000 16 O 7.120718 5.472718 2.771922 2.771919 1.445162 17 O 6.117183 4.790593 3.554506 3.554506 1.445172 18 H 5.895746 5.434359 4.259679 1.747734 2.440166 19 H 4.865047 2.684696 1.747734 4.259680 2.440166 16 17 18 19 16 O 0.000000 17 O 2.489496 0.000000 18 H 3.256043 2.809815 0.000000 19 H 3.256044 2.809813 4.465392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4984663 0.6993199 0.6227740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2986581261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972887697898E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.40D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143080 -0.000001854 0.000681273 2 6 0.000143070 0.000001471 0.000681299 3 6 0.000257705 -0.000032606 -0.000131203 4 6 0.000384449 0.000011684 -0.001040826 5 6 0.000384470 -0.000011170 -0.001040923 6 6 0.000257731 0.000032651 -0.000131322 7 6 0.000149179 -0.000102680 0.001144426 8 6 0.000149182 0.000102046 0.001144411 9 1 0.000021093 -0.000002792 -0.000012120 10 1 0.000030141 -0.000003836 -0.000151199 11 1 0.000030143 0.000003915 -0.000151213 12 1 0.000021097 0.000002796 -0.000012139 13 1 0.000024358 -0.000071998 0.000133693 14 1 0.000024366 0.000071919 0.000133719 15 16 -0.000599554 -0.000000014 0.000173831 16 8 0.000843167 0.000000344 -0.001612020 17 8 -0.002307218 0.000000197 -0.000100413 18 1 0.000021767 -0.000044557 0.000145346 19 1 0.000021774 0.000044485 0.000145380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307218 RMS 0.000520830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007007949 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.42629 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714216 -0.711253 -0.287432 2 6 0 0.714264 0.711356 -0.287061 3 6 0 1.906005 1.411353 -0.130281 4 6 0 3.101526 0.697354 0.046423 5 6 0 3.101479 -0.697586 0.046063 6 6 0 1.905909 -1.411412 -0.131013 7 6 0 -0.641924 -1.330082 -0.366519 8 6 0 -0.641835 1.330318 -0.365817 9 1 0 1.912580 2.499598 -0.127010 10 1 0 4.034042 1.241751 0.191365 11 1 0 4.033957 -1.242122 0.190724 12 1 0 1.912410 -2.499659 -0.128306 13 1 0 -0.872011 -1.698390 -1.385757 14 1 0 -0.871899 1.699181 -1.384860 15 16 0 -1.714197 0.000019 0.146167 16 8 0 -2.926433 0.000268 -0.640783 17 8 0 -1.816552 -0.000359 1.587724 18 1 0 -0.731237 2.229026 0.274783 19 1 0 -0.731389 -2.229123 0.273605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422609 0.000000 3 C 2.439367 1.390979 0.000000 4 C 2.791932 2.410483 1.403670 0.000000 5 C 2.410483 2.791932 2.430612 1.394939 0.000000 6 C 1.390979 2.439367 2.822764 2.430612 1.403670 7 C 1.492755 2.452148 3.750095 4.277200 3.818814 8 C 2.452148 1.492755 2.559987 3.818814 4.277199 9 H 3.430944 2.158561 1.088270 2.166046 3.415467 10 H 3.881330 3.395753 2.158880 1.089478 2.156807 11 H 3.395753 3.881330 3.416453 2.156807 1.089478 12 H 2.158561 3.430944 3.911017 3.415467 2.166046 13 H 2.167226 3.087114 4.354777 4.855895 4.340545 14 H 3.087118 2.167227 3.061627 4.340546 4.855899 15 S 2.567315 2.567316 3.895401 4.866972 4.866971 16 O 3.726318 3.726317 5.060062 6.106920 6.106921 17 O 3.228988 3.228991 4.336116 5.200953 5.200949 18 H 3.324253 2.169899 2.790647 4.133793 4.827741 19 H 2.169900 3.324256 4.513539 4.827744 4.133795 6 7 8 9 10 6 C 0.000000 7 C 2.559987 0.000000 8 C 3.750095 2.660399 0.000000 9 H 3.911017 4.609697 2.819447 0.000000 10 H 3.416453 5.365652 4.709790 2.486793 0.000000 11 H 2.158880 4.709790 5.365651 4.312964 2.483873 12 H 1.088270 2.819447 4.609696 4.999257 4.312964 13 H 3.061629 1.107897 3.204111 5.192446 5.933051 14 H 4.354783 3.204112 1.107897 3.158509 5.173198 15 S 3.895399 1.783756 1.783756 4.413167 5.881003 16 O 5.060063 2.657825 2.657824 5.470527 7.119127 17 O 4.336109 2.639503 2.639504 4.805885 6.141833 18 H 4.513535 3.617525 1.107266 2.687828 4.867192 19 H 2.790647 1.107266 3.617526 5.432483 5.896021 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.173199 3.158515 0.000000 14 H 5.933056 5.192452 3.397571 0.000000 15 S 5.881002 4.413163 2.437347 2.437347 0.000000 16 O 7.119127 5.470528 2.767865 2.767863 1.445270 17 O 6.141827 4.805874 3.552049 3.552050 1.445186 18 H 5.896016 5.432478 4.266357 1.747837 2.439513 19 H 4.867193 2.687824 1.747837 4.266359 2.439513 16 17 18 19 16 O 0.000000 17 O 2.489594 0.000000 18 H 3.259525 2.805687 0.000000 19 H 3.259526 2.805686 4.458149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003040 0.6980074 0.6215007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2242633133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975530286588E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.70D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137313 -0.000002313 0.000652548 2 6 0.000137305 0.000001948 0.000652570 3 6 0.000241831 -0.000031860 -0.000128518 4 6 0.000355920 0.000011585 -0.001000673 5 6 0.000355939 -0.000011089 -0.001000756 6 6 0.000241852 0.000031905 -0.000128617 7 6 0.000142764 -0.000098307 0.001108412 8 6 0.000142767 0.000097697 0.001108405 9 1 0.000019762 -0.000002732 -0.000011848 10 1 0.000026973 -0.000003805 -0.000145135 11 1 0.000026974 0.000003881 -0.000145146 12 1 0.000019765 0.000002737 -0.000011863 13 1 0.000023234 -0.000069293 0.000131117 14 1 0.000023240 0.000069216 0.000131143 15 16 -0.000563324 -0.000000016 0.000168422 16 8 0.000840949 0.000000332 -0.001541196 17 8 -0.002215539 0.000000186 -0.000119367 18 1 0.000021134 -0.000044762 0.000140235 19 1 0.000021140 0.000044692 0.000140268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215539 RMS 0.000500878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007357722 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.67050 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715430 -0.711171 -0.280838 2 6 0 0.715478 0.711271 -0.280466 3 6 0 1.908374 1.411229 -0.131609 4 6 0 3.105188 0.697373 0.036290 5 6 0 3.105140 -0.697599 0.035929 6 6 0 1.908279 -1.411287 -0.132342 7 6 0 -0.640390 -1.331015 -0.355228 8 6 0 -0.640300 1.331245 -0.354526 9 1 0 1.914915 2.499483 -0.128460 10 1 0 4.038772 1.241787 0.174097 11 1 0 4.038687 -1.242149 0.173455 12 1 0 1.914745 -2.499543 -0.129759 13 1 0 -0.869580 -1.707544 -1.371786 14 1 0 -0.869468 1.708327 -1.370884 15 16 0 -1.716169 0.000019 0.146749 16 8 0 -2.920300 0.000271 -0.652736 17 8 0 -1.833428 -0.000358 1.587186 18 1 0 -0.728759 2.225275 0.292926 19 1 0 -0.728910 -2.225381 0.291752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422443 0.000000 3 C 2.439256 1.391079 0.000000 4 C 2.792044 2.410652 1.403618 0.000000 5 C 2.410652 2.792044 2.430530 1.394972 0.000000 6 C 1.391079 2.439256 2.822516 2.430530 1.403618 7 C 1.492644 2.452529 3.750480 4.277498 3.818797 8 C 2.452529 1.492644 2.559654 3.818797 4.277498 9 H 3.430785 2.158577 1.088278 2.165986 3.415406 10 H 3.881445 3.395933 2.158879 1.089476 2.156845 11 H 3.395933 3.881445 3.416389 2.156845 1.089476 12 H 2.158577 3.430785 3.910778 3.415406 2.165986 13 H 2.166837 3.090963 4.356812 4.854388 4.335902 14 H 3.090966 2.166837 3.056219 4.335903 4.854391 15 S 2.569298 2.569299 3.899527 4.872780 4.872779 16 O 3.723303 3.723303 5.057516 6.104687 6.104687 17 O 3.239050 3.239053 4.352921 5.223220 5.223217 18 H 3.322289 2.169517 2.792377 4.135153 4.827838 19 H 2.169518 3.322291 4.512143 4.827841 4.135154 6 7 8 9 10 6 C 0.000000 7 C 2.559655 0.000000 8 C 3.750480 2.662260 0.000000 9 H 3.910778 4.610175 2.818689 0.000000 10 H 3.416389 5.366008 4.709688 2.486786 0.000000 11 H 2.158879 4.709688 5.366008 4.312931 2.483937 12 H 1.088278 2.818689 4.610175 4.999026 4.312931 13 H 3.056221 1.108013 3.212728 5.195993 5.931292 14 H 4.356817 3.212730 1.108013 3.149973 5.166763 15 S 3.899525 1.783517 1.783517 4.416767 5.887451 16 O 5.057517 2.656845 2.656844 5.468110 7.117141 17 O 4.352915 2.639500 2.639502 4.821070 6.166236 18 H 4.512140 3.615952 1.107389 2.691053 4.869365 19 H 2.792377 1.107389 3.615953 5.430537 5.896261 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166764 3.149978 0.000000 14 H 5.931296 5.195999 3.415871 0.000000 15 S 5.887449 4.416764 2.436890 2.436890 0.000000 16 O 7.117141 5.468111 2.763895 2.763893 1.445374 17 O 6.166232 4.821061 3.549507 3.549508 1.445202 18 H 5.896257 5.430533 4.272957 1.747942 2.438875 19 H 4.869365 2.691050 1.747942 4.272959 2.438875 16 17 18 19 16 O 0.000000 17 O 2.489687 0.000000 18 H 3.263092 2.801579 0.000000 19 H 3.263093 2.801578 4.450657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5020651 0.6967340 0.6202654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1519724712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978072564095E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.35D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131616 -0.000002775 0.000624579 2 6 0.000131610 0.000002427 0.000624597 3 6 0.000226533 -0.000031127 -0.000125688 4 6 0.000328741 0.000011479 -0.000961292 5 6 0.000328755 -0.000011001 -0.000961364 6 6 0.000226551 0.000031173 -0.000125772 7 6 0.000136458 -0.000093959 0.001072545 8 6 0.000136460 0.000093370 0.001072542 9 1 0.000018482 -0.000002674 -0.000011561 10 1 0.000023969 -0.000003775 -0.000139204 11 1 0.000023970 0.000003847 -0.000139213 12 1 0.000018485 0.000002678 -0.000011575 13 1 0.000022159 -0.000066563 0.000128507 14 1 0.000022165 0.000066489 0.000128532 15 16 -0.000528665 -0.000000016 0.000162957 16 8 0.000837099 0.000000319 -0.001471839 17 8 -0.002125387 0.000000176 -0.000136999 18 1 0.000020497 -0.000044922 0.000135108 19 1 0.000020503 0.000044854 0.000135139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125387 RMS 0.000481328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007731823 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.91470 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716634 -0.711091 -0.274274 2 6 0 0.716682 0.711187 -0.273902 3 6 0 1.910679 1.411107 -0.132958 4 6 0 3.108711 0.697392 0.026168 5 6 0 3.108664 -0.697614 0.025807 6 6 0 1.910583 -1.411165 -0.133692 7 6 0 -0.638860 -1.331938 -0.343868 8 6 0 -0.638770 1.332162 -0.343167 9 1 0 1.917182 2.499370 -0.129932 10 1 0 4.043305 1.241823 0.156871 11 1 0 4.043220 -1.242176 0.156228 12 1 0 1.917013 -2.499430 -0.131232 13 1 0 -0.867195 -1.716754 -1.357634 14 1 0 -0.867082 1.717529 -1.356729 15 16 0 -1.718081 0.000019 0.147333 16 8 0 -2.913959 0.000274 -0.664624 17 8 0 -1.850266 -0.000357 1.586497 18 1 0 -0.726265 2.221398 0.311190 19 1 0 -0.726415 -2.221514 0.310019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422278 0.000000 3 C 2.439147 1.391180 0.000000 4 C 2.792154 2.410817 1.403564 0.000000 5 C 2.410817 2.792154 2.430448 1.395005 0.000000 6 C 1.391180 2.439147 2.822273 2.430448 1.403564 7 C 1.492534 2.452906 3.750857 4.277779 3.818764 8 C 2.452906 1.492534 2.559318 3.818764 4.277779 9 H 3.430628 2.158594 1.088286 2.165926 3.415346 10 H 3.881558 3.396109 2.158877 1.089474 2.156883 11 H 3.396109 3.881558 3.416324 2.156883 1.089474 12 H 2.158594 3.430628 3.910542 3.415346 2.165926 13 H 2.166459 3.094841 4.358891 4.852921 4.331283 14 H 3.094844 2.166459 3.050813 4.331283 4.852924 15 S 2.571239 2.571239 3.903541 4.878415 4.878415 16 O 3.720164 3.720164 5.054726 6.102108 6.102109 17 O 3.249091 3.249093 4.369607 5.245278 5.245275 18 H 3.320274 2.169140 2.794156 4.136529 4.827914 19 H 2.169140 3.320275 4.510702 4.827916 4.136530 6 7 8 9 10 6 C 0.000000 7 C 2.559318 0.000000 8 C 3.750856 2.664099 0.000000 9 H 3.910542 4.610644 2.817931 0.000000 10 H 3.416324 5.366344 4.709567 2.486780 0.000000 11 H 2.158877 4.709567 5.366343 4.312898 2.483999 12 H 1.088286 2.817931 4.610644 4.998800 4.312898 13 H 3.050815 1.108126 3.221368 5.199588 5.929579 14 H 4.358895 3.221369 1.108126 3.141406 5.160346 15 S 3.903540 1.783285 1.783285 4.420268 5.893703 16 O 5.054726 2.655890 2.655889 5.465465 7.114760 17 O 4.369602 2.639493 2.639494 4.836159 6.190397 18 H 4.510699 3.614268 1.107510 2.694377 4.871568 19 H 2.794156 1.107510 3.614269 5.428527 5.896472 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160347 3.141411 0.000000 14 H 5.929583 5.199593 3.434283 0.000000 15 S 5.893702 4.420266 2.436441 2.436440 0.000000 16 O 7.114761 5.465466 2.760017 2.760015 1.445475 17 O 6.190393 4.836150 3.546880 3.546880 1.445222 18 H 5.896469 5.428524 4.279472 1.748047 2.438253 19 H 4.871568 2.694374 1.748047 4.279473 2.438253 16 17 18 19 16 O 0.000000 17 O 2.489776 0.000000 18 H 3.266744 2.797496 0.000000 19 H 3.266744 2.797495 4.442912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5037513 0.6954993 0.6190680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0817879096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980516436642E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125996 -0.000003238 0.000597351 2 6 0.000125991 0.000002907 0.000597368 3 6 0.000211812 -0.000030409 -0.000122728 4 6 0.000302874 0.000011364 -0.000922681 5 6 0.000302885 -0.000010903 -0.000922744 6 6 0.000211827 0.000030455 -0.000122797 7 6 0.000130263 -0.000089643 0.001036843 8 6 0.000130266 0.000089076 0.001036847 9 1 0.000017252 -0.000002616 -0.000011264 10 1 0.000021124 -0.000003745 -0.000133404 11 1 0.000021125 0.000003814 -0.000133412 12 1 0.000017254 0.000002621 -0.000011275 13 1 0.000021132 -0.000063814 0.000125863 14 1 0.000021138 0.000063742 0.000125888 15 16 -0.000495532 -0.000000019 0.000157451 16 8 0.000831673 0.000000307 -0.001403960 17 8 -0.002036798 0.000000167 -0.000153318 18 1 0.000019856 -0.000045034 0.000129970 19 1 0.000019862 0.000044969 0.000130000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036798 RMS 0.000462176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008131948 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 14.15891 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717829 -0.711011 -0.267740 2 6 0 0.717876 0.711104 -0.267368 3 6 0 1.912918 1.410988 -0.134328 4 6 0 3.112098 0.697411 0.016057 5 6 0 3.112051 -0.697628 0.015695 6 6 0 1.912822 -1.411045 -0.135063 7 6 0 -0.637335 -1.332849 -0.332440 8 6 0 -0.637245 1.333067 -0.331739 9 1 0 1.919383 2.499259 -0.131423 10 1 0 4.047642 1.241857 0.139687 11 1 0 4.047558 -1.242201 0.139043 12 1 0 1.919214 -2.499318 -0.132725 13 1 0 -0.864855 -1.726016 -1.343303 14 1 0 -0.864741 1.726782 -1.342393 15 16 0 -1.719935 0.000019 0.147918 16 8 0 -2.907412 0.000276 -0.676444 17 8 0 -1.867065 -0.000356 1.585654 18 1 0 -0.723756 2.217392 0.329570 19 1 0 -0.723906 -2.217518 0.328402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422115 0.000000 3 C 2.439040 1.391280 0.000000 4 C 2.792261 2.410978 1.403511 0.000000 5 C 2.410978 2.792261 2.430368 1.395039 0.000000 6 C 1.391280 2.439040 2.822034 2.430368 1.403511 7 C 1.492426 2.453279 3.751224 4.278044 3.818717 8 C 2.453279 1.492426 2.558979 3.818717 4.278043 9 H 3.430474 2.158610 1.088294 2.165866 3.415287 10 H 3.881669 3.396282 2.158874 1.089472 2.156921 11 H 3.396282 3.881669 3.416260 2.156921 1.089472 12 H 2.158610 3.430474 3.910312 3.415287 2.165866 13 H 2.166093 3.098746 4.361013 4.851496 4.326689 14 H 3.098748 2.166093 3.045412 4.326689 4.851499 15 S 2.573135 2.573136 3.907443 4.883880 4.883879 16 O 3.716899 3.716899 5.051690 6.099185 6.099185 17 O 3.259106 3.259108 4.386171 5.267122 5.267120 18 H 3.318207 2.168766 2.795986 4.137924 4.827968 19 H 2.168766 3.318208 4.509214 4.827971 4.137925 6 7 8 9 10 6 C 0.000000 7 C 2.558979 0.000000 8 C 3.751224 2.665916 0.000000 9 H 3.910312 4.611102 2.817175 0.000000 10 H 3.416260 5.366659 4.709430 2.486775 0.000000 11 H 2.158874 4.709431 5.366659 4.312865 2.484059 12 H 1.088294 2.817175 4.611102 4.998577 4.312865 13 H 3.045413 1.108237 3.230024 5.203228 5.927913 14 H 4.361016 3.230025 1.108237 3.132812 5.153952 15 S 3.907442 1.783060 1.783060 4.423671 5.899760 16 O 5.051691 2.654960 2.654959 5.462592 7.111988 17 O 4.386166 2.639481 2.639482 4.851145 6.214312 18 H 4.509212 3.612470 1.107630 2.697804 4.873804 19 H 2.795986 1.107630 3.612471 5.426454 5.896657 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153953 3.132816 0.000000 14 H 5.927916 5.203232 3.452798 0.000000 15 S 5.899759 4.423669 2.436000 2.436000 0.000000 16 O 7.111988 5.462593 2.756234 2.756232 1.445571 17 O 6.214308 4.851138 3.544166 3.544167 1.445244 18 H 5.896654 5.426451 4.285893 1.748152 2.437645 19 H 4.873805 2.697802 1.748152 4.285894 2.437645 16 17 18 19 16 O 0.000000 17 O 2.489862 0.000000 18 H 3.270477 2.793440 0.000000 19 H 3.270478 2.793439 4.434910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5053644 0.6943034 0.6179083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0137115442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000247 0.000000 0.000321 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982863794841E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120460 -0.000003697 0.000570854 2 6 0.000120455 0.000003381 0.000570869 3 6 0.000197666 -0.000029706 -0.000119648 4 6 0.000278282 0.000011247 -0.000884837 5 6 0.000278292 -0.000010803 -0.000884890 6 6 0.000197677 0.000029752 -0.000119706 7 6 0.000124185 -0.000085370 0.001001328 8 6 0.000124188 0.000084824 0.001001336 9 1 0.000016072 -0.000002560 -0.000010957 10 1 0.000018434 -0.000003715 -0.000127736 11 1 0.000018434 0.000003782 -0.000127742 12 1 0.000016074 0.000002565 -0.000010966 13 1 0.000020151 -0.000061049 0.000123187 14 1 0.000020157 0.000060979 0.000123211 15 16 -0.000463892 -0.000000019 0.000151920 16 8 0.000824731 0.000000295 -0.001337570 17 8 -0.001949796 0.000000159 -0.000168338 18 1 0.000019213 -0.000045100 0.000124828 19 1 0.000019218 0.000045036 0.000124856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949796 RMS 0.000443420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008557551 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 14.40312 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719012 -0.710933 -0.261235 2 6 0 0.719059 0.711022 -0.260863 3 6 0 1.915090 1.410871 -0.135718 4 6 0 3.115348 0.697431 0.005958 5 6 0 3.115301 -0.697643 0.005596 6 6 0 1.914995 -1.410928 -0.136453 7 6 0 -0.635816 -1.333748 -0.320946 8 6 0 -0.635726 1.333959 -0.320245 9 1 0 1.921515 2.499150 -0.132934 10 1 0 4.051786 1.241891 0.122545 11 1 0 4.051702 -1.242226 0.121899 12 1 0 1.921346 -2.499209 -0.134237 13 1 0 -0.862559 -1.735325 -1.328792 14 1 0 -0.862444 1.736082 -1.327878 15 16 0 -1.721729 0.000019 0.148505 16 8 0 -2.900659 0.000279 -0.688195 17 8 0 -1.883820 -0.000354 1.584656 18 1 0 -0.721234 2.213256 0.348061 19 1 0 -0.721384 -2.213391 0.346896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421955 0.000000 3 C 2.438936 1.391380 0.000000 4 C 2.792366 2.411136 1.403456 0.000000 5 C 2.411136 2.792366 2.430290 1.395073 0.000000 6 C 1.391380 2.438936 2.821800 2.430290 1.403456 7 C 1.492321 2.453647 3.751582 4.278292 3.818657 8 C 2.453647 1.492321 2.558638 3.818656 4.278292 9 H 3.430322 2.158626 1.088302 2.165807 3.415231 10 H 3.881777 3.396452 2.158871 1.089470 2.156958 11 H 3.396452 3.881777 3.416197 2.156958 1.089470 12 H 2.158626 3.430322 3.910085 3.415231 2.165807 13 H 2.165738 3.102676 4.363177 4.850114 4.322123 14 H 3.102678 2.165738 3.040017 4.322123 4.850116 15 S 2.574986 2.574987 3.911232 4.889174 4.889173 16 O 3.713507 3.713507 5.048410 6.095918 6.095918 17 O 3.269093 3.269094 4.402608 5.288749 5.288748 18 H 3.316087 2.168397 2.797869 4.139339 4.828004 19 H 2.168397 3.316089 4.507681 4.828006 4.139340 6 7 8 9 10 6 C 0.000000 7 C 2.558638 0.000000 8 C 3.751582 2.667708 0.000000 9 H 3.910085 4.611551 2.816423 0.000000 10 H 3.416197 5.366955 4.709279 2.486770 0.000000 11 H 2.158871 4.709279 5.366955 4.312834 2.484117 12 H 1.088302 2.816423 4.611551 4.998359 4.312834 13 H 3.040018 1.108345 3.238692 5.206911 5.926295 14 H 4.363179 3.238693 1.108345 3.124195 5.147583 15 S 3.911231 1.782842 1.782842 4.426973 5.905624 16 O 5.048410 2.654056 2.654056 5.459491 7.108825 17 O 4.402605 2.639464 2.639465 4.866026 6.237977 18 H 4.507679 3.610555 1.107749 2.701336 4.876077 19 H 2.797868 1.107749 3.610556 5.424316 5.896817 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147583 3.124198 0.000000 14 H 5.926298 5.206915 3.471407 0.000000 15 S 5.905623 4.426972 2.435569 2.435569 0.000000 16 O 7.108825 5.459492 2.752551 2.752549 1.445664 17 O 6.237974 4.866021 3.541366 3.541366 1.445269 18 H 5.896815 5.424313 4.292214 1.748258 2.437054 19 H 4.876078 2.701334 1.748258 4.292215 2.437054 16 17 18 19 16 O 0.000000 17 O 2.489943 0.000000 18 H 3.274292 2.789416 0.000000 19 H 3.274292 2.789416 4.426648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069061 0.6931460 0.6167861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9477475464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000241 0.000000 0.000328 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985116511102E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115015 -0.000004145 0.000545081 2 6 0.000115012 0.000003844 0.000545095 3 6 0.000184081 -0.000029018 -0.000116465 4 6 0.000254934 0.000011119 -0.000847760 5 6 0.000254942 -0.000010693 -0.000847807 6 6 0.000184091 0.000029065 -0.000116511 7 6 0.000118246 -0.000081189 0.000966016 8 6 0.000118250 0.000080664 0.000966027 9 1 0.000014945 -0.000002503 -0.000010639 10 1 0.000015892 -0.000003686 -0.000122194 11 1 0.000015892 0.000003750 -0.000122200 12 1 0.000014946 0.000002507 -0.000010647 13 1 0.000019215 -0.000058260 0.000120452 14 1 0.000019220 0.000058192 0.000120476 15 16 -0.000433713 -0.000000020 0.000146363 16 8 0.000816311 0.000000282 -0.001272697 17 8 -0.001864418 0.000000152 -0.000182012 18 1 0.000018566 -0.000045115 0.000119697 19 1 0.000018571 0.000045054 0.000119725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864418 RMS 0.000425057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009007902 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 14.64732 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720183 -0.710856 -0.254760 2 6 0 0.720231 0.710941 -0.254387 3 6 0 1.917195 1.410757 -0.137128 4 6 0 3.118462 0.697451 -0.004129 5 6 0 3.118415 -0.697657 -0.004492 6 6 0 1.917100 -1.410813 -0.137864 7 6 0 -0.634303 -1.334633 -0.309387 8 6 0 -0.634213 1.334838 -0.308686 9 1 0 1.923579 2.499044 -0.134463 10 1 0 4.055736 1.241923 0.105445 11 1 0 4.055652 -1.242250 0.104798 12 1 0 1.923410 -2.499102 -0.135767 13 1 0 -0.860307 -1.744676 -1.314102 14 1 0 -0.860191 1.745425 -1.313184 15 16 0 -1.723464 0.000019 0.149093 16 8 0 -2.893702 0.000282 -0.699873 17 8 0 -1.900528 -0.000353 1.583503 18 1 0 -0.718700 2.208988 0.366658 19 1 0 -0.718849 -2.209133 0.365496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421797 0.000000 3 C 2.438835 1.391480 0.000000 4 C 2.792469 2.411291 1.403402 0.000000 5 C 2.411291 2.792469 2.430212 1.395108 0.000000 6 C 1.391480 2.438835 2.821571 2.430212 1.403402 7 C 1.492218 2.454009 3.751930 4.278526 3.818584 8 C 2.454009 1.492218 2.558296 3.818584 4.278526 9 H 3.430174 2.158643 1.088309 2.165750 3.415176 10 H 3.881882 3.396618 2.158866 1.089468 2.156995 11 H 3.396618 3.881882 3.416134 2.156995 1.089468 12 H 2.158643 3.430174 3.909864 3.415176 2.165750 13 H 2.165396 3.106630 4.365380 4.848774 4.317586 14 H 3.106632 2.165396 3.034631 4.317586 4.848776 15 S 2.576791 2.576791 3.914908 4.894296 4.894296 16 O 3.709987 3.709987 5.044884 6.092308 6.092308 17 O 3.279047 3.279048 4.418915 5.310157 5.310155 18 H 3.313916 2.168033 2.799807 4.140778 4.828022 19 H 2.168033 3.313917 4.506103 4.828023 4.140778 6 7 8 9 10 6 C 0.000000 7 C 2.558296 0.000000 8 C 3.751930 2.669472 0.000000 9 H 3.909864 4.611988 2.815675 0.000000 10 H 3.416134 5.367233 4.709115 2.486766 0.000000 11 H 2.158866 4.709115 5.367233 4.312802 2.484173 12 H 1.088309 2.815675 4.611988 4.998146 4.312802 13 H 3.034632 1.108451 3.247366 5.210636 5.924725 14 H 4.365382 3.247367 1.108451 3.115557 5.141241 15 S 3.914907 1.782631 1.782631 4.430175 5.911293 16 O 5.044884 2.653179 2.653179 5.456161 7.105272 17 O 4.418912 2.639444 2.639444 4.880798 6.261389 18 H 4.506101 3.608520 1.107866 2.704976 4.878390 19 H 2.799806 1.107866 3.608520 5.422114 5.896955 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.141242 3.115560 0.000000 14 H 5.924727 5.210639 3.490101 0.000000 15 S 5.911292 4.430174 2.435146 2.435146 0.000000 16 O 7.105273 5.456162 2.748972 2.748971 1.445753 17 O 6.261386 4.880793 3.538479 3.538479 1.445296 18 H 5.896953 5.422112 4.298426 1.748365 2.436480 19 H 4.878390 2.704974 1.748365 4.298427 2.436479 16 17 18 19 16 O 0.000000 17 O 2.490020 0.000000 18 H 3.278186 2.785429 0.000000 19 H 3.278187 2.785429 4.418122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5083779 0.6920271 0.6157013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8838923400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987276435668E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109677 -0.000004608 0.000520007 2 6 0.000109674 0.000004322 0.000520018 3 6 0.000171062 -0.000028349 -0.000113177 4 6 0.000232795 0.000010990 -0.000811437 5 6 0.000232801 -0.000010582 -0.000811477 6 6 0.000171069 0.000028395 -0.000113214 7 6 0.000112396 -0.000077016 0.000930925 8 6 0.000112400 0.000076512 0.000930939 9 1 0.000013864 -0.000002450 -0.000010315 10 1 0.000013495 -0.000003657 -0.000116783 11 1 0.000013495 0.000003719 -0.000116787 12 1 0.000013865 0.000002455 -0.000010321 13 1 0.000018323 -0.000055474 0.000117711 14 1 0.000018328 0.000055409 0.000117735 15 16 -0.000404945 -0.000000020 0.000140830 16 8 0.000806508 0.000000269 -0.001209311 17 8 -0.001780650 0.000000145 -0.000194484 18 1 0.000017920 -0.000045079 0.000114558 19 1 0.000017924 0.000045020 0.000114585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780650 RMS 0.000407077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009498984 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 14.89153 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721341 -0.710780 -0.248312 2 6 0 0.721389 0.710862 -0.247940 3 6 0 1.919232 1.410646 -0.138556 4 6 0 3.121439 0.697471 -0.014203 5 6 0 3.121392 -0.697672 -0.014567 6 6 0 1.919137 -1.410701 -0.139293 7 6 0 -0.632796 -1.335503 -0.297766 8 6 0 -0.632706 1.335702 -0.297064 9 1 0 1.925573 2.498940 -0.136010 10 1 0 4.059494 1.241954 0.088387 11 1 0 4.059411 -1.242273 0.087740 12 1 0 1.925405 -2.498998 -0.137315 13 1 0 -0.858098 -1.754065 -1.299234 14 1 0 -0.857981 1.754806 -1.298311 15 16 0 -1.725140 0.000019 0.149682 16 8 0 -2.886540 0.000284 -0.711477 17 8 0 -1.917187 -0.000352 1.582192 18 1 0 -0.716155 2.204587 0.385356 19 1 0 -0.716304 -2.204741 0.384197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421643 0.000000 3 C 2.438737 1.391578 0.000000 4 C 2.792570 2.411442 1.403347 0.000000 5 C 2.411442 2.792570 2.430137 1.395143 0.000000 6 C 1.391578 2.438737 2.821347 2.430137 1.403347 7 C 1.492117 2.454366 3.752270 4.278746 3.818502 8 C 2.454366 1.492117 2.557954 3.818502 4.278746 9 H 3.430028 2.158660 1.088316 2.165693 3.415123 10 H 3.881985 3.396781 2.158861 1.089466 2.157032 11 H 3.396781 3.881985 3.416072 2.157032 1.089466 12 H 2.158660 3.430028 3.909648 3.415123 2.165693 13 H 2.165065 3.110605 4.367622 4.847478 4.313081 14 H 3.110606 2.165065 3.029256 4.313081 4.847479 15 S 2.578548 2.578548 3.918469 4.899248 4.899247 16 O 3.706338 3.706338 5.041112 6.088355 6.088356 17 O 3.288965 3.288966 4.435088 5.331340 5.331339 18 H 3.311691 2.167674 2.801801 4.142242 4.828023 19 H 2.167674 3.311692 4.504480 4.828025 4.142243 6 7 8 9 10 6 C 0.000000 7 C 2.557954 0.000000 8 C 3.752270 2.671205 0.000000 9 H 3.909648 4.612415 2.814934 0.000000 10 H 3.416072 5.367494 4.708939 2.486762 0.000000 11 H 2.158861 4.708939 5.367494 4.312772 2.484227 12 H 1.088316 2.814934 4.612415 4.997938 4.312772 13 H 3.029256 1.108554 3.256041 5.214400 5.923203 14 H 4.367624 3.256042 1.108554 3.106904 5.134930 15 S 3.918468 1.782427 1.782427 4.433277 5.916769 16 O 5.041112 2.652329 2.652329 5.452603 7.101333 17 O 4.435085 2.639419 2.639419 4.895456 6.284545 18 H 4.504479 3.606361 1.107980 2.708726 4.880746 19 H 2.801801 1.107980 3.606361 5.419848 5.897072 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134931 3.106906 0.000000 14 H 5.923205 5.214402 3.508871 0.000000 15 S 5.916769 4.433276 2.434734 2.434734 0.000000 16 O 7.101333 5.452604 2.745501 2.745500 1.445837 17 O 6.284543 4.895452 3.535505 3.535505 1.445326 18 H 5.897071 5.419846 4.304522 1.748471 2.435922 19 H 4.880746 2.708724 1.748471 4.304523 2.435922 16 17 18 19 16 O 0.000000 17 O 2.490093 0.000000 18 H 3.282158 2.781483 0.000000 19 H 3.282159 2.781483 4.409328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5097816 0.6909466 0.6146537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8221495094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000228 0.000000 0.000341 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989345386821E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104441 -0.000005060 0.000495620 2 6 0.000104439 0.000004788 0.000495631 3 6 0.000158594 -0.000027697 -0.000109800 4 6 0.000211829 0.000010858 -0.000775868 5 6 0.000211833 -0.000010466 -0.000775902 6 6 0.000158599 0.000027743 -0.000109828 7 6 0.000106677 -0.000072915 0.000896068 8 6 0.000106680 0.000072431 0.000896084 9 1 0.000012831 -0.000002398 -0.000009984 10 1 0.000011235 -0.000003629 -0.000111497 11 1 0.000011235 0.000003688 -0.000111500 12 1 0.000012832 0.000002403 -0.000009989 13 1 0.000017474 -0.000052681 0.000114942 14 1 0.000017478 0.000052618 0.000114965 15 16 -0.000377553 -0.000000020 0.000135315 16 8 0.000795348 0.000000257 -0.001147429 17 8 -0.001698522 0.000000139 -0.000205709 18 1 0.000017273 -0.000044993 0.000109427 19 1 0.000017277 0.000044937 0.000109453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698522 RMS 0.000389478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010026813 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 15.13574 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722487 -0.710706 -0.241892 2 6 0 0.722534 0.710785 -0.241520 3 6 0 1.921201 1.410537 -0.140003 4 6 0 3.124280 0.697491 -0.024265 5 6 0 3.124233 -0.697687 -0.024629 6 6 0 1.921106 -1.410592 -0.140740 7 6 0 -0.631296 -1.336357 -0.286082 8 6 0 -0.631206 1.336550 -0.285380 9 1 0 1.927498 2.498839 -0.137574 10 1 0 4.063062 1.241985 0.071371 11 1 0 4.062978 -1.242295 0.070723 12 1 0 1.927330 -2.498896 -0.138880 13 1 0 -0.855930 -1.763487 -1.284188 14 1 0 -0.855813 1.764219 -1.283261 15 16 0 -1.726757 0.000018 0.150271 16 8 0 -2.879176 0.000287 -0.723004 17 8 0 -1.933793 -0.000351 1.580724 18 1 0 -0.713599 2.200050 0.404148 19 1 0 -0.713748 -2.200214 0.402992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421491 0.000000 3 C 2.438641 1.391675 0.000000 4 C 2.792668 2.411588 1.403293 0.000000 5 C 2.411588 2.792668 2.430063 1.395178 0.000000 6 C 1.391675 2.438641 2.821129 2.430063 1.403293 7 C 1.492018 2.454716 3.752600 4.278952 3.818410 8 C 2.454716 1.492018 2.557614 3.818410 4.278952 9 H 3.429886 2.158676 1.088323 2.165637 3.415071 10 H 3.882084 3.396940 2.158856 1.089464 2.157068 11 H 3.396940 3.882084 3.416011 2.157068 1.089464 12 H 2.158676 3.429886 3.909438 3.415071 2.165637 13 H 2.164747 3.114599 4.369902 4.846225 4.308610 14 H 3.114600 2.164747 3.023894 4.308610 4.846226 15 S 2.580255 2.580256 3.921915 4.904028 4.904028 16 O 3.702560 3.702560 5.037093 6.084062 6.084062 17 O 3.298842 3.298843 4.451122 5.352297 5.352296 18 H 3.309413 2.167320 2.803855 4.143735 4.828011 19 H 2.167321 3.309413 4.502812 4.828012 4.143735 6 7 8 9 10 6 C 0.000000 7 C 2.557614 0.000000 8 C 3.752600 2.672907 0.000000 9 H 3.909438 4.612831 2.814202 0.000000 10 H 3.416011 5.367738 4.708754 2.486759 0.000000 11 H 2.158856 4.708754 5.367738 4.312742 2.484280 12 H 1.088323 2.814202 4.612831 4.997736 4.312742 13 H 3.023895 1.108655 3.264712 5.218201 5.921730 14 H 4.369904 3.264713 1.108655 3.098239 5.128653 15 S 3.921915 1.782229 1.782229 4.436276 5.922053 16 O 5.037094 2.651506 2.651505 5.448817 7.097007 17 O 4.451120 2.639390 2.639391 4.909997 6.307441 18 H 4.502811 3.604076 1.108093 2.712588 4.883147 19 H 2.803854 1.108093 3.604077 5.417518 5.897170 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128653 3.098241 0.000000 14 H 5.921732 5.218204 3.527707 0.000000 15 S 5.922053 4.436275 2.434330 2.434330 0.000000 16 O 7.097007 5.448818 2.742143 2.742142 1.445918 17 O 6.307440 4.909994 3.532444 3.532444 1.445358 18 H 5.897169 5.417516 4.310495 1.748578 2.435381 19 H 4.883147 2.712587 1.748578 4.310495 2.435381 16 17 18 19 16 O 0.000000 17 O 2.490164 0.000000 18 H 3.286206 2.777583 0.000000 19 H 3.286206 2.777582 4.400264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111189 0.6899043 0.6136432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7625197441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991325172468E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099321 -0.000005506 0.000471909 2 6 0.000099319 0.000005248 0.000471918 3 6 0.000146670 -0.000027063 -0.000106340 4 6 0.000192003 0.000010720 -0.000741043 5 6 0.000192006 -0.000010346 -0.000741071 6 6 0.000146675 0.000027108 -0.000106361 7 6 0.000101080 -0.000068888 0.000861457 8 6 0.000101084 0.000068424 0.000861475 9 1 0.000011845 -0.000002348 -0.000009647 10 1 0.000009110 -0.000003602 -0.000106334 11 1 0.000009110 0.000003658 -0.000106337 12 1 0.000011845 0.000002352 -0.000009651 13 1 0.000016665 -0.000049887 0.000112143 14 1 0.000016669 0.000049825 0.000112165 15 16 -0.000351515 -0.000000020 0.000129834 16 8 0.000782893 0.000000244 -0.001087046 17 8 -0.001618037 0.000000134 -0.000215715 18 1 0.000016626 -0.000044855 0.000104309 19 1 0.000016630 0.000044801 0.000104335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618037 RMS 0.000372252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010594840 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 15.37994 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723618 -0.710634 -0.235500 2 6 0 0.723665 0.710709 -0.235128 3 6 0 1.923100 1.410431 -0.141467 4 6 0 3.126986 0.697511 -0.034314 5 6 0 3.126939 -0.697702 -0.034678 6 6 0 1.923005 -1.410486 -0.142204 7 6 0 -0.629802 -1.337194 -0.274339 8 6 0 -0.629713 1.337380 -0.273637 9 1 0 1.929353 2.498741 -0.139153 10 1 0 4.066439 1.242015 0.054397 11 1 0 4.066356 -1.242316 0.053748 12 1 0 1.929185 -2.498797 -0.140460 13 1 0 -0.853804 -1.772938 -1.268966 14 1 0 -0.853686 1.773662 -1.268035 15 16 0 -1.728315 0.000018 0.150860 16 8 0 -2.871609 0.000289 -0.734453 17 8 0 -1.950343 -0.000350 1.579098 18 1 0 -0.711035 2.195376 0.423030 19 1 0 -0.711182 -2.195551 0.421877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421343 0.000000 3 C 2.438548 1.391771 0.000000 4 C 2.792763 2.411731 1.403238 0.000000 5 C 2.411731 2.792763 2.429991 1.395213 0.000000 6 C 1.391771 2.438548 2.820917 2.429991 1.403238 7 C 1.491922 2.455060 3.752920 4.279146 3.818310 8 C 2.455060 1.491922 2.557275 3.818310 4.279146 9 H 3.429747 2.158692 1.088330 2.165582 3.415022 10 H 3.882181 3.397094 2.158849 1.089462 2.157104 11 H 3.397094 3.882181 3.415951 2.157104 1.089462 12 H 2.158692 3.429747 3.909233 3.415022 2.165582 13 H 2.164441 3.118611 4.372218 4.845015 4.304174 14 H 3.118612 2.164441 3.018548 4.304174 4.845016 15 S 2.581913 2.581913 3.925246 4.908639 4.908638 16 O 3.698651 3.698651 5.032829 6.079428 6.079428 17 O 3.308676 3.308676 4.467013 5.373023 5.373022 18 H 3.307081 2.166973 2.805969 4.145258 4.827985 19 H 2.166974 3.307081 4.501100 4.827986 4.145258 6 7 8 9 10 6 C 0.000000 7 C 2.557275 0.000000 8 C 3.752920 2.674574 0.000000 9 H 3.909233 4.613236 2.813479 0.000000 10 H 3.415951 5.367967 4.708561 2.486757 0.000000 11 H 2.158849 4.708561 5.367967 4.312713 2.484330 12 H 1.088330 2.813479 4.613236 4.997538 4.312713 13 H 3.018549 1.108753 3.273374 5.222038 5.920306 14 H 4.372219 3.273374 1.108753 3.089566 5.122412 15 S 3.925245 1.782039 1.782039 4.439174 5.927145 16 O 5.032829 2.650710 2.650710 5.444803 7.092297 17 O 4.467011 2.639358 2.639358 4.924417 6.330075 18 H 4.501099 3.601663 1.108204 2.716565 4.885596 19 H 2.805968 1.108204 3.601663 5.415123 5.897251 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122413 3.089568 0.000000 14 H 5.920308 5.222040 3.546600 0.000000 15 S 5.927144 4.439173 2.433937 2.433937 0.000000 16 O 7.092297 5.444803 2.738900 2.738900 1.445994 17 O 6.330074 4.924415 3.529297 3.529297 1.445392 18 H 5.897250 5.415122 4.316336 1.748683 2.434858 19 H 4.885596 2.716564 1.748683 4.316336 2.434858 16 17 18 19 16 O 0.000000 17 O 2.490230 0.000000 18 H 3.290328 2.773732 0.000000 19 H 3.290328 2.773732 4.390927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5123915 0.6889000 0.6126696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7050032310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993217561222E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094318 -0.000005945 0.000448854 2 6 0.000094317 0.000005699 0.000448863 3 6 0.000135290 -0.000026449 -0.000102806 4 6 0.000173282 0.000010582 -0.000706953 5 6 0.000173284 -0.000010223 -0.000706976 6 6 0.000135294 0.000026492 -0.000102820 7 6 0.000095607 -0.000064940 0.000827108 8 6 0.000095610 0.000064496 0.000827127 9 1 0.000010905 -0.000002299 -0.000009305 10 1 0.000007115 -0.000003576 -0.000101294 11 1 0.000007115 0.000003629 -0.000101295 12 1 0.000010906 0.000002303 -0.000009308 13 1 0.000015896 -0.000047094 0.000109314 14 1 0.000015899 0.000047034 0.000109336 15 16 -0.000326798 -0.000000020 0.000124395 16 8 0.000769201 0.000000232 -0.001028151 17 8 -0.001539200 0.000000129 -0.000224529 18 1 0.000015978 -0.000044664 0.000099208 19 1 0.000015982 0.000044612 0.000099233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539200 RMS 0.000355395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011207675 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 15.62415 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724734 -0.710563 -0.229134 2 6 0 0.724782 0.710635 -0.228761 3 6 0 1.924929 1.410328 -0.142947 4 6 0 3.129556 0.697531 -0.044349 5 6 0 3.129509 -0.697717 -0.044714 6 6 0 1.924835 -1.410382 -0.143685 7 6 0 -0.628316 -1.338012 -0.262538 8 6 0 -0.628226 1.338192 -0.261835 9 1 0 1.931137 2.498645 -0.140748 10 1 0 4.069628 1.242043 0.037464 11 1 0 4.069545 -1.242336 0.036815 12 1 0 1.930970 -2.498701 -0.142055 13 1 0 -0.851719 -1.782412 -1.253569 14 1 0 -0.851600 1.783128 -1.252633 15 16 0 -1.729814 0.000018 0.151449 16 8 0 -2.863841 0.000292 -0.745820 17 8 0 -1.966834 -0.000348 1.577312 18 1 0 -0.708462 2.190565 0.441996 19 1 0 -0.708609 -2.190750 0.440846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421198 0.000000 3 C 2.438458 1.391866 0.000000 4 C 2.792855 2.411870 1.403184 0.000000 5 C 2.411870 2.792855 2.429921 1.395248 0.000000 6 C 1.391866 2.438458 2.820710 2.429921 1.403184 7 C 1.491829 2.455396 3.753231 4.279327 3.818203 8 C 2.455396 1.491829 2.556940 3.818203 4.279327 9 H 3.429612 2.158709 1.088337 2.165528 3.414974 10 H 3.882275 3.397244 2.158843 1.089460 2.157139 11 H 3.397244 3.882275 3.415892 2.157139 1.089460 12 H 2.158709 3.429612 3.909034 3.414974 2.165528 13 H 2.164147 3.122638 4.374568 4.843850 4.299776 14 H 3.122639 2.164147 3.013220 4.299776 4.843850 15 S 2.583520 2.583520 3.928460 4.913078 4.913078 16 O 3.694611 3.694611 5.028318 6.074455 6.074456 17 O 3.318462 3.318463 4.482758 5.393515 5.393515 18 H 3.304695 2.166633 2.808145 4.146813 4.827948 19 H 2.166633 3.304696 4.499345 4.827948 4.146814 6 7 8 9 10 6 C 0.000000 7 C 2.556940 0.000000 8 C 3.753230 2.676204 0.000000 9 H 3.909034 4.613629 2.812767 0.000000 10 H 3.415892 5.368181 4.708361 2.486755 0.000000 11 H 2.158843 4.708361 5.368181 4.312685 2.484379 12 H 1.088337 2.812767 4.613629 4.997346 4.312685 13 H 3.013221 1.108848 3.282020 5.225908 5.918932 14 H 4.374570 3.282020 1.108848 3.080890 5.116210 15 S 3.928459 1.781855 1.781855 4.441968 5.932044 16 O 5.028318 2.649942 2.649942 5.440561 7.087205 17 O 4.482757 2.639322 2.639322 4.938713 6.352444 18 H 4.499344 3.599118 1.108312 2.720659 4.888096 19 H 2.808145 1.108312 3.599118 5.412665 5.897316 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.116211 3.080891 0.000000 14 H 5.918933 5.225909 3.565540 0.000000 15 S 5.932044 4.441968 2.433554 2.433554 0.000000 16 O 7.087205 5.440561 2.735778 2.735777 1.446066 17 O 6.352443 4.938710 3.526063 3.526063 1.445429 18 H 5.897315 5.412664 4.322038 1.748789 2.434353 19 H 4.888096 2.720658 1.748789 4.322039 2.434353 16 17 18 19 16 O 0.000000 17 O 2.490294 0.000000 18 H 3.294520 2.769936 0.000000 19 H 3.294520 2.769936 4.381315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136010 0.6879338 0.6117328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6496001170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000209 0.000000 0.000360 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995024288540E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.14D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089449 -0.000006394 0.000426439 2 6 0.000089448 0.000006161 0.000426448 3 6 0.000124423 -0.000025853 -0.000099212 4 6 0.000155642 0.000010428 -0.000673588 5 6 0.000155642 -0.000010086 -0.000673599 6 6 0.000124426 0.000025897 -0.000099209 7 6 0.000090251 -0.000061069 0.000793030 8 6 0.000090254 0.000060644 0.000793053 9 1 0.000010012 -0.000002252 -0.000008962 10 1 0.000005244 -0.000003550 -0.000096375 11 1 0.000005244 0.000003600 -0.000096373 12 1 0.000010012 0.000002256 -0.000008960 13 1 0.000015166 -0.000044304 0.000106457 14 1 0.000015168 0.000044250 0.000106479 15 16 -0.000303385 -0.000000019 0.000118976 16 8 0.000754344 0.000000224 -0.000970712 17 8 -0.001462008 0.000000118 -0.000232172 18 1 0.000015334 -0.000044419 0.000094129 19 1 0.000015336 0.000044368 0.000094150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462008 RMS 0.000338897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011870851 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 15.86836 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725835 -0.710494 -0.222793 2 6 0 0.725882 0.710562 -0.222421 3 6 0 1.926688 1.410229 -0.144444 4 6 0 3.131990 0.697550 -0.054371 5 6 0 3.131944 -0.697732 -0.054735 6 6 0 1.926593 -1.410282 -0.145182 7 6 0 -0.626838 -1.338811 -0.250680 8 6 0 -0.626748 1.338984 -0.249977 9 1 0 1.932850 2.498553 -0.142357 10 1 0 4.072629 1.242071 0.020572 11 1 0 4.072546 -1.242355 0.019923 12 1 0 1.932683 -2.498607 -0.143664 13 1 0 -0.849674 -1.791905 -1.237998 14 1 0 -0.849554 1.792612 -1.237057 15 16 0 -1.731254 0.000018 0.152037 16 8 0 -2.855874 0.000295 -0.757103 17 8 0 -1.983263 -0.000347 1.575366 18 1 0 -0.705882 2.185615 0.461040 19 1 0 -0.706029 -2.185810 0.459892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421056 0.000000 3 C 2.438371 1.391958 0.000000 4 C 2.792945 2.412005 1.403131 0.000000 5 C 2.412005 2.792945 2.429853 1.395282 0.000000 6 C 1.391958 2.438371 2.820510 2.429853 1.403131 7 C 1.491738 2.455724 3.753531 4.279497 3.818090 8 C 2.455724 1.491738 2.556609 3.818090 4.279497 9 H 3.429481 2.158725 1.088343 2.165476 3.414928 10 H 3.882367 3.397390 2.158835 1.089459 2.157173 11 H 3.397390 3.882367 3.415834 2.157173 1.089459 12 H 2.158725 3.429481 3.908840 3.414928 2.165476 13 H 2.163866 3.126678 4.376952 4.842728 4.295417 14 H 3.126679 2.163866 3.007913 4.295417 4.842729 15 S 2.585075 2.585075 3.931556 4.917347 4.917347 16 O 3.690439 3.690439 5.023560 6.069144 6.069145 17 O 3.328197 3.328198 4.498354 5.413772 5.413771 18 H 3.302255 2.166299 2.810384 4.148404 4.827900 19 H 2.166299 3.302256 4.497546 4.827901 4.148404 6 7 8 9 10 6 C 0.000000 7 C 2.556609 0.000000 8 C 3.753531 2.677795 0.000000 9 H 3.908840 4.614011 2.812068 0.000000 10 H 3.415834 5.368381 4.708156 2.486754 0.000000 11 H 2.158835 4.708156 5.368381 4.312658 2.484426 12 H 1.088343 2.812068 4.614011 4.997160 4.312658 13 H 3.007913 1.108940 3.290646 5.229808 5.917607 14 H 4.376953 3.290646 1.108940 3.072213 5.110050 15 S 3.931556 1.781679 1.781679 4.444660 5.936753 16 O 5.023561 2.649201 2.649201 5.436091 7.081733 17 O 4.498353 2.639284 2.639284 4.952880 6.374545 18 H 4.497545 3.596439 1.108419 2.724872 4.890650 19 H 2.810384 1.108419 3.596439 5.410143 5.897368 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.110050 3.072215 0.000000 14 H 5.917608 5.229810 3.584517 0.000000 15 S 5.936753 4.444660 2.433181 2.433181 0.000000 16 O 7.081733 5.436091 2.732778 2.732778 1.446134 17 O 6.374543 4.952878 3.522744 3.522744 1.445467 18 H 5.897367 5.410142 4.327595 1.748893 2.433866 19 H 4.890650 2.724871 1.748893 4.327595 2.433866 16 17 18 19 16 O 0.000000 17 O 2.490354 0.000000 18 H 3.298782 2.766199 0.000000 19 H 3.298782 2.766199 4.371426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147490 0.6870054 0.6108327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5963116039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000203 0.000000 0.000366 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996747053615E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084666 -0.000006762 0.000404632 2 6 0.000084667 0.000006544 0.000404636 3 6 0.000114142 -0.000025280 -0.000095538 4 6 0.000139000 0.000010339 -0.000640934 5 6 0.000139002 -0.000010013 -0.000640954 6 6 0.000114145 0.000025322 -0.000095540 7 6 0.000085031 -0.000057322 0.000759231 8 6 0.000085034 0.000056917 0.000759256 9 1 0.000009164 -0.000002205 -0.000008607 10 1 0.000003494 -0.000003525 -0.000091567 11 1 0.000003495 0.000003573 -0.000091569 12 1 0.000009164 0.000002209 -0.000008612 13 1 0.000014492 -0.000041522 0.000103572 14 1 0.000014496 0.000041462 0.000103591 15 16 -0.000281224 -0.000000020 0.000113589 16 8 0.000738315 0.000000208 -0.000914771 17 8 -0.001386463 0.000000122 -0.000238588 18 1 0.000014687 -0.000044115 0.000089073 19 1 0.000014692 0.000044070 0.000089101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386463 RMS 0.000322751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012583703 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 16.11256 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726919 -0.710427 -0.216478 2 6 0 0.726967 0.710492 -0.216106 3 6 0 1.928376 1.410132 -0.145956 4 6 0 3.134290 0.697570 -0.064379 5 6 0 3.134244 -0.697746 -0.064744 6 6 0 1.928281 -1.410185 -0.146694 7 6 0 -0.625367 -1.339588 -0.238768 8 6 0 -0.625278 1.339755 -0.238065 9 1 0 1.934492 2.498463 -0.143980 10 1 0 4.075443 1.242098 0.003722 11 1 0 4.075360 -1.242373 0.003072 12 1 0 1.934324 -2.498517 -0.145287 13 1 0 -0.847667 -1.801412 -1.222255 14 1 0 -0.847547 1.802110 -1.221309 15 16 0 -1.732635 0.000018 0.152625 16 8 0 -2.847707 0.000297 -0.768301 17 8 0 -1.999627 -0.000346 1.573260 18 1 0 -0.703297 2.180526 0.480155 19 1 0 -0.703444 -2.180731 0.479010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420919 0.000000 3 C 2.438287 1.392049 0.000000 4 C 2.793032 2.412135 1.403079 0.000000 5 C 2.412135 2.793032 2.429787 1.395317 0.000000 6 C 1.392049 2.438287 2.820317 2.429787 1.403079 7 C 1.491650 2.456044 3.753822 4.279656 3.817973 8 C 2.456044 1.491650 2.556283 3.817973 4.279656 9 H 3.429353 2.158740 1.088350 2.165425 3.414884 10 H 3.882455 3.397532 2.158828 1.089457 2.157206 11 H 3.397532 3.882455 3.415777 2.157206 1.089457 12 H 2.158740 3.429353 3.908653 3.414884 2.165425 13 H 2.163598 3.130729 4.379366 4.841650 4.291098 14 H 3.130730 2.163598 3.002628 4.291098 4.841650 15 S 2.586576 2.586576 3.934536 4.921446 4.921446 16 O 3.686135 3.686135 5.018557 6.063496 6.063497 17 O 3.337878 3.337878 4.513796 5.433788 5.433787 18 H 3.299761 2.165972 2.812690 4.150030 4.827845 19 H 2.165972 3.299762 4.495704 4.827845 4.150031 6 7 8 9 10 6 C 0.000000 7 C 2.556283 0.000000 8 C 3.753822 2.679344 0.000000 9 H 3.908653 4.614380 2.811383 0.000000 10 H 3.415777 5.368568 4.707948 2.486753 0.000000 11 H 2.158828 4.707948 5.368568 4.312631 2.484471 12 H 1.088350 2.811383 4.614380 4.996980 4.312631 13 H 3.002629 1.109029 3.299245 5.233737 5.916332 14 H 4.379367 3.299245 1.109029 3.063541 5.103934 15 S 3.934535 1.781509 1.781509 4.447249 5.941272 16 O 5.018557 2.648489 2.648489 5.431394 7.075881 17 O 4.513795 2.639243 2.639243 4.966915 6.396373 18 H 4.495703 3.593623 1.108522 2.729205 4.893260 19 H 2.812689 1.108522 3.593623 5.407557 5.897407 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103934 3.063542 0.000000 14 H 5.916333 5.233738 3.603521 0.000000 15 S 5.941271 4.447248 2.432819 2.432819 0.000000 16 O 7.075882 5.431394 2.729906 2.729906 1.446198 17 O 6.396373 4.966914 3.519339 3.519339 1.445506 18 H 5.897407 5.407556 4.332998 1.748996 2.433398 19 H 4.893260 2.729204 1.748996 4.332998 2.433398 16 17 18 19 16 O 0.000000 17 O 2.490411 0.000000 18 H 3.303110 2.762526 0.000000 19 H 3.303110 2.762526 4.361257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158372 0.6861148 0.6099691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5451368619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998387516339E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080070 -0.000007226 0.000383443 2 6 0.000080069 0.000007016 0.000383452 3 6 0.000104280 -0.000024726 -0.000091832 4 6 0.000123423 0.000010157 -0.000608977 5 6 0.000123423 -0.000009846 -0.000608980 6 6 0.000104282 0.000024766 -0.000091823 7 6 0.000079922 -0.000053637 0.000725722 8 6 0.000079925 0.000053247 0.000725740 9 1 0.000008360 -0.000002162 -0.000008260 10 1 0.000001861 -0.000003500 -0.000086881 11 1 0.000001860 0.000003546 -0.000086878 12 1 0.000008360 0.000002166 -0.000008257 13 1 0.000013834 -0.000038753 0.000100658 14 1 0.000013836 0.000038704 0.000100678 15 16 -0.000260227 -0.000000018 0.000108251 16 8 0.000721185 0.000000198 -0.000860273 17 8 -0.001312556 0.000000112 -0.000243899 18 1 0.000014046 -0.000043760 0.000084049 19 1 0.000014048 0.000043714 0.000084068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312556 RMS 0.000306948 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 = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.013360639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 16.35677 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727987 -0.710362 -0.210187 2 6 0 0.728035 0.710423 -0.209815 3 6 0 1.929991 1.410039 -0.147482 4 6 0 3.136456 0.697590 -0.074373 5 6 0 3.136409 -0.697761 -0.074738 6 6 0 1.929897 -1.410091 -0.148220 7 6 0 -0.623905 -1.340344 -0.226803 8 6 0 -0.623815 1.340505 -0.226099 9 1 0 1.936062 2.498376 -0.145615 10 1 0 4.078071 1.242124 -0.013089 11 1 0 4.077988 -1.242390 -0.013738 12 1 0 1.935894 -2.498429 -0.146922 13 1 0 -0.845699 -1.810926 -1.206341 14 1 0 -0.845578 1.811616 -1.205390 15 16 0 -1.733957 0.000018 0.153211 16 8 0 -2.839343 0.000300 -0.779411 17 8 0 -2.015922 -0.000345 1.570992 18 1 0 -0.700708 2.175296 0.499336 19 1 0 -0.700854 -2.175511 0.498194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420785 0.000000 3 C 2.438205 1.392138 0.000000 4 C 2.793115 2.412260 1.403027 0.000000 5 C 2.412260 2.793115 2.429723 1.395350 0.000000 6 C 1.392138 2.438205 2.820129 2.429723 1.403027 7 C 1.491565 2.456355 3.754103 4.279804 3.817853 8 C 2.456355 1.491565 2.555962 3.817853 4.279804 9 H 3.429229 2.158756 1.088356 2.165376 3.414842 10 H 3.882539 3.397669 2.158820 1.089456 2.157239 11 H 3.397669 3.882539 3.415722 2.157239 1.089456 12 H 2.158756 3.429229 3.908472 3.414842 2.165376 13 H 2.163342 3.134789 4.381809 4.840615 4.286822 14 H 3.134790 2.163342 2.997368 4.286822 4.840616 15 S 2.588024 2.588024 3.937397 4.925375 4.925375 16 O 3.681698 3.681698 5.013307 6.057513 6.057513 17 O 3.347501 3.347501 4.529080 5.453562 5.453561 18 H 3.297213 2.165653 2.815061 4.151696 4.827782 19 H 2.165653 3.297214 4.493819 4.827783 4.151696 6 7 8 9 10 6 C 0.000000 7 C 2.555962 0.000000 8 C 3.754103 2.680849 0.000000 9 H 3.908472 4.614737 2.810714 0.000000 10 H 3.415722 5.368743 4.707737 2.486753 0.000000 11 H 2.158820 4.707737 5.368743 4.312606 2.484513 12 H 1.088356 2.810714 4.614737 4.996805 4.312606 13 H 2.997369 1.109114 3.307812 5.237692 5.915106 14 H 4.381810 3.307813 1.109114 3.054878 5.097865 15 S 3.937396 1.781347 1.781347 4.449733 5.945600 16 O 5.013307 2.647804 2.647804 5.426470 7.069653 17 O 4.529080 2.639200 2.639200 4.980816 6.417928 18 H 4.493819 3.590669 1.108623 2.733660 4.895929 19 H 2.815061 1.108623 3.590669 5.404909 5.897437 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097865 3.054879 0.000000 14 H 5.915107 5.237693 3.622543 0.000000 15 S 5.945600 4.449733 2.432468 2.432468 0.000000 16 O 7.069653 5.426470 2.727165 2.727164 1.446258 17 O 6.417927 4.980814 3.515851 3.515851 1.445547 18 H 5.897436 5.404908 4.338240 1.749098 2.432949 19 H 4.895929 2.733659 1.749098 4.338240 2.432949 16 17 18 19 16 O 0.000000 17 O 2.490465 0.000000 18 H 3.307501 2.758922 0.000000 19 H 3.307501 2.758921 4.350807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5168671 0.6852618 0.6091420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960752423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999947294684E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.44D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075563 -0.000007572 0.000362830 2 6 0.000075565 0.000007378 0.000362831 3 6 0.000095024 -0.000024193 -0.000088046 4 6 0.000108766 0.000010068 -0.000577691 5 6 0.000108768 -0.000009774 -0.000577713 6 6 0.000095027 0.000024233 -0.000088047 7 6 0.000074948 -0.000050089 0.000692491 8 6 0.000074952 0.000049722 0.000692516 9 1 0.000007598 -0.000002120 -0.000007901 10 1 0.000000339 -0.000003475 -0.000082306 11 1 0.000000340 0.000003518 -0.000082308 12 1 0.000007599 0.000002124 -0.000007905 13 1 0.000013201 -0.000036001 0.000097713 14 1 0.000013205 0.000035943 0.000097730 15 16 -0.000240448 -0.000000020 0.000102996 16 8 0.000703000 0.000000184 -0.000807224 17 8 -0.001240262 0.000000116 -0.000248096 18 1 0.000013405 -0.000043343 0.000079051 19 1 0.000013410 0.000043304 0.000079080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240262 RMS 0.000291480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 41 Maximum DWI gradient std dev = 0.014198660 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 16.60098 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729038 -0.710299 -0.203920 2 6 0 0.729085 0.710357 -0.203548 3 6 0 1.931535 1.409949 -0.149022 4 6 0 3.138487 0.697609 -0.084352 5 6 0 3.138440 -0.697775 -0.084718 6 6 0 1.931441 -1.410000 -0.149760 7 6 0 -0.622451 -1.341077 -0.214787 8 6 0 -0.622361 1.341231 -0.214083 9 1 0 1.937559 2.498293 -0.147261 10 1 0 4.080515 1.242148 -0.029859 11 1 0 4.080431 -1.242406 -0.030509 12 1 0 1.937392 -2.498345 -0.148570 13 1 0 -0.843767 -1.820445 -1.190257 14 1 0 -0.843645 1.821125 -1.189302 15 16 0 -1.735220 0.000018 0.153796 16 8 0 -2.830782 0.000302 -0.790431 17 8 0 -2.032147 -0.000343 1.568563 18 1 0 -0.698115 2.169925 0.518577 19 1 0 -0.698261 -2.170150 0.517439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420656 0.000000 3 C 2.438127 1.392224 0.000000 4 C 2.793196 2.412382 1.402976 0.000000 5 C 2.412382 2.793196 2.429661 1.395383 0.000000 6 C 1.392224 2.438127 2.819949 2.429661 1.402976 7 C 1.491483 2.456656 3.754373 4.279942 3.817729 8 C 2.456656 1.491483 2.555649 3.817729 4.279942 9 H 3.429110 2.158771 1.088362 2.165328 3.414802 10 H 3.882621 3.397801 2.158812 1.089454 2.157271 11 H 3.397801 3.882621 3.415668 2.157271 1.089454 12 H 2.158771 3.429110 3.908298 3.414802 2.165328 13 H 2.163100 3.138856 4.384281 4.839624 4.282590 14 H 3.138857 2.163100 2.992136 4.282590 4.839625 15 S 2.589416 2.589416 3.940139 4.929134 4.929134 16 O 3.677128 3.677128 5.007812 6.051194 6.051195 17 O 3.357063 3.357063 4.544204 5.473090 5.473090 18 H 3.294611 2.165342 2.817501 4.153403 4.827714 19 H 2.165342 3.294611 4.491893 4.827714 4.153403 6 7 8 9 10 6 C 0.000000 7 C 2.555649 0.000000 8 C 3.754373 2.682308 0.000000 9 H 3.908298 4.615081 2.810062 0.000000 10 H 3.415668 5.368905 4.707526 2.486753 0.000000 11 H 2.158812 4.707526 5.368905 4.312581 2.484555 12 H 1.088362 2.810062 4.615081 4.996638 4.312581 13 H 2.992136 1.109196 3.316343 5.241670 5.913929 14 H 4.384281 3.316343 1.109196 3.046228 5.091844 15 S 3.940139 1.781191 1.781191 4.452114 5.949738 16 O 5.007812 2.647148 2.647147 5.421319 7.063050 17 O 4.544204 2.639156 2.639156 4.994577 6.439205 18 H 4.491893 3.587574 1.108722 2.738238 4.898659 19 H 2.817501 1.108722 3.587574 5.402197 5.897458 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091844 3.046228 0.000000 14 H 5.913929 5.241671 3.641570 0.000000 15 S 5.949738 4.452114 2.432129 2.432129 0.000000 16 O 7.063050 5.421320 2.724557 2.724556 1.446313 17 O 6.439205 4.994576 3.512279 3.512279 1.445590 18 H 5.897458 5.402196 4.343315 1.749197 2.432519 19 H 4.898659 2.738237 1.749197 4.343315 2.432519 16 17 18 19 16 O 0.000000 17 O 2.490516 0.000000 18 H 3.311953 2.755390 0.000000 19 H 3.311953 2.755390 4.340076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178404 0.6844463 0.6083511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4491269567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000184 0.000000 0.000383 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100142796181 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071221 -0.000007982 0.000342788 2 6 0.000071219 0.000007795 0.000342797 3 6 0.000086202 -0.000023682 -0.000084244 4 6 0.000095091 0.000009920 -0.000547084 5 6 0.000095092 -0.000009640 -0.000547095 6 6 0.000086202 0.000023720 -0.000084246 7 6 0.000070089 -0.000046633 0.000659561 8 6 0.000070092 0.000046279 0.000659577 9 1 0.000006880 -0.000002080 -0.000007547 10 1 -0.000001077 -0.000003452 -0.000077836 11 1 -0.000001078 0.000003494 -0.000077835 12 1 0.000006880 0.000002083 -0.000007548 13 1 0.000012606 -0.000033262 0.000094743 14 1 0.000012607 0.000033213 0.000094757 15 16 -0.000221743 -0.000000018 0.000097794 16 8 0.000683762 0.000000169 -0.000755610 17 8 -0.001169584 0.000000113 -0.000251185 18 1 0.000012768 -0.000042872 0.000074095 19 1 0.000012771 0.000042834 0.000074117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169584 RMS 0.000276336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015110264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 16.84518 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730070 -0.710238 -0.197675 2 6 0 0.730118 0.710293 -0.197303 3 6 0 1.933006 1.409862 -0.150574 4 6 0 3.140383 0.697627 -0.094318 5 6 0 3.140337 -0.697788 -0.094683 6 6 0 1.932911 -1.409913 -0.151312 7 6 0 -0.621006 -1.341786 -0.202722 8 6 0 -0.620916 1.341933 -0.202018 9 1 0 1.938984 2.498212 -0.148919 10 1 0 4.082774 1.242172 -0.046590 11 1 0 4.082691 -1.242421 -0.047240 12 1 0 1.938817 -2.498264 -0.150228 13 1 0 -0.841872 -1.829961 -1.174007 14 1 0 -0.841750 1.830633 -1.173047 15 16 0 -1.736424 0.000018 0.154379 16 8 0 -2.822027 0.000305 -0.801359 17 8 0 -2.048297 -0.000342 1.565971 18 1 0 -0.695521 2.164413 0.537872 19 1 0 -0.695666 -2.164648 0.536736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420531 0.000000 3 C 2.438053 1.392308 0.000000 4 C 2.793274 2.412498 1.402927 0.000000 5 C 2.412498 2.793274 2.429601 1.395416 0.000000 6 C 1.392308 2.438053 2.819775 2.429601 1.402927 7 C 1.491404 2.456948 3.754633 4.280071 3.817605 8 C 2.456948 1.491404 2.555343 3.817605 4.280071 9 H 3.428995 2.158785 1.088367 2.165282 3.414763 10 H 3.882700 3.397928 2.158804 1.089453 2.157301 11 H 3.397928 3.882700 3.415616 2.157301 1.089453 12 H 2.158785 3.428995 3.908130 3.414763 2.165282 13 H 2.162870 3.142927 4.386778 4.838677 4.278404 14 H 3.142928 2.162870 2.986933 4.278404 4.838677 15 S 2.590753 2.590753 3.942762 4.932723 4.932723 16 O 3.672424 3.672424 5.002070 6.044543 6.044543 17 O 3.366560 3.366560 4.559164 5.492370 5.492369 18 H 3.291954 2.165039 2.820010 4.155152 4.827642 19 H 2.165039 3.291954 4.489927 4.827642 4.155152 6 7 8 9 10 6 C 0.000000 7 C 2.555343 0.000000 8 C 3.754632 2.683719 0.000000 9 H 3.908130 4.615412 2.809429 0.000000 10 H 3.415616 5.369056 4.707315 2.486754 0.000000 11 H 2.158804 4.707315 5.369056 4.312558 2.484594 12 H 1.088367 2.809429 4.615412 4.996476 4.312558 13 H 2.986933 1.109275 3.324830 5.245669 5.912801 14 H 4.386778 3.324830 1.109275 3.037595 5.085875 15 S 3.942762 1.781043 1.781043 4.454390 5.953688 16 O 5.002070 2.646519 2.646519 5.415943 7.056074 17 O 4.559163 2.639111 2.639111 5.008196 6.460203 18 H 4.489926 3.584336 1.108817 2.742940 4.901451 19 H 2.820010 1.108817 3.584336 5.399424 5.897473 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085875 3.037595 0.000000 14 H 5.912801 5.245670 3.660594 0.000000 15 S 5.953688 4.454390 2.431800 2.431800 0.000000 16 O 7.056074 5.415943 2.722085 2.722085 1.446364 17 O 6.460203 5.008196 3.508625 3.508625 1.445634 18 H 5.897473 5.399423 4.348215 1.749295 2.432109 19 H 4.901451 2.742940 1.749295 4.348215 2.432109 16 17 18 19 16 O 0.000000 17 O 2.490564 0.000000 18 H 3.316463 2.751937 0.000000 19 H 3.316463 2.751937 4.329062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187585 0.6836682 0.6075965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4042914992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100283104344 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067006 -0.000008355 0.000323293 2 6 0.000067006 0.000008180 0.000323300 3 6 0.000077883 -0.000023192 -0.000080410 4 6 0.000082321 0.000009790 -0.000517124 5 6 0.000082321 -0.000009525 -0.000517136 6 6 0.000077885 0.000023229 -0.000080405 7 6 0.000065357 -0.000043301 0.000626919 8 6 0.000065359 0.000042967 0.000626937 9 1 0.000006203 -0.000002040 -0.000007189 10 1 -0.000002390 -0.000003431 -0.000073467 11 1 -0.000002390 0.000003470 -0.000073466 12 1 0.000006203 0.000002044 -0.000007189 13 1 0.000012037 -0.000030546 0.000091741 14 1 0.000012039 0.000030497 0.000091756 15 16 -0.000204141 -0.000000018 0.000092669 16 8 0.000663524 0.000000159 -0.000705412 17 8 -0.001100494 0.000000109 -0.000253188 18 1 0.000012134 -0.000042343 0.000069174 19 1 0.000012137 0.000042306 0.000069196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100494 RMS 0.000261507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016103297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 17.08939 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731084 -0.710180 -0.191452 2 6 0 0.731132 0.710231 -0.191080 3 6 0 1.934404 1.409780 -0.152138 4 6 0 3.142146 0.697646 -0.104269 5 6 0 3.142100 -0.697802 -0.104635 6 6 0 1.934309 -1.409829 -0.152877 7 6 0 -0.619570 -1.342469 -0.190611 8 6 0 -0.619480 1.342610 -0.189907 9 1 0 1.940336 2.498135 -0.150587 10 1 0 4.084850 1.242195 -0.063283 11 1 0 4.084767 -1.242436 -0.063933 12 1 0 1.940169 -2.498186 -0.151896 13 1 0 -0.840013 -1.839470 -1.157592 14 1 0 -0.839890 1.840133 -1.156627 15 16 0 -1.737569 0.000018 0.154961 16 8 0 -2.813077 0.000307 -0.812193 17 8 0 -2.064370 -0.000341 1.563218 18 1 0 -0.692926 2.158759 0.557213 19 1 0 -0.693071 -2.159005 0.556081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420411 0.000000 3 C 2.437981 1.392389 0.000000 4 C 2.793348 2.412610 1.402879 0.000000 5 C 2.412610 2.793348 2.429544 1.395448 0.000000 6 C 1.392389 2.437981 2.819609 2.429544 1.402879 7 C 1.491328 2.457229 3.754882 4.280191 3.817480 8 C 2.457229 1.491328 2.555046 3.817480 4.280191 9 H 3.428884 2.158799 1.088373 2.165238 3.414727 10 H 3.882775 3.398050 2.158796 1.089451 2.157331 11 H 3.398050 3.882775 3.415566 2.157331 1.089451 12 H 2.158799 3.428884 3.907970 3.414727 2.165238 13 H 2.162653 3.147001 4.389299 4.837772 4.274265 14 H 3.147001 2.162653 2.981762 4.274265 4.837772 15 S 2.592032 2.592032 3.945265 4.936143 4.936143 16 O 3.667587 3.667586 4.996084 6.037559 6.037559 17 O 3.375989 3.375989 4.573956 5.511398 5.511398 18 H 3.289243 2.164744 2.822590 4.156945 4.827568 19 H 2.164744 3.289243 4.487919 4.827568 4.156945 6 7 8 9 10 6 C 0.000000 7 C 2.555046 0.000000 8 C 3.754882 2.685079 0.000000 9 H 3.907970 4.615730 2.808816 0.000000 10 H 3.415566 5.369197 4.707106 2.486754 0.000000 11 H 2.158796 4.707106 5.369197 4.312535 2.484631 12 H 1.088373 2.808816 4.615730 4.996321 4.312535 13 H 2.981762 1.109350 3.333269 5.249687 5.911721 14 H 4.389299 3.333269 1.109350 3.028983 5.079960 15 S 3.945265 1.780901 1.780901 4.456561 5.957449 16 O 4.996084 2.645918 2.645918 5.410342 7.048727 17 O 4.573955 2.639066 2.639066 5.021671 6.480918 18 H 4.487919 3.580953 1.108910 2.747768 4.904310 19 H 2.822590 1.108910 3.580953 5.396588 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.079960 3.028983 0.000000 14 H 5.911721 5.249687 3.679603 0.000000 15 S 5.957449 4.456561 2.431484 2.431484 0.000000 16 O 7.048727 5.410342 2.719754 2.719754 1.446411 17 O 6.480918 5.021670 3.504890 3.504890 1.445679 18 H 5.897483 5.396588 4.352933 1.749391 2.431718 19 H 4.904310 2.747767 1.749391 4.352933 2.431718 16 17 18 19 16 O 0.000000 17 O 2.490610 0.000000 18 H 3.321028 2.748566 0.000000 19 H 3.321028 2.748566 4.317765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196228 0.6829273 0.6068779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3615675699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000172 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100415801492 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062937 -0.000008722 0.000304317 2 6 0.000062937 0.000008557 0.000304324 3 6 0.000070037 -0.000022724 -0.000076545 4 6 0.000070438 0.000009658 -0.000487793 5 6 0.000070438 -0.000009408 -0.000487802 6 6 0.000070038 0.000022760 -0.000076539 7 6 0.000060742 -0.000040093 0.000594571 8 6 0.000060745 0.000039777 0.000594588 9 1 0.000005566 -0.000002003 -0.000006829 10 1 -0.000003603 -0.000003410 -0.000069198 11 1 -0.000003603 0.000003447 -0.000069196 12 1 0.000005566 0.000002007 -0.000006829 13 1 0.000011498 -0.000027853 0.000088711 14 1 0.000011500 0.000027806 0.000088725 15 16 -0.000187603 -0.000000016 0.000087617 16 8 0.000642328 0.000000148 -0.000656598 17 8 -0.001032969 0.000000105 -0.000254136 18 1 0.000011503 -0.000041755 0.000064295 19 1 0.000011506 0.000041721 0.000064317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032969 RMS 0.000246983 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.017190779 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 17.33360 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732080 -0.710124 -0.185250 2 6 0 0.732127 0.710172 -0.184877 3 6 0 1.935727 1.409700 -0.153713 4 6 0 3.143776 0.697664 -0.114206 5 6 0 3.143729 -0.697815 -0.114572 6 6 0 1.935633 -1.409749 -0.154452 7 6 0 -0.618144 -1.343126 -0.178454 8 6 0 -0.618054 1.343261 -0.177750 9 1 0 1.941615 2.498061 -0.152264 10 1 0 4.086744 1.242217 -0.079937 11 1 0 4.086661 -1.242449 -0.080588 12 1 0 1.941448 -2.498111 -0.153573 13 1 0 -0.838188 -1.848966 -1.141014 14 1 0 -0.838064 1.849620 -1.140044 15 16 0 -1.738655 0.000017 0.155540 16 8 0 -2.803935 0.000310 -0.822931 17 8 0 -2.080363 -0.000339 1.560302 18 1 0 -0.690333 2.152964 0.576596 19 1 0 -0.690477 -2.153220 0.575466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420296 0.000000 3 C 2.437912 1.392467 0.000000 4 C 2.793419 2.412716 1.402832 0.000000 5 C 2.412716 2.793419 2.429489 1.395479 0.000000 6 C 1.392467 2.437912 2.819450 2.429489 1.402832 7 C 1.491255 2.457500 3.755120 4.280303 3.817355 8 C 2.457500 1.491255 2.554759 3.817355 4.280303 9 H 3.428778 2.158813 1.088378 2.165195 3.414692 10 H 3.882847 3.398167 2.158788 1.089450 2.157359 11 H 3.398167 3.882847 3.415517 2.157359 1.089450 12 H 2.158813 3.428778 3.907816 3.414692 2.165195 13 H 2.162449 3.151075 4.391842 4.836909 4.270175 14 H 3.151075 2.162449 2.976625 4.270175 4.836910 15 S 2.593254 2.593254 3.947648 4.939393 4.939393 16 O 3.662615 3.662615 4.989853 6.030245 6.030245 17 O 3.385347 3.385347 4.588577 5.530173 5.530172 18 H 3.286478 2.164459 2.825241 4.158785 4.827492 19 H 2.164459 3.286478 4.485873 4.827492 4.158785 6 7 8 9 10 6 C 0.000000 7 C 2.554759 0.000000 8 C 3.755120 2.686387 0.000000 9 H 3.907816 4.616034 2.808223 0.000000 10 H 3.415517 5.369327 4.706899 2.486756 0.000000 11 H 2.158788 4.706899 5.369327 4.312514 2.484666 12 H 1.088378 2.808223 4.616034 4.996173 4.312514 13 H 2.976625 1.109421 3.341654 5.253720 5.910689 14 H 4.391842 3.341654 1.109421 3.020397 5.074101 15 S 3.947648 1.780767 1.780767 4.458627 5.961022 16 O 4.989853 2.645345 2.645345 5.404517 7.041010 17 O 4.588577 2.639021 2.639021 5.034997 6.501349 18 H 4.485873 3.577423 1.109000 2.752722 4.907235 19 H 2.825240 1.109000 3.577423 5.393693 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.074101 3.020398 0.000000 14 H 5.910690 5.253721 3.698587 0.000000 15 S 5.961022 4.458627 2.431180 2.431180 0.000000 16 O 7.041010 5.404517 2.717565 2.717565 1.446453 17 O 6.501349 5.034996 3.501075 3.501075 1.445724 18 H 5.897490 5.393692 4.357464 1.749484 2.431347 19 H 4.907235 2.752721 1.749484 4.357464 2.431347 16 17 18 19 16 O 0.000000 17 O 2.490653 0.000000 18 H 3.325644 2.745283 0.000000 19 H 3.325644 2.745283 4.306184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204350 0.6822237 0.6061953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3209543244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100541029910 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.88D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059021 -0.000009100 0.000285838 2 6 0.000059021 0.000008945 0.000285846 3 6 0.000062635 -0.000022280 -0.000072661 4 6 0.000059425 0.000009508 -0.000459068 5 6 0.000059425 -0.000009271 -0.000459070 6 6 0.000062636 0.000022314 -0.000072647 7 6 0.000056241 -0.000037007 0.000562514 8 6 0.000056244 0.000036707 0.000562532 9 1 0.000004969 -0.000001967 -0.000006471 10 1 -0.000004721 -0.000003389 -0.000065027 11 1 -0.000004721 0.000003424 -0.000065024 12 1 0.000004969 0.000001971 -0.000006468 13 1 0.000010985 -0.000025187 0.000085653 14 1 0.000010986 0.000025142 0.000085666 15 16 -0.000172094 -0.000000016 0.000082641 16 8 0.000620206 0.000000140 -0.000609139 17 8 -0.000966984 0.000000099 -0.000254053 18 1 0.000010878 -0.000041109 0.000059459 19 1 0.000010880 0.000041077 0.000059480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966984 RMS 0.000232751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018394094 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 17.57780 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733055 -0.710070 -0.179067 2 6 0 0.733103 0.710115 -0.178695 3 6 0 1.936977 1.409625 -0.155299 4 6 0 3.145272 0.697681 -0.124128 5 6 0 3.145225 -0.697827 -0.124494 6 6 0 1.936883 -1.409673 -0.156037 7 6 0 -0.616727 -1.343756 -0.166254 8 6 0 -0.616637 1.343884 -0.165550 9 1 0 1.942821 2.497991 -0.153950 10 1 0 4.088456 1.242238 -0.096555 11 1 0 4.088373 -1.242461 -0.097206 12 1 0 1.942653 -2.498040 -0.155258 13 1 0 -0.836396 -1.858445 -1.124277 14 1 0 -0.836272 1.859090 -1.123302 15 16 0 -1.739682 0.000017 0.156117 16 8 0 -2.794601 0.000312 -0.833571 17 8 0 -2.096273 -0.000338 1.557223 18 1 0 -0.687741 2.147027 0.596013 19 1 0 -0.687886 -2.147294 0.594886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420185 0.000000 3 C 2.437847 1.392542 0.000000 4 C 2.793487 2.412818 1.402787 0.000000 5 C 2.412818 2.793487 2.429437 1.395508 0.000000 6 C 1.392542 2.437847 2.819298 2.429437 1.402787 7 C 1.491186 2.457759 3.755347 4.280406 3.817231 8 C 2.457759 1.491186 2.554481 3.817231 4.280406 9 H 3.428676 2.158826 1.088383 2.165154 3.414659 10 H 3.882915 3.398278 2.158780 1.089449 2.157387 11 H 3.398278 3.882915 3.415470 2.157387 1.089449 12 H 2.158826 3.428676 3.907669 3.414659 2.165154 13 H 2.162259 3.155147 4.394405 4.836089 4.266135 14 H 3.155147 2.162259 2.971525 4.266135 4.836089 15 S 2.594418 2.594418 3.949911 4.942474 4.942474 16 O 3.657510 3.657510 4.983377 6.022601 6.022602 17 O 3.394631 3.394631 4.603024 5.548690 5.548690 18 H 3.283659 2.164183 2.827964 4.160673 4.827417 19 H 2.164183 3.283660 4.483788 4.827418 4.160673 6 7 8 9 10 6 C 0.000000 7 C 2.554481 0.000000 8 C 3.755347 2.687640 0.000000 9 H 3.907669 4.616325 2.807654 0.000000 10 H 3.415470 5.369448 4.706697 2.486757 0.000000 11 H 2.158780 4.706697 5.369448 4.312493 2.484700 12 H 1.088383 2.807654 4.616325 4.996031 4.312493 13 H 2.971525 1.109489 3.349979 5.257767 5.909705 14 H 4.394405 3.349980 1.109489 3.011842 5.068299 15 S 3.949911 1.780640 1.780640 4.460587 5.964407 16 O 4.983378 2.644800 2.644800 5.398467 7.032926 17 O 4.603024 2.638977 2.638977 5.048171 6.521491 18 H 4.483787 3.573746 1.109086 2.757803 4.910230 19 H 2.827964 1.109086 3.573746 5.390737 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068299 3.011842 0.000000 14 H 5.909706 5.257767 3.717535 0.000000 15 S 5.964407 4.460587 2.430888 2.430888 0.000000 16 O 7.032926 5.398468 2.715521 2.715521 1.446491 17 O 6.521491 5.048171 3.497183 3.497183 1.445771 18 H 5.897496 5.390736 4.361800 1.749575 2.430995 19 H 4.910230 2.757802 1.749575 4.361800 2.430995 16 17 18 19 16 O 0.000000 17 O 2.490694 0.000000 18 H 3.330308 2.742091 0.000000 19 H 3.330308 2.742091 4.294321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5211962 0.6815571 0.6055486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2824510760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000159 0.000000 0.000403 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100658926373 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055223 -0.000009408 0.000267837 2 6 0.000055225 0.000009265 0.000267841 3 6 0.000055744 -0.000021858 -0.000068747 4 6 0.000049214 0.000009409 -0.000430921 5 6 0.000049213 -0.000009187 -0.000430939 6 6 0.000055746 0.000021890 -0.000068746 7 6 0.000051867 -0.000034064 0.000530743 8 6 0.000051869 0.000033783 0.000530759 9 1 0.000004410 -0.000001934 -0.000006108 10 1 -0.000005746 -0.000003371 -0.000060943 11 1 -0.000005745 0.000003403 -0.000060946 12 1 0.000004410 0.000001937 -0.000006112 13 1 0.000010495 -0.000022549 0.000082564 14 1 0.000010498 0.000022502 0.000082574 15 16 -0.000157590 -0.000000015 0.000077749 16 8 0.000597170 0.000000122 -0.000563034 17 8 -0.000902513 0.000000104 -0.000252932 18 1 0.000010254 -0.000040401 0.000054668 19 1 0.000010258 0.000040374 0.000054693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902513 RMS 0.000218802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019711511 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 17.82201 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734011 -0.710019 -0.172903 2 6 0 0.734059 0.710060 -0.172531 3 6 0 1.938152 1.409553 -0.156893 4 6 0 3.146635 0.697698 -0.134036 5 6 0 3.146588 -0.697839 -0.134402 6 6 0 1.938058 -1.409600 -0.157632 7 6 0 -0.615320 -1.344357 -0.154014 8 6 0 -0.615230 1.344479 -0.153309 9 1 0 1.943952 2.497924 -0.155642 10 1 0 4.089987 1.242258 -0.113137 11 1 0 4.089904 -1.242473 -0.113788 12 1 0 1.943785 -2.497973 -0.156951 13 1 0 -0.834637 -1.867900 -1.107382 14 1 0 -0.834512 1.868537 -1.106402 15 16 0 -1.740650 0.000017 0.156692 16 8 0 -2.785079 0.000315 -0.844110 17 8 0 -2.112098 -0.000337 1.553981 18 1 0 -0.685154 2.140950 0.615457 19 1 0 -0.685298 -2.141226 0.614335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420080 0.000000 3 C 2.437785 1.392615 0.000000 4 C 2.793552 2.412915 1.402743 0.000000 5 C 2.412915 2.793552 2.429387 1.395537 0.000000 6 C 1.392615 2.437785 2.819153 2.429387 1.402743 7 C 1.491120 2.458007 3.755563 4.280502 3.817110 8 C 2.458007 1.491120 2.554214 3.817110 4.280502 9 H 3.428579 2.158839 1.088388 2.165116 3.414628 10 H 3.882980 3.398385 2.158772 1.089448 2.157413 11 H 3.398385 3.882980 3.415426 2.157413 1.089448 12 H 2.158839 3.428579 3.907529 3.414628 2.165116 13 H 2.162082 3.159215 4.396987 4.835310 4.262146 14 H 3.159215 2.162082 2.966463 4.262146 4.835311 15 S 2.595522 2.595522 3.952052 4.945385 4.945385 16 O 3.652271 3.652271 4.976659 6.014630 6.014630 17 O 3.403838 3.403838 4.617294 5.566949 5.566949 18 H 3.280788 2.163917 2.830761 4.162610 4.827345 19 H 2.163917 3.280788 4.481664 4.827345 4.162610 6 7 8 9 10 6 C 0.000000 7 C 2.554214 0.000000 8 C 3.755563 2.688837 0.000000 9 H 3.907529 4.616601 2.807108 0.000000 10 H 3.415426 5.369560 4.706499 2.486759 0.000000 11 H 2.158772 4.706499 5.369560 4.312474 2.484731 12 H 1.088388 2.807108 4.616601 4.995897 4.312474 13 H 2.966463 1.109553 3.358240 5.261824 5.908768 14 H 4.396987 3.358240 1.109553 3.003321 5.062558 15 S 3.952052 1.780519 1.780519 4.462442 5.967605 16 O 4.976659 2.644282 2.644282 5.392196 7.024477 17 O 4.617294 2.638935 2.638935 5.061191 6.541344 18 H 4.481664 3.569920 1.109169 2.763011 4.913296 19 H 2.830761 1.109169 3.569920 5.387721 5.897502 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062558 3.003321 0.000000 14 H 5.908768 5.261824 3.736437 0.000000 15 S 5.967605 4.462442 2.430608 2.430608 0.000000 16 O 7.024477 5.392196 2.713625 2.713625 1.446525 17 O 6.541344 5.061191 3.493215 3.493215 1.445818 18 H 5.897502 5.387721 4.365936 1.749662 2.430664 19 H 4.913296 2.763010 1.749662 4.365936 2.430664 16 17 18 19 16 O 0.000000 17 O 2.490732 0.000000 18 H 3.335017 2.738996 0.000000 19 H 3.335017 2.738996 4.282176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219080 0.6809275 0.6049377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2460559640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100769621900 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051575 -0.000009719 0.000250280 2 6 0.000051575 0.000009582 0.000250295 3 6 0.000049291 -0.000021456 -0.000064833 4 6 0.000039814 0.000009300 -0.000403353 5 6 0.000039814 -0.000009091 -0.000403343 6 6 0.000049291 0.000021486 -0.000064815 7 6 0.000047603 -0.000031261 0.000499254 8 6 0.000047605 0.000030994 0.000499268 9 1 0.000003889 -0.000001902 -0.000005756 10 1 -0.000006681 -0.000003352 -0.000056959 11 1 -0.000006682 0.000003383 -0.000056952 12 1 0.000003889 0.000001904 -0.000005750 13 1 0.000010031 -0.000019936 0.000079442 14 1 0.000010030 0.000019900 0.000079454 15 16 -0.000144048 -0.000000014 0.000072932 16 8 0.000573252 0.000000119 -0.000518235 17 8 -0.000839526 0.000000090 -0.000250809 18 1 0.000009638 -0.000039639 0.000049932 19 1 0.000009639 0.000039610 0.000049948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839526 RMS 0.000205123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021173951 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 18.06622 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734947 -0.709971 -0.166757 2 6 0 0.734994 0.710009 -0.166385 3 6 0 1.939253 1.409485 -0.158496 4 6 0 3.147865 0.697715 -0.143930 5 6 0 3.147818 -0.697850 -0.144295 6 6 0 1.939158 -1.409531 -0.159234 7 6 0 -0.613924 -1.344930 -0.141735 8 6 0 -0.613833 1.345045 -0.141029 9 1 0 1.945010 2.497861 -0.157342 10 1 0 4.091339 1.242277 -0.129683 11 1 0 4.091255 -1.242484 -0.130333 12 1 0 1.944843 -2.497908 -0.158651 13 1 0 -0.832910 -1.877328 -1.090332 14 1 0 -0.832784 1.877955 -1.089347 15 16 0 -1.741560 0.000017 0.157264 16 8 0 -2.775367 0.000317 -0.854548 17 8 0 -2.127834 -0.000335 1.550576 18 1 0 -0.682572 2.134731 0.634924 19 1 0 -0.682716 -2.135018 0.633804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419979 0.000000 3 C 2.437727 1.392683 0.000000 4 C 2.793613 2.413006 1.402702 0.000000 5 C 2.413006 2.793613 2.429340 1.395565 0.000000 6 C 1.392683 2.437727 2.819016 2.429340 1.402702 7 C 1.491057 2.458243 3.755767 4.280590 3.816991 8 C 2.458243 1.491057 2.553959 3.816991 4.280590 9 H 3.428487 2.158851 1.088392 2.165079 3.414599 10 H 3.883042 3.398485 2.158764 1.089447 2.157438 11 H 3.398485 3.883042 3.415383 2.157438 1.089447 12 H 2.158851 3.428487 3.907397 3.414599 2.165079 13 H 2.161918 3.163276 4.399584 4.834573 4.258210 14 H 3.163276 2.161918 2.961442 4.258210 4.834573 15 S 2.596566 2.596566 3.954072 4.948128 4.948128 16 O 3.646899 3.646899 4.969697 6.006332 6.006332 17 O 3.412964 3.412965 4.631383 5.584946 5.584946 18 H 3.277862 2.163660 2.833631 4.164599 4.827276 19 H 2.163660 3.277863 4.479504 4.827276 4.164599 6 7 8 9 10 6 C 0.000000 7 C 2.553959 0.000000 8 C 3.755767 2.689975 0.000000 9 H 3.907397 4.616863 2.806587 0.000000 10 H 3.415383 5.369663 4.706308 2.486761 0.000000 11 H 2.158764 4.706308 5.369663 4.312456 2.484761 12 H 1.088392 2.806587 4.616863 4.995769 4.312456 13 H 2.961442 1.109613 3.366431 5.265889 5.907877 14 H 4.399585 3.366431 1.109613 2.994839 5.056879 15 S 3.954072 1.780406 1.780406 4.464191 5.970616 16 O 4.969697 2.643791 2.643791 5.385702 7.015664 17 O 4.631383 2.638896 2.638896 5.074054 6.560904 18 H 4.479504 3.565943 1.109249 2.768346 4.916434 19 H 2.833631 1.109249 3.565943 5.384647 5.897511 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056880 2.994840 0.000000 14 H 5.907877 5.265890 3.755283 0.000000 15 S 5.970616 4.464191 2.430342 2.430342 0.000000 16 O 7.015665 5.385702 2.711878 2.711878 1.446555 17 O 6.560904 5.074054 3.489172 3.489172 1.445865 18 H 5.897510 5.384647 4.369866 1.749746 2.430353 19 H 4.916434 2.768346 1.749746 4.369866 2.430353 16 17 18 19 16 O 0.000000 17 O 2.490767 0.000000 18 H 3.339767 2.736002 0.000000 19 H 3.339767 2.736002 4.269750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225714 0.6803348 0.6043625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2117677442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000147 0.000000 0.000412 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100873241565 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048081 -0.000010033 0.000233160 2 6 0.000048084 0.000009910 0.000233154 3 6 0.000043251 -0.000021079 -0.000060886 4 6 0.000031205 0.000009175 -0.000376293 5 6 0.000031205 -0.000008980 -0.000376323 6 6 0.000043254 0.000021109 -0.000060888 7 6 0.000043447 -0.000028584 0.000468039 8 6 0.000043449 0.000028337 0.000468053 9 1 0.000003404 -0.000001872 -0.000005392 10 1 -0.000007533 -0.000003335 -0.000053046 11 1 -0.000007532 0.000003363 -0.000053052 12 1 0.000003405 0.000001875 -0.000005397 13 1 0.000009585 -0.000017370 0.000076295 14 1 0.000009589 0.000017319 0.000076302 15 16 -0.000131446 -0.000000016 0.000068192 16 8 0.000548485 0.000000103 -0.000474711 17 8 -0.000777988 0.000000099 -0.000247702 18 1 0.000009024 -0.000038812 0.000045234 19 1 0.000009029 0.000038792 0.000045262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777988 RMS 0.000191702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022808161 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 18.31042 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735862 -0.709925 -0.160627 2 6 0 0.735909 0.709960 -0.160255 3 6 0 1.940278 1.409420 -0.160106 4 6 0 3.148963 0.697730 -0.153809 5 6 0 3.148916 -0.697861 -0.154175 6 6 0 1.940183 -1.409466 -0.160845 7 6 0 -0.612537 -1.345472 -0.129418 8 6 0 -0.612447 1.345580 -0.128713 9 1 0 1.945994 2.497801 -0.159047 10 1 0 4.092510 1.242296 -0.146194 11 1 0 4.092427 -1.242493 -0.146846 12 1 0 1.945827 -2.497848 -0.160357 13 1 0 -0.831214 -1.886722 -1.073131 14 1 0 -0.831087 1.887340 -1.072142 15 16 0 -1.742410 0.000017 0.157832 16 8 0 -2.765470 0.000319 -0.864882 17 8 0 -2.143479 -0.000334 1.547008 18 1 0 -0.679998 2.128373 0.654405 19 1 0 -0.680140 -2.128670 0.653290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419885 0.000000 3 C 2.437672 1.392749 0.000000 4 C 2.793671 2.413093 1.402662 0.000000 5 C 2.413093 2.793671 2.429295 1.395591 0.000000 6 C 1.392749 2.437672 2.818887 2.429295 1.402662 7 C 1.490998 2.458467 3.755960 4.280672 3.816876 8 C 2.458467 1.490998 2.553716 3.816876 4.280672 9 H 3.428401 2.158862 1.088396 2.165044 3.414572 10 H 3.883100 3.398580 2.158756 1.089446 2.157462 11 H 3.398581 3.883100 3.415343 2.157462 1.089446 12 H 2.158862 3.428401 3.907272 3.414572 2.165044 13 H 2.161768 3.167329 4.402197 4.833875 4.254328 14 H 3.167329 2.161768 2.956464 4.254328 4.833875 15 S 2.597550 2.597550 3.955970 4.950702 4.950702 16 O 3.641393 3.641393 4.962493 5.997709 5.997709 17 O 3.422008 3.422008 4.645289 5.602678 5.602678 18 H 3.274885 2.163414 2.836576 4.166640 4.827212 19 H 2.163414 3.274885 4.477308 4.827212 4.166639 6 7 8 9 10 6 C 0.000000 7 C 2.553716 0.000000 8 C 3.755960 2.691052 0.000000 9 H 3.907272 4.617111 2.806093 0.000000 10 H 3.415343 5.369758 4.706124 2.486763 0.000000 11 H 2.158756 4.706124 5.369758 4.312438 2.484789 12 H 1.088396 2.806093 4.617111 4.995649 4.312438 13 H 2.956464 1.109668 3.374546 5.269960 5.907032 14 H 4.402196 3.374546 1.109668 2.986401 5.051265 15 S 3.955970 1.780299 1.780299 4.465833 5.973440 16 O 4.962493 2.643327 2.643327 5.378988 7.006490 17 O 4.645289 2.638860 2.638860 5.086756 6.580169 18 H 4.477308 3.561815 1.109325 2.773809 4.919647 19 H 2.836576 1.109325 3.561815 5.381516 5.897523 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.051265 2.986400 0.000000 14 H 5.907031 5.269960 3.774062 0.000000 15 S 5.973440 4.465833 2.430089 2.430089 0.000000 16 O 7.006490 5.378988 2.710284 2.710283 1.446581 17 O 6.580169 5.086757 3.485057 3.485057 1.445913 18 H 5.897523 5.381516 4.373584 1.749826 2.430063 19 H 4.919647 2.773809 1.749826 4.373584 2.430063 16 17 18 19 16 O 0.000000 17 O 2.490800 0.000000 18 H 3.344554 2.733113 0.000000 19 H 3.344554 2.733113 4.257043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5231879 0.6797788 0.6038230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1795862633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100969904271 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.84D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044695 -0.000010268 0.000216421 2 6 0.000044694 0.000010149 0.000216441 3 6 0.000037728 -0.000020726 -0.000056956 4 6 0.000023309 0.000009125 -0.000349785 5 6 0.000023309 -0.000008943 -0.000349768 6 6 0.000037727 0.000020752 -0.000056943 7 6 0.000039403 -0.000026066 0.000437089 8 6 0.000039405 0.000025831 0.000437101 9 1 0.000002956 -0.000001844 -0.000005042 10 1 -0.000008300 -0.000003318 -0.000049228 11 1 -0.000008301 0.000003346 -0.000049219 12 1 0.000002955 0.000001846 -0.000005036 13 1 0.000009164 -0.000014821 0.000073113 14 1 0.000009163 0.000014792 0.000073120 15 16 -0.000119727 -0.000000009 0.000063569 16 8 0.000522842 0.000000095 -0.000432477 17 8 -0.000717866 0.000000083 -0.000243616 18 1 0.000008421 -0.000037932 0.000040603 19 1 0.000008423 0.000037908 0.000040614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717866 RMS 0.000178528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024642438 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 18.55463 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736756 -0.709882 -0.154514 2 6 0 0.736803 0.709913 -0.154141 3 6 0 1.941227 1.409360 -0.161723 4 6 0 3.149928 0.697745 -0.163674 5 6 0 3.149881 -0.697871 -0.164039 6 6 0 1.941133 -1.409405 -0.162462 7 6 0 -0.611162 -1.345983 -0.117068 8 6 0 -0.611072 1.346085 -0.116362 9 1 0 1.946904 2.497745 -0.160758 10 1 0 4.093503 1.242313 -0.162673 11 1 0 4.093420 -1.242502 -0.163324 12 1 0 1.946737 -2.497791 -0.162066 13 1 0 -0.829547 -1.896077 -1.055782 14 1 0 -0.829420 1.896686 -1.054787 15 16 0 -1.743202 0.000017 0.158398 16 8 0 -2.755387 0.000322 -0.875111 17 8 0 -2.159030 -0.000332 1.543277 18 1 0 -0.677431 2.121876 0.673897 19 1 0 -0.677573 -2.122183 0.672784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419795 0.000000 3 C 2.437620 1.392810 0.000000 4 C 2.793725 2.413174 1.402625 0.000000 5 C 2.413174 2.793725 2.429253 1.395616 0.000000 6 C 1.392810 2.437620 2.818766 2.429253 1.402625 7 C 1.490942 2.458677 3.756142 4.280747 3.816765 8 C 2.458677 1.490942 2.553486 3.816765 4.280747 9 H 3.428319 2.158873 1.088400 2.165011 3.414546 10 H 3.883154 3.398670 2.158749 1.089445 2.157484 11 H 3.398670 3.883154 3.415305 2.157484 1.089445 12 H 2.158873 3.428319 3.907155 3.414546 2.165011 13 H 2.161631 3.171371 4.404821 4.833218 4.250500 14 H 3.171371 2.161631 2.951531 4.250500 4.833218 15 S 2.598473 2.598473 3.957745 4.953108 4.953108 16 O 3.635754 3.635754 4.955047 5.988763 5.988763 17 O 3.430966 3.430966 4.659009 5.620144 5.620144 18 H 3.271855 2.163179 2.839597 4.168734 4.827155 19 H 2.163179 3.271856 4.475078 4.827155 4.168734 6 7 8 9 10 6 C 0.000000 7 C 2.553486 0.000000 8 C 3.756142 2.692068 0.000000 9 H 3.907155 4.617343 2.805625 0.000000 10 H 3.415305 5.369844 4.705947 2.486765 0.000000 11 H 2.158749 4.705947 5.369844 4.312422 2.484815 12 H 1.088400 2.805625 4.617343 4.995536 4.312422 13 H 2.951532 1.109720 3.382581 5.274033 5.906231 14 H 4.404821 3.382581 1.109720 2.978009 5.045716 15 S 3.957745 1.780200 1.780200 4.467370 5.976079 16 O 4.955048 2.642890 2.642890 5.372054 6.996957 17 O 4.659009 2.638828 2.638828 5.099296 6.599136 18 H 4.475077 3.557536 1.109398 2.779399 4.922935 19 H 2.839597 1.109398 3.557536 5.378328 5.897542 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045716 2.978010 0.000000 14 H 5.906231 5.274033 3.792763 0.000000 15 S 5.976079 4.467370 2.429849 2.429850 0.000000 16 O 6.996957 5.372054 2.708842 2.708842 1.446602 17 O 6.599136 5.099296 3.480873 3.480873 1.445960 18 H 5.897541 5.378328 4.377084 1.749902 2.429793 19 H 4.922935 2.779399 1.749902 4.377085 2.429793 16 17 18 19 16 O 0.000000 17 O 2.490831 0.000000 18 H 3.349375 2.730334 0.000000 19 H 3.349375 2.730334 4.244059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237586 0.6792595 0.6033190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1495078367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101059722540 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041464 -0.000010514 0.000200093 2 6 0.000041467 0.000010411 0.000200072 3 6 0.000032589 -0.000020394 -0.000053010 4 6 0.000016164 0.000009047 -0.000323717 5 6 0.000016165 -0.000008879 -0.000323743 6 6 0.000032592 0.000020421 -0.000053006 7 6 0.000035453 -0.000023675 0.000406393 8 6 0.000035456 0.000023462 0.000406408 9 1 0.000002541 -0.000001818 -0.000004682 10 1 -0.000008990 -0.000003303 -0.000045473 11 1 -0.000008989 0.000003327 -0.000045479 12 1 0.000002542 0.000001820 -0.000004689 13 1 0.000008759 -0.000012329 0.000069901 14 1 0.000008761 0.000012282 0.000069907 15 16 -0.000108935 -0.000000019 0.000059038 16 8 0.000496416 0.000000087 -0.000391418 17 8 -0.000659103 0.000000093 -0.000238632 18 1 0.000007822 -0.000036988 0.000036005 19 1 0.000007826 0.000036971 0.000036033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659103 RMS 0.000165590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026732009 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 18.79884 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737628 -0.709842 -0.148414 2 6 0 0.737676 0.709870 -0.148042 3 6 0 1.942101 1.409304 -0.163346 4 6 0 3.150761 0.697760 -0.173524 5 6 0 3.150714 -0.697880 -0.173890 6 6 0 1.942006 -1.409348 -0.164085 7 6 0 -0.609797 -1.346462 -0.104685 8 6 0 -0.609707 1.346558 -0.103979 9 1 0 1.947740 2.497693 -0.162472 10 1 0 4.094318 1.242329 -0.179118 11 1 0 4.094235 -1.242510 -0.179770 12 1 0 1.947572 -2.497738 -0.163782 13 1 0 -0.827910 -1.905389 -1.038286 14 1 0 -0.827782 1.905988 -1.037288 15 16 0 -1.743936 0.000017 0.158960 16 8 0 -2.745121 0.000324 -0.885232 17 8 0 -2.174484 -0.000331 1.539383 18 1 0 -0.674874 2.115241 0.693389 19 1 0 -0.675016 -2.115558 0.692281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419712 0.000000 3 C 2.437572 1.392868 0.000000 4 C 2.793775 2.413250 1.402589 0.000000 5 C 2.413250 2.793775 2.429214 1.395640 0.000000 6 C 1.392868 2.437572 2.818652 2.429214 1.402589 7 C 1.490890 2.458875 3.756311 4.280815 3.816660 8 C 2.458875 1.490890 2.553270 3.816660 4.280815 9 H 3.428242 2.158883 1.088404 2.164980 3.414522 10 H 3.883205 3.398754 2.158742 1.089444 2.157505 11 H 3.398754 3.883205 3.415269 2.157505 1.089444 12 H 2.158883 3.428242 3.907046 3.414522 2.164980 13 H 2.161508 3.175401 4.407456 4.832599 4.246729 14 H 3.175401 2.161508 2.946646 4.246729 4.832599 15 S 2.599334 2.599334 3.959398 4.955345 4.955345 16 O 3.629983 3.629983 4.947362 5.979495 5.979495 17 O 3.439835 3.439835 4.672540 5.637341 5.637341 18 H 3.268774 2.162954 2.842693 4.170884 4.827105 19 H 2.162954 3.268774 4.472813 4.827105 4.170884 6 7 8 9 10 6 C 0.000000 7 C 2.553270 0.000000 8 C 3.756311 2.693020 0.000000 9 H 3.907046 4.617560 2.805186 0.000000 10 H 3.415269 5.369924 4.705779 2.486767 0.000000 11 H 2.158742 4.705779 5.369924 4.312407 2.484839 12 H 1.088404 2.805186 4.617560 4.995431 4.312407 13 H 2.946646 1.109768 3.390531 5.278107 5.905474 14 H 4.407456 3.390531 1.109768 2.969670 5.040235 15 S 3.959398 1.780108 1.780108 4.468800 5.978532 16 O 4.947362 2.642479 2.642478 5.364902 6.987066 17 O 4.672540 2.638802 2.638802 5.111669 6.617804 18 H 4.472813 3.553103 1.109467 2.785116 4.926301 19 H 2.842693 1.109467 3.553103 5.375085 5.897567 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.040235 2.969670 0.000000 14 H 5.905474 5.278106 3.811377 0.000000 15 S 5.978532 4.468800 2.429624 2.429624 0.000000 16 O 6.987066 5.364902 2.707557 2.707556 1.446620 17 O 6.617804 5.111670 3.476620 3.476620 1.446008 18 H 5.897567 5.375085 4.380363 1.749974 2.429543 19 H 4.926301 2.785117 1.749974 4.380363 2.429543 16 17 18 19 16 O 0.000000 17 O 2.490860 0.000000 18 H 3.354227 2.727669 0.000000 19 H 3.354227 2.727669 4.230799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5242844 0.6787769 0.6028504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1215323247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000128 0.000000 0.000424 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101142802378 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038377 -0.000010737 0.000184071 2 6 0.000038376 0.000010634 0.000184092 3 6 0.000027876 -0.000020087 -0.000049084 4 6 0.000009728 0.000008985 -0.000298149 5 6 0.000009728 -0.000008829 -0.000298131 6 6 0.000027874 0.000020110 -0.000049074 7 6 0.000031613 -0.000021447 0.000375952 8 6 0.000031613 0.000021245 0.000375963 9 1 0.000002162 -0.000001793 -0.000004333 10 1 -0.000009599 -0.000003289 -0.000041804 11 1 -0.000009600 0.000003312 -0.000041794 12 1 0.000002161 0.000001795 -0.000004325 13 1 0.000008376 -0.000009856 0.000066653 14 1 0.000008375 0.000009829 0.000066658 15 16 -0.000099032 -0.000000002 0.000054564 16 8 0.000469196 0.000000074 -0.000351538 17 8 -0.000601681 0.000000074 -0.000232689 18 1 0.000007228 -0.000035989 0.000031479 19 1 0.000007229 0.000035971 0.000031490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601681 RMS 0.000152877 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 = 0.000000015 at pt 11 Maximum DWI gradient std dev = 0.029122512 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 19.04304 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738479 -0.709804 -0.142328 2 6 0 0.738527 0.709829 -0.141956 3 6 0 1.942898 1.409252 -0.164973 4 6 0 3.151461 0.697774 -0.183360 5 6 0 3.151415 -0.697889 -0.183726 6 6 0 1.942804 -1.409295 -0.165712 7 6 0 -0.608444 -1.346909 -0.092271 8 6 0 -0.608354 1.346998 -0.091565 9 1 0 1.948501 2.497644 -0.164190 10 1 0 4.094955 1.242345 -0.195533 11 1 0 4.094872 -1.242517 -0.196184 12 1 0 1.948334 -2.497688 -0.165499 13 1 0 -0.826301 -1.914651 -1.020651 14 1 0 -0.826172 1.915241 -1.019646 15 16 0 -1.744610 0.000017 0.159519 16 8 0 -2.734672 0.000326 -0.895244 17 8 0 -2.189840 -0.000329 1.535326 18 1 0 -0.672329 2.108468 0.712879 19 1 0 -0.672471 -2.108797 0.711773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419634 0.000000 3 C 2.437527 1.392922 0.000000 4 C 2.793822 2.413320 1.402556 0.000000 5 C 2.413320 2.793822 2.429177 1.395662 0.000000 6 C 1.392922 2.437527 2.818547 2.429177 1.402556 7 C 1.490842 2.459059 3.756468 4.280877 3.816560 8 C 2.459059 1.490842 2.553067 3.816560 4.280877 9 H 3.428171 2.158892 1.088407 2.164952 3.414500 10 H 3.883252 3.398831 2.158735 1.089443 2.157525 11 H 3.398831 3.883252 3.415236 2.157525 1.089443 12 H 2.158892 3.428171 3.906944 3.414500 2.164952 13 H 2.161398 3.179416 4.410099 4.832019 4.243014 14 H 3.179416 2.161398 2.941810 4.243015 4.832019 15 S 2.600132 2.600132 3.960929 4.957413 4.957413 16 O 3.624079 3.624079 4.939437 5.969906 5.969906 17 O 3.448613 3.448613 4.685879 5.654266 5.654266 18 H 3.265642 2.162741 2.845864 4.173090 4.827065 19 H 2.162741 3.265642 4.470515 4.827065 4.173090 6 7 8 9 10 6 C 0.000000 7 C 2.553067 0.000000 8 C 3.756468 2.693907 0.000000 9 H 3.906944 4.617762 2.804776 0.000000 10 H 3.415236 5.369996 4.705621 2.486770 0.000000 11 H 2.158735 4.705621 5.369996 4.312393 2.484862 12 H 1.088407 2.804776 4.617762 4.995333 4.312393 13 H 2.941810 1.109811 3.398390 5.282177 5.904760 14 H 4.410099 3.398390 1.109811 2.961386 5.034823 15 S 3.960929 1.780023 1.780023 4.470123 5.980799 16 O 4.939437 2.642093 2.642093 5.357532 6.976820 17 O 4.685879 2.638781 2.638781 5.123875 6.636170 18 H 4.470515 3.548518 1.109532 2.790960 4.929744 19 H 2.845864 1.109532 3.548518 5.371788 5.897601 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034823 2.961387 0.000000 14 H 5.904761 5.282178 3.829893 0.000000 15 S 5.980799 4.470123 2.429412 2.429413 0.000000 16 O 6.976820 5.357532 2.706427 2.706427 1.446633 17 O 6.636170 5.123874 3.472303 3.472303 1.446055 18 H 5.897601 5.371788 4.383414 1.750042 2.429313 19 H 4.929744 2.790960 1.750042 4.383415 2.429313 16 17 18 19 16 O 0.000000 17 O 2.490886 0.000000 18 H 3.359104 2.725121 0.000000 19 H 3.359104 2.725121 4.217266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247666 0.6783307 0.6024173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0956581204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101219243063 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035453 -0.000010985 0.000168409 2 6 0.000035453 0.000010897 0.000168401 3 6 0.000023509 -0.000019801 -0.000045151 4 6 0.000004012 0.000008877 -0.000272968 5 6 0.000004011 -0.000008734 -0.000272995 6 6 0.000023513 0.000019823 -0.000045141 7 6 0.000027869 -0.000019359 0.000345745 8 6 0.000027871 0.000019179 0.000345754 9 1 0.000001814 -0.000001770 -0.000003974 10 1 -0.000010136 -0.000003276 -0.000038190 11 1 -0.000010134 0.000003296 -0.000038197 12 1 0.000001815 0.000001772 -0.000003980 13 1 0.000008007 -0.000007441 0.000063372 14 1 0.000008009 0.000007399 0.000063376 15 16 -0.000089976 -0.000000019 0.000050144 16 8 0.000441180 0.000000069 -0.000312804 17 8 -0.000545551 0.000000087 -0.000225808 18 1 0.000006639 -0.000034927 0.000026990 19 1 0.000006643 0.000034914 0.000027016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545551 RMS 0.000140376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.031887519 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 19.28725 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739308 -0.709770 -0.136254 2 6 0 0.739355 0.709792 -0.135882 3 6 0 1.943620 1.409203 -0.166604 4 6 0 3.152030 0.697786 -0.193182 5 6 0 3.151984 -0.697896 -0.193548 6 6 0 1.943525 -1.409246 -0.167343 7 6 0 -0.607102 -1.347322 -0.079830 8 6 0 -0.607012 1.347405 -0.079124 9 1 0 1.949188 2.497599 -0.165910 10 1 0 4.095414 1.242359 -0.211917 11 1 0 4.095331 -1.242523 -0.212569 12 1 0 1.949020 -2.497643 -0.167220 13 1 0 -0.824718 -1.923860 -1.002876 14 1 0 -0.824589 1.924441 -1.001868 15 16 0 -1.745226 0.000017 0.160074 16 8 0 -2.724044 0.000328 -0.905145 17 8 0 -2.205093 -0.000327 1.531107 18 1 0 -0.669797 2.101561 0.732358 19 1 0 -0.669938 -2.101900 0.731256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419562 0.000000 3 C 2.437486 1.392973 0.000000 4 C 2.793866 2.413385 1.402525 0.000000 5 C 2.413385 2.793866 2.429144 1.395683 0.000000 6 C 1.392973 2.437486 2.818450 2.429144 1.402525 7 C 1.490797 2.459229 3.756614 4.280934 3.816466 8 C 2.459229 1.490797 2.552879 3.816466 4.280934 9 H 3.428106 2.158901 1.088411 2.164925 3.414480 10 H 3.883296 3.398903 2.158729 1.089442 2.157543 11 H 3.398903 3.883296 3.415205 2.157543 1.089442 12 H 2.158901 3.428106 3.906850 3.414480 2.164925 13 H 2.161302 3.183414 4.412749 4.831477 4.239358 14 H 3.183414 2.161302 2.937025 4.239358 4.831476 15 S 2.600868 2.600868 3.962336 4.959314 4.959314 16 O 3.618043 3.618043 4.931273 5.959999 5.959999 17 O 3.457297 3.457296 4.699023 5.670918 5.670918 18 H 3.262460 2.162539 2.849112 4.175353 4.827036 19 H 2.162539 3.262460 4.468186 4.827036 4.175353 6 7 8 9 10 6 C 0.000000 7 C 2.552879 0.000000 8 C 3.756614 2.694727 0.000000 9 H 3.906850 4.617949 2.804396 0.000000 10 H 3.415205 5.370061 4.705473 2.486772 0.000000 11 H 2.158729 4.705473 5.370061 4.312380 2.484882 12 H 1.088411 2.804396 4.617949 4.995242 4.312380 13 H 2.937025 1.109850 3.406154 5.286244 5.904089 14 H 4.412749 3.406154 1.109850 2.953163 5.029482 15 S 3.962336 1.779944 1.779944 4.471340 5.982882 16 O 4.931273 2.641733 2.641733 5.349946 6.966220 17 O 4.699023 2.638767 2.638767 5.135908 6.654232 18 H 4.468186 3.543780 1.109593 2.796929 4.933267 19 H 2.849112 1.109593 3.543780 5.368437 5.897646 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029482 2.953163 0.000000 14 H 5.904089 5.286243 3.848301 0.000000 15 S 5.982882 4.471340 2.429216 2.429216 0.000000 16 O 6.966220 5.349946 2.705456 2.705456 1.446643 17 O 6.654232 5.135909 3.467922 3.467922 1.446102 18 H 5.897646 5.368438 4.386235 1.750106 2.429104 19 H 4.933267 2.796929 1.750106 4.386235 2.429104 16 17 18 19 16 O 0.000000 17 O 2.490910 0.000000 18 H 3.364004 2.722695 0.000000 19 H 3.364004 2.722695 4.203461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252061 0.6779209 0.6020195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0718819305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000115 0.000000 0.000431 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101289136989 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032669 -0.000011216 0.000153030 2 6 0.000032669 0.000011131 0.000153043 3 6 0.000019552 -0.000019538 -0.000041242 4 6 -0.000001031 0.000008780 -0.000248236 5 6 -0.000001032 -0.000008651 -0.000248224 6 6 0.000019550 0.000019559 -0.000041234 7 6 0.000024211 -0.000017419 0.000315754 8 6 0.000024211 0.000017249 0.000315763 9 1 0.000001501 -0.000001750 -0.000003625 10 1 -0.000010599 -0.000003262 -0.000034647 11 1 -0.000010600 0.000003282 -0.000034639 12 1 0.000001500 0.000001752 -0.000003618 13 1 0.000007656 -0.000005051 0.000060057 14 1 0.000007655 0.000005027 0.000060059 15 16 -0.000081785 0.000000000 0.000045876 16 8 0.000412402 0.000000056 -0.000275160 17 8 -0.000490647 0.000000065 -0.000218107 18 1 0.000006059 -0.000033809 0.000022570 19 1 0.000006060 0.000033796 0.000022581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490647 RMS 0.000128080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035132662 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 19.53146 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740115 -0.709739 -0.130191 2 6 0 0.740162 0.709757 -0.129819 3 6 0 1.944264 1.409159 -0.168238 4 6 0 3.152468 0.697799 -0.202990 5 6 0 3.152421 -0.697903 -0.203356 6 6 0 1.944170 -1.409201 -0.168977 7 6 0 -0.605772 -1.347702 -0.067363 8 6 0 -0.605681 1.347777 -0.066656 9 1 0 1.949800 2.497559 -0.167633 10 1 0 4.095697 1.242373 -0.228272 11 1 0 4.095614 -1.242528 -0.228923 12 1 0 1.949632 -2.497601 -0.168941 13 1 0 -0.823162 -1.933010 -0.984968 14 1 0 -0.823033 1.933581 -0.983954 15 16 0 -1.745783 0.000016 0.160625 16 8 0 -2.713237 0.000331 -0.914933 17 8 0 -2.220242 -0.000326 1.526726 18 1 0 -0.667280 2.094520 0.751821 19 1 0 -0.667420 -2.094870 0.750722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419496 0.000000 3 C 2.437448 1.393019 0.000000 4 C 2.793906 2.413445 1.402497 0.000000 5 C 2.413445 2.793906 2.429113 1.395702 0.000000 6 C 1.393019 2.437448 2.818361 2.429113 1.402497 7 C 1.490756 2.459385 3.756746 4.280985 3.816378 8 C 2.459385 1.490756 2.552706 3.816379 4.280985 9 H 3.428045 2.158909 1.088413 2.164901 3.414462 10 H 3.883336 3.398969 2.158723 1.089441 2.157560 11 H 3.398969 3.883336 3.415177 2.157560 1.089441 12 H 2.158909 3.428045 3.906764 3.414462 2.164901 13 H 2.161220 3.187394 4.415404 4.830970 4.235760 14 H 3.187394 2.161220 2.932293 4.235760 4.830971 15 S 2.601541 2.601541 3.963620 4.961046 4.961046 16 O 3.611877 3.611877 4.922872 5.949774 5.949775 17 O 3.465884 3.465884 4.711971 5.687293 5.687293 18 H 3.259229 2.162348 2.852436 4.177675 4.827018 19 H 2.162348 3.259229 4.465826 4.827018 4.177675 6 7 8 9 10 6 C 0.000000 7 C 2.552706 0.000000 8 C 3.756746 2.695479 0.000000 9 H 3.906764 4.618119 2.804046 0.000000 10 H 3.415177 5.370120 4.705337 2.486774 0.000000 11 H 2.158723 4.705337 5.370120 4.312368 2.484901 12 H 1.088413 2.804046 4.618119 4.995160 4.312368 13 H 2.932293 1.109885 3.413819 5.290302 5.903459 14 H 4.415404 3.413819 1.109885 2.945004 5.024214 15 S 3.963620 1.779873 1.779873 4.472449 5.984780 16 O 4.922872 2.641397 2.641397 5.342145 6.955269 17 O 4.711970 2.638760 2.638760 5.147769 6.671987 18 H 4.465826 3.538889 1.109650 2.803023 4.936870 19 H 2.852436 1.109650 3.538889 5.365036 5.897704 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.024214 2.945004 0.000000 14 H 5.903459 5.290302 3.866592 0.000000 15 S 5.984779 4.472449 2.429034 2.429034 0.000000 16 O 6.955269 5.342145 2.704643 2.704643 1.446649 17 O 6.671987 5.147769 3.463482 3.463482 1.446148 18 H 5.897703 5.365036 4.388819 1.750164 2.428915 19 H 4.936870 2.803023 1.750164 4.388819 2.428915 16 17 18 19 16 O 0.000000 17 O 2.490932 0.000000 18 H 3.368923 2.720395 0.000000 19 H 3.368922 2.720395 4.189390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256037 0.6775476 0.6016570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0502063082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000109 0.000000 0.000434 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101352569608 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030019 -0.000011419 0.000137938 2 6 0.000030020 0.000011346 0.000137939 3 6 0.000015985 -0.000019297 -0.000037333 4 6 -0.000005422 0.000008699 -0.000223839 5 6 -0.000005423 -0.000008580 -0.000223860 6 6 0.000015988 0.000019316 -0.000037324 7 6 0.000020655 -0.000015642 0.000285963 8 6 0.000020657 0.000015493 0.000285970 9 1 0.000001217 -0.000001730 -0.000003274 10 1 -0.000010992 -0.000003252 -0.000031154 11 1 -0.000010990 0.000003268 -0.000031157 12 1 0.000001218 0.000001732 -0.000003279 13 1 0.000007315 -0.000002722 0.000056704 14 1 0.000007317 0.000002684 0.000056705 15 16 -0.000074335 -0.000000019 0.000041688 16 8 0.000382774 0.000000052 -0.000238669 17 8 -0.000436976 0.000000080 -0.000209425 18 1 0.000005486 -0.000032631 0.000018192 19 1 0.000005488 0.000032622 0.000018216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436976 RMS 0.000115975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.038974850 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 19.77567 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740899 -0.709710 -0.124138 2 6 0 0.740946 0.709725 -0.123766 3 6 0 1.944832 1.409119 -0.169874 4 6 0 3.152773 0.697810 -0.212784 5 6 0 3.152727 -0.697910 -0.213150 6 6 0 1.944738 -1.409161 -0.170613 7 6 0 -0.604454 -1.348047 -0.054871 8 6 0 -0.604363 1.348116 -0.054165 9 1 0 1.950337 2.497521 -0.169355 10 1 0 4.095804 1.242386 -0.244598 11 1 0 4.095721 -1.242532 -0.245250 12 1 0 1.950169 -2.497563 -0.170665 13 1 0 -0.821631 -1.942097 -0.966929 14 1 0 -0.821501 1.942658 -0.965911 15 16 0 -1.746282 0.000016 0.161172 16 8 0 -2.702253 0.000333 -0.924607 17 8 0 -2.235284 -0.000324 1.522183 18 1 0 -0.664779 2.087348 0.771260 19 1 0 -0.664919 -2.087707 0.770166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419436 0.000000 3 C 2.437414 1.393061 0.000000 4 C 2.793942 2.413499 1.402471 0.000000 5 C 2.413499 2.793942 2.429085 1.395719 0.000000 6 C 1.393061 2.437414 2.818280 2.429085 1.402471 7 C 1.490719 2.459527 3.756867 4.281030 3.816298 8 C 2.459527 1.490719 2.552549 3.816298 4.281030 9 H 3.427991 2.158916 1.088416 2.164879 3.414446 10 H 3.883372 3.399029 2.158718 1.089441 2.157575 11 H 3.399029 3.883372 3.415151 2.157575 1.089441 12 H 2.158916 3.427991 3.906686 3.414446 2.164879 13 H 2.161151 3.191353 4.418061 4.830501 4.232222 14 H 3.191353 2.161151 2.927616 4.232222 4.830500 15 S 2.602149 2.602149 3.964781 4.962610 4.962610 16 O 3.605580 3.605580 4.914235 5.939235 5.939234 17 O 3.474373 3.474373 4.724718 5.703390 5.703391 18 H 3.255949 2.162170 2.855836 4.180056 4.827015 19 H 2.162170 3.255948 4.463437 4.827015 4.180056 6 7 8 9 10 6 C 0.000000 7 C 2.552549 0.000000 8 C 3.756867 2.696162 0.000000 9 H 3.906686 4.618274 2.803729 0.000000 10 H 3.415151 5.370173 4.705211 2.486776 0.000000 11 H 2.158718 4.705211 5.370173 4.312358 2.484918 12 H 1.088416 2.803729 4.618274 4.995085 4.312358 13 H 2.927616 1.109915 3.421380 5.294350 5.902869 14 H 4.418061 3.421380 1.109915 2.936913 5.019020 15 S 3.964781 1.779809 1.779809 4.473452 5.986493 16 O 4.914235 2.641085 2.641085 5.334131 6.943968 17 O 4.724718 2.638762 2.638762 5.159453 6.689433 18 H 4.463437 3.533846 1.109703 2.809240 4.940554 19 H 2.855836 1.109703 3.533846 5.361584 5.897775 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.019020 2.936913 0.000000 14 H 5.902868 5.294350 3.884755 0.000000 15 S 5.986493 4.473452 2.428867 2.428867 0.000000 16 O 6.943968 5.334131 2.703990 2.703990 1.446651 17 O 6.689433 5.159453 3.458984 3.458984 1.446193 18 H 5.897775 5.361584 4.391165 1.750217 2.428746 19 H 4.940555 2.809241 1.750217 4.391165 2.428746 16 17 18 19 16 O 0.000000 17 O 2.490952 0.000000 18 H 3.373855 2.718224 0.000000 19 H 3.373855 2.718224 4.175055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259605 0.6772105 0.6013297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0306280769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000103 0.000000 0.000437 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101409619172 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027505 -0.000011620 0.000123073 2 6 0.000027505 0.000011552 0.000123082 3 6 0.000012796 -0.000019081 -0.000033434 4 6 -0.000009163 0.000008611 -0.000199827 5 6 -0.000009164 -0.000008507 -0.000199813 6 6 0.000012795 0.000019098 -0.000033424 7 6 0.000017191 -0.000014021 0.000256362 8 6 0.000017191 0.000013884 0.000256369 9 1 0.000000968 -0.000001713 -0.000002928 10 1 -0.000011314 -0.000003240 -0.000027724 11 1 -0.000011316 0.000003256 -0.000027719 12 1 0.000000967 0.000001715 -0.000002922 13 1 0.000006991 -0.000000423 0.000053314 14 1 0.000006990 0.000000402 0.000053314 15 16 -0.000067656 0.000000005 0.000037572 16 8 0.000352349 0.000000038 -0.000203244 17 8 -0.000384474 0.000000054 -0.000199826 18 1 0.000004919 -0.000031395 0.000013882 19 1 0.000004921 0.000031386 0.000013891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384474 RMS 0.000104057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043622033 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 20.01988 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741661 -0.709685 -0.118094 2 6 0 0.741708 0.709697 -0.117722 3 6 0 1.945323 1.409084 -0.171511 4 6 0 3.152948 0.697820 -0.222565 5 6 0 3.152901 -0.697915 -0.222930 6 6 0 1.945229 -1.409124 -0.172250 7 6 0 -0.603148 -1.348356 -0.042359 8 6 0 -0.603057 1.348419 -0.041652 9 1 0 1.950799 2.497488 -0.171078 10 1 0 4.095734 1.242398 -0.260899 11 1 0 4.095651 -1.242535 -0.261550 12 1 0 1.950632 -2.497529 -0.172387 13 1 0 -0.820125 -1.951115 -0.948765 14 1 0 -0.819994 1.951667 -0.947741 15 16 0 -1.746722 0.000016 0.161715 16 8 0 -2.691095 0.000335 -0.934165 17 8 0 -2.250216 -0.000322 1.517478 18 1 0 -0.662296 2.080045 0.790672 19 1 0 -0.662436 -2.080415 0.789581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419382 0.000000 3 C 2.437383 1.393099 0.000000 4 C 2.793974 2.413547 1.402448 0.000000 5 C 2.413547 2.793974 2.429060 1.395735 0.000000 6 C 1.393099 2.437383 2.818208 2.429060 1.402448 7 C 1.490686 2.459654 3.756975 4.281070 3.816226 8 C 2.459654 1.490686 2.552408 3.816226 4.281071 9 H 3.427942 2.158922 1.088418 2.164859 3.414431 10 H 3.883404 3.399082 2.158713 1.089440 2.157589 11 H 3.399082 3.883404 3.415128 2.157589 1.089440 12 H 2.158922 3.427942 3.906616 3.414431 2.164859 13 H 2.161096 3.195289 4.420719 4.830065 4.228745 14 H 3.195290 2.161096 2.922997 4.228745 4.830065 15 S 2.602694 2.602694 3.965817 4.964007 4.964007 16 O 3.599154 3.599154 4.905363 5.928381 5.928381 17 O 3.482760 3.482760 4.737263 5.719208 5.719207 18 H 3.252621 2.162004 2.859312 4.182497 4.827026 19 H 2.162004 3.252621 4.461021 4.827026 4.182497 6 7 8 9 10 6 C 0.000000 7 C 2.552408 0.000000 8 C 3.756975 2.696775 0.000000 9 H 3.906616 4.618412 2.803444 0.000000 10 H 3.415128 5.370219 4.705098 2.486778 0.000000 11 H 2.158713 4.705098 5.370219 4.312348 2.484933 12 H 1.088418 2.803444 4.618412 4.995017 4.312348 13 H 2.922997 1.109941 3.428832 5.298385 5.902317 14 H 4.420720 3.428832 1.109941 2.928894 5.013901 15 S 3.965817 1.779752 1.779752 4.474347 5.988022 16 O 4.905363 2.640797 2.640797 5.325904 6.932320 17 O 4.737263 2.638773 2.638773 5.170959 6.706569 18 H 4.461020 3.528650 1.109752 2.815580 4.944320 19 H 2.859312 1.109752 3.528650 5.358084 5.897861 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013901 2.928895 0.000000 14 H 5.902318 5.298385 3.902782 0.000000 15 S 5.988022 4.474347 2.428715 2.428715 0.000000 16 O 6.932320 5.325905 2.703497 2.703497 1.446649 17 O 6.706569 5.170959 3.454433 3.454433 1.446237 18 H 5.897861 5.358083 4.393267 1.750266 2.428597 19 H 4.944320 2.815580 1.750266 4.393267 2.428597 16 17 18 19 16 O 0.000000 17 O 2.490970 0.000000 18 H 3.378799 2.716186 0.000000 19 H 3.378799 2.716186 4.160460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262770 0.6769096 0.6010376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0131457657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101460356680 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025123 -0.000011791 0.000108441 2 6 0.000025124 0.000011734 0.000108449 3 6 0.000009986 -0.000018886 -0.000029555 4 6 -0.000012280 0.000008537 -0.000176095 5 6 -0.000012281 -0.000008443 -0.000176115 6 6 0.000009990 0.000018900 -0.000029547 7 6 0.000013807 -0.000012555 0.000226928 8 6 0.000013810 0.000012436 0.000226938 9 1 0.000000747 -0.000001698 -0.000002578 10 1 -0.000011572 -0.000003233 -0.000024334 11 1 -0.000011570 0.000003246 -0.000024335 12 1 0.000000748 0.000001699 -0.000002581 13 1 0.000006676 0.000001815 0.000049887 14 1 0.000006678 -0.000001849 0.000049886 15 16 -0.000061751 -0.000000020 0.000033536 16 8 0.000321133 0.000000038 -0.000168840 17 8 -0.000333095 0.000000072 -0.000189330 18 1 0.000004363 -0.000030098 0.000009611 19 1 0.000004366 0.000030093 0.000009634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333095 RMS 0.000092324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049361819 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 20.26409 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742400 -0.709663 -0.112057 2 6 0 0.742447 0.709672 -0.111684 3 6 0 1.945737 1.409052 -0.173148 4 6 0 3.152991 0.697830 -0.232331 5 6 0 3.152944 -0.697919 -0.232697 6 6 0 1.945643 -1.409092 -0.173887 7 6 0 -0.601854 -1.348630 -0.029827 8 6 0 -0.601764 1.348686 -0.029120 9 1 0 1.951187 2.497459 -0.172799 10 1 0 4.095489 1.242409 -0.277172 11 1 0 4.095406 -1.242538 -0.277824 12 1 0 1.951020 -2.497499 -0.174109 13 1 0 -0.818642 -1.960060 -0.930478 14 1 0 -0.818511 1.960602 -0.929450 15 16 0 -1.747103 0.000016 0.162254 16 8 0 -2.679763 0.000337 -0.943606 17 8 0 -2.265037 -0.000320 1.512612 18 1 0 -0.659833 2.072615 0.810048 19 1 0 -0.659972 -2.072995 0.808962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419334 0.000000 3 C 2.437356 1.393132 0.000000 4 C 2.794003 2.413590 1.402427 0.000000 5 C 2.413590 2.794003 2.429038 1.395749 0.000000 6 C 1.393132 2.437356 2.818144 2.429038 1.402427 7 C 1.490657 2.459767 3.757070 4.281106 3.816162 8 C 2.459767 1.490657 2.552283 3.816162 4.281106 9 H 3.427898 2.158928 1.088421 2.164842 3.414418 10 H 3.883433 3.399130 2.158709 1.089440 2.157601 11 H 3.399130 3.883433 3.415108 2.157601 1.089440 12 H 2.158928 3.427898 3.906555 3.414418 2.164842 13 H 2.161055 3.199202 4.423376 4.829664 4.225328 14 H 3.199201 2.161055 2.918436 4.225328 4.829664 15 S 2.603174 2.603174 3.966730 4.965236 4.965236 16 O 3.592600 3.592600 4.896257 5.917214 5.917214 17 O 3.491044 3.491044 4.749604 5.734742 5.734742 18 H 3.249246 2.161850 2.862863 4.184999 4.827053 19 H 2.161850 3.249246 4.458577 4.827053 4.184999 6 7 8 9 10 6 C 0.000000 7 C 2.552283 0.000000 8 C 3.757070 2.697316 0.000000 9 H 3.906555 4.618535 2.803191 0.000000 10 H 3.415108 5.370260 4.704998 2.486780 0.000000 11 H 2.158709 4.704998 5.370260 4.312340 2.484946 12 H 1.088421 2.803191 4.618535 4.994958 4.312340 13 H 2.918436 1.109962 3.436172 5.302406 5.901805 14 H 4.423376 3.436172 1.109962 2.920952 5.008858 15 S 3.966730 1.779701 1.779701 4.475135 5.989367 16 O 4.896257 2.640532 2.640532 5.317468 6.920326 17 O 4.749604 2.638794 2.638794 5.182283 6.723391 18 H 4.458577 3.523303 1.109797 2.822040 4.948169 19 H 2.862863 1.109797 3.523303 5.354536 5.897965 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008858 2.920952 0.000000 14 H 5.901804 5.302406 3.920663 0.000000 15 S 5.989367 4.475135 2.428580 2.428580 0.000000 16 O 6.920326 5.317467 2.703165 2.703165 1.446644 17 O 6.723391 5.182284 3.449830 3.449830 1.446279 18 H 5.897965 5.354536 4.395124 1.750308 2.428469 19 H 4.948169 2.822040 1.750308 4.395124 2.428469 16 17 18 19 16 O 0.000000 17 O 2.490985 0.000000 18 H 3.383749 2.714284 0.000000 19 H 3.383749 2.714284 4.145609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265541 0.6766450 0.6007806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9977609943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000090 0.000000 0.000442 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101504845807 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022880 -0.000011966 0.000094012 2 6 0.000022879 0.000011913 0.000094019 3 6 0.000007538 -0.000018715 -0.000025697 4 6 -0.000014769 0.000008455 -0.000152684 5 6 -0.000014769 -0.000008376 -0.000152677 6 6 0.000007536 0.000018728 -0.000025680 7 6 0.000010522 -0.000011265 0.000197644 8 6 0.000010521 0.000011160 0.000197648 9 1 0.000000557 -0.000001685 -0.000002247 10 1 -0.000011764 -0.000003224 -0.000020988 11 1 -0.000011765 0.000003236 -0.000020985 12 1 0.000000556 0.000001686 -0.000002244 13 1 0.000006370 0.000004019 0.000046419 14 1 0.000006369 -0.000004037 0.000046417 15 16 -0.000056527 0.000000007 0.000029486 16 8 0.000289073 0.000000022 -0.000135474 17 8 -0.000282848 0.000000044 -0.000177801 18 1 0.000003820 -0.000028745 0.000005412 19 1 0.000003820 0.000028740 0.000005420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289073 RMS 0.000080775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.056630484 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 20.50830 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743116 -0.709644 -0.106026 2 6 0 0.743164 0.709649 -0.105654 3 6 0 1.946074 1.409025 -0.174784 4 6 0 3.152903 0.697838 -0.242085 5 6 0 3.152856 -0.697923 -0.242450 6 6 0 1.945980 -1.409064 -0.175523 7 6 0 -0.600573 -1.348868 -0.017279 8 6 0 -0.600483 1.348917 -0.016571 9 1 0 1.951500 2.497434 -0.174520 10 1 0 4.095068 1.242419 -0.293422 11 1 0 4.094985 -1.242539 -0.294073 12 1 0 1.951333 -2.497473 -0.175829 13 1 0 -0.817182 -1.968928 -0.912074 14 1 0 -0.817050 1.969461 -0.911041 15 16 0 -1.747426 0.000016 0.162788 16 8 0 -2.668260 0.000339 -0.952927 17 8 0 -2.279742 -0.000319 1.507586 18 1 0 -0.657391 2.065059 0.829384 19 1 0 -0.657529 -2.065449 0.828301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419293 0.000000 3 C 2.437333 1.393161 0.000000 4 C 2.794028 2.413627 1.402409 0.000000 5 C 2.413627 2.794028 2.429018 1.395761 0.000000 6 C 1.393161 2.437333 2.818089 2.429018 1.402409 7 C 1.490632 2.459864 3.757152 4.281136 3.816106 8 C 2.459864 1.490632 2.552175 3.816106 4.281136 9 H 3.427861 2.158933 1.088422 2.164827 3.414407 10 H 3.883458 3.399171 2.158705 1.089439 2.157611 11 H 3.399171 3.883458 3.415090 2.157611 1.089439 12 H 2.158933 3.427861 3.906501 3.414407 2.164827 13 H 2.161028 3.203087 4.426030 4.829296 4.221972 14 H 3.203087 2.161028 2.913935 4.221973 4.829296 15 S 2.603590 2.603590 3.967519 4.966297 4.966297 16 O 3.585918 3.585918 4.886919 5.905738 5.905738 17 O 3.499223 3.499223 4.761738 5.749992 5.749992 18 H 3.245826 2.161708 2.866490 4.187562 4.827098 19 H 2.161708 3.245826 4.456108 4.827098 4.187562 6 7 8 9 10 6 C 0.000000 7 C 2.552175 0.000000 8 C 3.757152 2.697784 0.000000 9 H 3.906501 4.618640 2.802973 0.000000 10 H 3.415090 5.370295 4.704911 2.486781 0.000000 11 H 2.158705 4.704911 5.370295 4.312333 2.484958 12 H 1.088422 2.802973 4.618640 4.994906 4.312333 13 H 2.913935 1.109979 3.443396 5.306408 5.901328 14 H 4.426030 3.443396 1.109979 2.913089 5.003893 15 S 3.967519 1.779658 1.779658 4.475816 5.990529 16 O 4.886919 2.640289 2.640289 5.308821 6.907989 17 O 4.761737 2.638826 2.638826 5.193425 6.739899 18 H 4.456108 3.517806 1.109837 2.828619 4.952100 19 H 2.866490 1.109837 3.517806 5.350943 5.898087 11 12 13 14 15 11 H 0.000000 12 H 2.486781 0.000000 13 H 5.003893 2.913090 0.000000 14 H 5.901328 5.306409 3.938388 0.000000 15 S 5.990529 4.475816 2.428461 2.428461 0.000000 16 O 6.907989 5.308822 2.702993 2.702993 1.446636 17 O 6.739899 5.193425 3.445179 3.445179 1.446320 18 H 5.898087 5.350942 4.396732 1.750346 2.428360 19 H 4.952100 2.828619 1.750346 4.396732 2.428360 16 17 18 19 16 O 0.000000 17 O 2.490998 0.000000 18 H 3.388701 2.712520 0.000000 19 H 3.388701 2.712520 4.130508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5267922 0.6764164 0.6005587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9844676121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000084 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101543142700 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020752 -0.000012096 0.000079744 2 6 0.000020754 0.000012055 0.000079754 3 6 0.000005472 -0.000018564 -0.000021848 4 6 -0.000016661 0.000008397 -0.000129502 5 6 -0.000016663 -0.000008327 -0.000129517 6 6 0.000005476 0.000018575 -0.000021851 7 6 0.000007306 -0.000010125 0.000168491 8 6 0.000007307 0.000010037 0.000168496 9 1 0.000000393 -0.000001673 -0.000001907 10 1 -0.000011891 -0.000003217 -0.000017682 11 1 -0.000011889 0.000003227 -0.000017681 12 1 0.000000395 0.000001674 -0.000001908 13 1 0.000006073 0.000006161 0.000042911 14 1 0.000006074 -0.000006192 0.000042907 15 16 -0.000052088 -0.000000018 0.000025601 16 8 0.000256223 0.000000022 -0.000103057 17 8 -0.000233598 0.000000063 -0.000165473 18 1 0.000003280 -0.000027332 0.000001250 19 1 0.000003283 0.000027333 0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256223 RMS 0.000069433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 38 Maximum DWI gradient std dev = 0.066191049 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 20.75251 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001442 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697399 -0.732550 -0.667452 2 6 0 0.697512 0.732947 -0.667139 3 6 0 1.846513 1.414242 -0.077179 4 6 0 2.895978 0.724970 0.426952 5 6 0 2.895850 -0.725387 0.426666 6 6 0 1.846270 -1.414276 -0.077745 7 6 0 -0.429107 -1.421732 -1.024422 8 6 0 -0.428882 1.422459 -1.023783 9 1 0 1.828602 2.504123 -0.077259 10 1 0 3.763574 1.231048 0.849224 11 1 0 3.763355 -1.231783 0.848748 12 1 0 1.828166 -2.504156 -0.078249 13 1 0 -1.142192 -1.088587 -1.772926 14 1 0 -1.142101 1.089728 -1.772334 15 16 0 -1.775602 -0.000017 0.359637 16 8 0 -3.083881 0.000104 -0.202847 17 8 0 -1.377715 -0.000640 1.724638 18 1 0 -0.543011 2.476584 -0.798982 19 1 0 -0.543412 -2.475935 -0.800075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465497 0.000000 3 C 2.505514 1.460281 0.000000 4 C 2.855842 2.455677 1.353003 0.000000 5 C 2.455674 2.855843 2.435770 1.450356 0.000000 6 C 1.460277 2.505513 2.828518 2.435770 1.353004 7 C 1.367996 2.457552 3.757454 4.215566 3.694035 8 C 2.457548 1.367986 2.464458 3.694024 4.215553 9 H 3.479081 2.182748 1.090029 2.135160 3.438414 10 H 3.944293 3.456616 2.137031 1.089565 2.181544 11 H 3.456614 3.944296 3.396037 2.181545 1.089566 12 H 2.182746 3.479081 3.918440 3.438415 2.135160 13 H 2.175530 2.815184 4.251126 4.943204 4.612581 14 H 2.815178 2.175529 3.451185 4.612591 4.943208 15 S 2.776193 2.776292 3.912883 4.727980 4.727909 16 O 3.879525 3.879634 5.130728 6.056466 6.056386 17 O 3.250213 3.250433 3.955260 4.524926 4.524749 18 H 3.443030 2.143957 2.712821 4.049409 4.855986 19 H 2.143966 3.443034 4.622531 4.856005 4.049424 6 7 8 9 10 6 C 0.000000 7 C 2.464466 0.000000 8 C 3.757442 2.844191 0.000000 9 H 3.918439 4.626738 2.676217 0.000000 10 H 3.396037 5.303429 4.595811 2.494635 0.000000 11 H 2.137032 4.595822 5.303416 4.307871 2.462831 12 H 1.090030 2.676222 4.626727 5.008279 4.307871 13 H 3.451176 1.086156 2.715765 4.960693 6.026849 14 H 4.251122 2.715726 1.086150 3.701199 5.564008 15 S 3.912721 2.397904 2.398113 4.410429 5.695409 16 O 5.130547 3.121607 3.121866 5.515286 7.036314 17 O 3.954874 3.236772 3.237177 4.449848 5.358755 18 H 4.622514 3.906490 1.083854 2.479151 4.776465 19 H 2.712832 1.083855 3.906487 5.563263 5.917097 11 12 13 14 15 11 H 0.000000 12 H 2.494636 0.000000 13 H 5.563997 3.701188 0.000000 14 H 6.026856 4.960687 2.178315 0.000000 15 S 5.695307 4.410170 2.476695 2.476726 0.000000 16 O 7.036195 5.514984 2.724069 2.724166 1.424072 17 O 5.358498 4.449232 3.670430 3.670590 1.421810 18 H 5.917076 5.563246 3.744066 1.797135 2.999206 19 H 4.776481 2.479155 1.797140 3.744018 2.998899 16 17 18 19 16 O 0.000000 17 O 2.574141 0.000000 18 H 3.597826 3.633460 0.000000 19 H 3.597421 3.632812 4.952519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9892170 0.6991956 0.6531732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4072754648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= -0.014213 0.000011 -0.026967 Rot= 0.999997 0.000009 0.002386 0.000000 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.375368735962E-02 A.U. after 20 cycles NFock= 19 Conv=0.61D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.52D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.71D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.32D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.56D-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 0.000062794 -0.000210331 -0.000183984 2 6 0.000064902 0.000208570 -0.000182155 3 6 0.000023243 0.000136195 0.000107370 4 6 0.000041922 0.000013086 0.000108781 5 6 0.000042639 -0.000012643 0.000109359 6 6 0.000022997 -0.000137470 0.000106828 7 6 0.001620329 -0.001523829 -0.002394823 8 6 0.001617650 0.001526373 -0.002393139 9 1 0.000014351 0.000011255 0.000024044 10 1 0.000001758 -0.000008773 0.000013045 11 1 0.000001362 0.000008871 0.000012895 12 1 0.000014381 -0.000010958 0.000023995 13 1 0.000069084 -0.000101845 0.000255928 14 1 0.000068259 0.000101287 0.000255739 15 16 -0.003982529 -0.000002861 0.004284322 16 8 -0.000439716 0.000001610 -0.000395749 17 8 0.000253865 0.000001830 0.000988103 18 1 0.000250964 0.000140039 -0.000369933 19 1 0.000251746 -0.000140405 -0.000370627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284322 RMS 0.001007153 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 = 0.000005521 at pt 18 Maximum DWI gradient std dev = 0.078308421 at pt 1 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.24419 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696058 -0.734745 -0.669066 2 6 0 0.696170 0.735141 -0.668747 3 6 0 1.847524 1.414803 -0.076126 4 6 0 2.895786 0.725776 0.427393 5 6 0 2.895659 -0.726192 0.427108 6 6 0 1.847282 -1.414840 -0.076695 7 6 0 -0.417541 -1.430036 -1.037416 8 6 0 -0.417327 1.430763 -1.036761 9 1 0 1.829469 2.504782 -0.075846 10 1 0 3.763828 1.230692 0.850175 11 1 0 3.763607 -1.231427 0.849702 12 1 0 1.829036 -2.504815 -0.076840 13 1 0 -1.147797 -1.087960 -1.764397 14 1 0 -1.147713 1.089096 -1.763797 15 16 0 -1.784117 -0.000023 0.368859 16 8 0 -3.085930 0.000112 -0.204525 17 8 0 -1.376705 -0.000631 1.729049 18 1 0 -0.526678 2.487299 -0.821806 19 1 0 -0.527057 -2.486651 -0.822928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469886 0.000000 3 C 2.509583 1.462449 0.000000 4 C 2.859046 2.457626 1.351719 0.000000 5 C 2.457623 2.859046 2.436328 1.451968 0.000000 6 C 1.462446 2.509582 2.829643 2.436329 1.351720 7 C 1.363530 2.462572 3.761344 4.215605 3.690193 8 C 2.462570 1.363524 2.460208 3.690186 4.215595 9 H 3.482967 2.183466 1.090128 2.134279 3.439319 10 H 3.947435 3.458789 2.136387 1.089579 2.182224 11 H 3.458786 3.947436 3.395743 2.182224 1.089579 12 H 2.183465 3.482967 3.919662 3.439321 2.134279 13 H 2.173549 2.815024 4.252767 4.944102 4.613362 14 H 2.815018 2.173550 3.453370 4.613372 4.944107 15 S 2.787180 2.787277 3.922826 4.736212 4.736139 16 O 3.880625 3.880727 5.133888 6.058617 6.058538 17 O 3.253648 3.253858 3.956989 4.525058 4.524884 18 H 3.449635 2.142158 2.709819 4.046817 4.857849 19 H 2.142163 3.449638 4.627926 4.857864 4.046825 6 7 8 9 10 6 C 0.000000 7 C 2.460212 0.000000 8 C 3.761334 2.860798 0.000000 9 H 3.919662 4.632112 2.669262 0.000000 10 H 3.395744 5.303425 4.591580 2.494507 0.000000 11 H 2.136387 4.591586 5.303414 4.307759 2.462120 12 H 1.090128 2.669263 4.632102 5.009597 4.307760 13 H 3.453359 1.085721 2.721582 4.962168 6.027951 14 H 4.252764 2.721544 1.085717 3.703640 5.565620 15 S 3.922663 2.426948 2.427145 4.419254 5.703158 16 O 5.133713 3.139957 3.140194 5.518249 7.038885 17 O 3.956613 3.258301 3.258681 4.451324 5.358512 18 H 4.627911 3.924781 1.083712 2.471475 4.773156 19 H 2.709821 1.083714 3.924780 5.570076 5.918582 11 12 13 14 15 11 H 0.000000 12 H 2.494506 0.000000 13 H 5.565607 3.703628 0.000000 14 H 6.027957 4.962162 2.177056 0.000000 15 S 5.703052 4.418993 2.477760 2.477784 0.000000 16 O 7.038767 5.517957 2.715412 2.715493 1.422493 17 O 5.358257 4.450724 3.665904 3.666049 1.419895 18 H 5.918565 5.570060 3.749233 1.796664 3.030776 19 H 4.773162 2.471468 1.796669 3.749189 3.030491 16 17 18 19 16 O 0.000000 17 O 2.580729 0.000000 18 H 3.621726 3.663223 0.000000 19 H 3.621359 3.662620 4.973950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9738722 0.6971736 0.6516876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1007043433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000249 0.000000 -0.000254 Rot= 1.000000 0.000000 0.000015 0.000000 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) = 0.315847207753E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=9.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=5.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.67D-08 Max=4.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.39D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=2.90D-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 -0.000041375 -0.000352496 -0.000337766 2 6 -0.000041638 0.000352423 -0.000337049 3 6 0.000140498 0.000160983 0.000194063 4 6 0.000026977 0.000080128 0.000166567 5 6 0.000027037 -0.000080197 0.000166604 6 6 0.000140789 -0.000161189 0.000193808 7 6 0.002771282 -0.002305654 -0.003712726 8 6 0.002769889 0.002306090 -0.003709421 9 1 0.000020952 0.000013900 0.000036534 10 1 0.000002245 -0.000010828 0.000025324 11 1 0.000002246 0.000010829 0.000025360 12 1 0.000020985 -0.000013927 0.000036505 13 1 0.000015865 -0.000086709 0.000247157 14 1 0.000015824 0.000086576 0.000247235 15 16 -0.006322183 -0.000002168 0.006891563 16 8 -0.000725110 0.000001135 -0.000612086 17 8 0.000347694 0.000000888 0.001666861 18 1 0.000413943 0.000221607 -0.000594104 19 1 0.000414081 -0.000221391 -0.000594427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891563 RMS 0.001604820 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 = 0.000003075 at pt 14 Maximum DWI gradient std dev = 0.028516667 at pt 24 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 0.48831 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695114 -0.736545 -0.670562 2 6 0 0.695224 0.736941 -0.670241 3 6 0 1.848443 1.415245 -0.075249 4 6 0 2.895691 0.726394 0.427932 5 6 0 2.895564 -0.726810 0.427647 6 6 0 1.848202 -1.415282 -0.075818 7 6 0 -0.406404 -1.437930 -1.050623 8 6 0 -0.406194 1.438659 -1.049957 9 1 0 1.830266 2.505300 -0.074383 10 1 0 3.763959 1.230379 0.851372 11 1 0 3.763738 -1.231114 0.850899 12 1 0 1.829835 -2.505334 -0.075377 13 1 0 -1.151774 -1.088325 -1.757805 14 1 0 -1.151691 1.089459 -1.757201 15 16 0 -1.792706 -0.000026 0.378264 16 8 0 -3.087962 0.000114 -0.206151 17 8 0 -1.375850 -0.000630 1.733734 18 1 0 -0.509195 2.497941 -0.846387 19 1 0 -0.509570 -2.497288 -0.847522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473487 0.000000 3 C 2.512920 1.464248 0.000000 4 C 2.861717 2.459299 1.350717 0.000000 5 C 2.459297 2.861717 2.436754 1.453204 0.000000 6 C 1.464246 2.512919 2.830527 2.436755 1.350717 7 C 1.360047 2.467457 3.765142 4.215953 3.687000 8 C 2.467455 1.360042 2.456418 3.686994 4.215943 9 H 3.486195 2.184138 1.090207 2.133532 3.439975 10 H 3.950048 3.460624 2.135885 1.089583 2.182714 11 H 3.460621 3.950049 3.395485 2.182715 1.089583 12 H 2.184136 3.486195 3.920623 3.439976 2.133532 13 H 2.171829 2.815279 4.254428 4.944960 4.613875 14 H 2.815273 2.171830 3.454837 4.613884 4.944964 15 S 2.798525 2.798621 3.932763 4.744599 4.744526 16 O 3.882010 3.882112 5.136907 6.060829 6.060751 17 O 3.257469 3.257676 3.958937 4.525456 4.525282 18 H 3.455890 2.140742 2.706537 4.044196 4.859483 19 H 2.140746 3.455893 4.632984 4.859497 4.044204 6 7 8 9 10 6 C 0.000000 7 C 2.456421 0.000000 8 C 3.765133 2.876589 0.000000 9 H 3.920623 4.637327 2.662935 0.000000 10 H 3.395486 5.303714 4.587876 2.494316 0.000000 11 H 2.135885 4.587881 5.303704 4.307580 2.461493 12 H 1.090207 2.662935 4.637317 5.010634 4.307581 13 H 3.454828 1.085314 2.728110 4.963931 6.028982 14 H 4.254425 2.728076 1.085311 3.705205 5.566698 15 S 3.932601 2.455834 2.456022 4.428032 5.710889 16 O 5.136735 3.157825 3.158052 5.521076 7.041358 17 O 3.958564 3.279986 3.280354 4.452881 5.358319 18 H 4.632971 3.942507 1.083573 2.463559 4.769586 19 H 2.706539 1.083574 3.942504 5.576599 5.919864 11 12 13 14 15 11 H 0.000000 12 H 2.494315 0.000000 13 H 5.566686 3.705196 0.000000 14 H 6.028987 4.963926 2.177784 0.000000 15 S 5.710782 4.427772 2.481528 2.481550 0.000000 16 O 7.041241 5.520788 2.709456 2.709534 1.420996 17 O 5.358065 4.452285 3.663897 3.664038 1.418121 18 H 5.919848 5.576584 3.755648 1.796164 3.063823 19 H 4.769591 2.463552 1.796168 3.755607 3.063544 16 17 18 19 16 O 0.000000 17 O 2.587370 0.000000 18 H 3.646790 3.694723 0.000000 19 H 3.646433 3.694134 4.995229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9586660 0.6950609 0.6502139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7885125856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000303 0.000000 -0.000328 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.235296227089E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.34D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=7.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.51D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.30D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-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 -0.000081502 -0.000412988 -0.000432313 2 6 -0.000081707 0.000412986 -0.000431613 3 6 0.000211058 0.000146225 0.000221670 4 6 0.000028640 0.000104315 0.000217813 5 6 0.000028712 -0.000104393 0.000217826 6 6 0.000211289 -0.000146435 0.000221507 7 6 0.003420346 -0.002609041 -0.004518032 8 6 0.003419064 0.002609928 -0.004514644 9 1 0.000023023 0.000012865 0.000043289 10 1 0.000000779 -0.000010484 0.000036792 11 1 0.000000784 0.000010482 0.000036817 12 1 0.000023052 -0.000012893 0.000043269 13 1 0.000007233 -0.000090427 0.000216522 14 1 0.000007197 0.000090356 0.000216632 15 16 -0.007710542 -0.000001878 0.008470540 16 8 -0.000884158 0.000000872 -0.000697182 17 8 0.000341326 0.000000316 0.002136143 18 1 0.000517654 0.000253768 -0.000742372 19 1 0.000517751 -0.000253574 -0.000742665 ------------------------------------------------------------------- Cartesian Forces: Max 0.008470540 RMS 0.001955263 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 = 0.000002189 at pt 67 Maximum DWI gradient std dev = 0.016152400 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 0.73247 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694492 -0.738039 -0.672018 2 6 0 0.694602 0.738435 -0.671694 3 6 0 1.849308 1.415576 -0.074504 4 6 0 2.895673 0.726879 0.428565 5 6 0 2.895546 -0.727295 0.428280 6 6 0 1.849067 -1.415614 -0.075074 7 6 0 -0.395570 -1.445315 -1.064036 8 6 0 -0.395363 1.446046 -1.063360 9 1 0 1.831005 2.505692 -0.072910 10 1 0 3.763990 1.230111 0.852790 11 1 0 3.763770 -1.230846 0.852319 12 1 0 1.830575 -2.505728 -0.073905 13 1 0 -1.154382 -1.089372 -1.752913 14 1 0 -1.154299 1.090506 -1.752305 15 16 0 -1.801353 -0.000028 0.387813 16 8 0 -3.089988 0.000116 -0.207660 17 8 0 -1.375195 -0.000630 1.738667 18 1 0 -0.490975 2.508197 -0.872230 19 1 0 -0.491347 -2.507536 -0.873374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476474 0.000000 3 C 2.515687 1.465776 0.000000 4 C 2.863994 2.460776 1.349913 0.000000 5 C 2.460774 2.863994 2.437069 1.454174 0.000000 6 C 1.465775 2.515686 2.831191 2.437070 1.349913 7 C 1.357259 2.472078 3.768733 4.216463 3.684291 8 C 2.472076 1.357255 2.453021 3.684286 4.216455 9 H 3.488894 2.184754 1.090271 2.132879 3.440443 10 H 3.952274 3.462216 2.135482 1.089580 2.183081 11 H 3.462214 3.952274 3.395249 2.183081 1.089580 12 H 2.184753 3.488894 3.921349 3.440444 2.132880 13 H 2.170278 2.815787 4.256052 4.945762 4.614177 14 H 2.815782 2.170279 3.455769 4.614185 4.945766 15 S 2.810186 2.810280 3.942714 4.753116 4.753043 16 O 3.883657 3.883756 5.139834 6.063094 6.063016 17 O 3.261713 3.261919 3.961142 4.526140 4.525968 18 H 3.461714 2.139595 2.703166 4.041602 4.860891 19 H 2.139598 3.461716 4.637636 4.860904 4.041609 6 7 8 9 10 6 C 0.000000 7 C 2.453023 0.000000 8 C 3.768724 2.891361 0.000000 9 H 3.921349 4.642243 2.657171 0.000000 10 H 3.395250 5.304155 4.584592 2.494085 0.000000 11 H 2.135481 4.584596 5.304146 4.307360 2.460957 12 H 1.090271 2.657170 4.642234 5.011420 4.307360 13 H 3.455762 1.084916 2.734948 4.965827 6.029932 14 H 4.256050 2.734918 1.084913 3.706098 5.567368 15 S 3.942552 2.484542 2.484722 4.436769 5.718609 16 O 5.139663 3.175302 3.175522 5.523789 7.043753 17 O 3.960771 3.301806 3.302165 4.454568 5.358238 18 H 4.637624 3.959312 1.083438 2.455709 4.765913 19 H 2.703168 1.083439 3.959308 5.582698 5.920941 11 12 13 14 15 11 H 0.000000 12 H 2.494084 0.000000 13 H 5.567357 3.706090 0.000000 14 H 6.029937 4.965823 2.179879 0.000000 15 S 5.718502 4.436509 2.487559 2.487579 0.000000 16 O 7.043637 5.523503 2.705801 2.705877 1.419566 17 O 5.357985 4.453975 3.664048 3.664186 1.416481 18 H 5.920926 5.582684 3.762741 1.795656 3.097740 19 H 4.765918 2.455703 1.795660 3.762703 3.097468 16 17 18 19 16 O 0.000000 17 O 2.593975 0.000000 18 H 3.672464 3.727310 0.000000 19 H 3.672115 3.726731 5.015734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436728 0.6928634 0.6487581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4737986271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000344 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143264449895E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=6.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.95D-06 Max=6.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.03D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.46D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047147 -0.000395953 -0.000488726 2 6 -0.000047315 0.000395999 -0.000488096 3 6 0.000242832 0.000112476 0.000211098 4 6 0.000041293 0.000096057 0.000265257 5 6 0.000041351 -0.000096153 0.000265266 6 6 0.000243008 -0.000112672 0.000211005 7 6 0.003704308 -0.002620899 -0.004958076 8 6 0.003703147 0.002622095 -0.004954816 9 1 0.000022675 0.000009927 0.000046277 10 1 -0.000001750 -0.000009216 0.000046888 11 1 -0.000001744 0.000009210 0.000046909 12 1 0.000022697 -0.000009954 0.000046267 13 1 0.000021486 -0.000097300 0.000164807 14 1 0.000021458 0.000097260 0.000164924 15 16 -0.008422045 -0.000001667 0.009332054 16 8 -0.000961097 0.000000651 -0.000689086 17 8 0.000259081 -0.000000097 0.002445749 18 1 0.000578837 0.000255278 -0.000833707 19 1 0.000578925 -0.000255040 -0.000833993 ------------------------------------------------------------------- Cartesian Forces: Max 0.009332054 RMS 0.002132634 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 = 0.000001559 at pt 45 Maximum DWI gradient std dev = 0.010970860 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 0.97664 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694173 -0.739267 -0.673492 2 6 0 0.694282 0.739664 -0.673167 3 6 0 1.850139 1.415800 -0.073877 4 6 0 2.895718 0.727256 0.429300 5 6 0 2.895591 -0.727673 0.429015 6 6 0 1.849899 -1.415839 -0.074447 7 6 0 -0.384985 -1.452111 -1.077660 8 6 0 -0.384781 1.452845 -1.076975 9 1 0 1.831687 2.505964 -0.071450 10 1 0 3.763923 1.229891 0.854437 11 1 0 3.763703 -1.230627 0.853966 12 1 0 1.831257 -2.506001 -0.072445 13 1 0 -1.155730 -1.090845 -1.749694 14 1 0 -1.155648 1.091980 -1.749082 15 16 0 -1.810037 -0.000029 0.397493 16 8 0 -3.092008 0.000117 -0.209007 17 8 0 -1.374798 -0.000630 1.743853 18 1 0 -0.472257 2.517864 -0.899077 19 1 0 -0.472627 -2.517195 -0.900231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478930 0.000000 3 C 2.517958 1.467076 0.000000 4 C 2.865945 2.462094 1.349265 0.000000 5 C 2.462093 2.865945 2.437284 1.454930 0.000000 6 C 1.467075 2.517957 2.831640 2.437285 1.349266 7 C 1.355020 2.476350 3.772038 4.217058 3.681991 8 C 2.476347 1.355016 2.449989 3.681986 4.217050 9 H 3.491120 2.185308 1.090323 2.132303 3.440751 10 H 3.954177 3.463610 2.135158 1.089570 2.183356 11 H 3.463608 3.954178 3.395026 2.183356 1.089570 12 H 2.185307 3.491120 3.921847 3.440752 2.132303 13 H 2.168861 2.816420 4.257568 4.946488 4.614312 14 H 2.816415 2.168862 3.456287 4.614319 4.946492 15 S 2.822153 2.822246 3.952676 4.761732 4.761659 16 O 3.885563 3.885662 5.142687 6.065396 6.065319 17 O 3.266463 3.266667 3.963664 4.527160 4.526987 18 H 3.467037 2.138655 2.699818 4.039074 4.862072 19 H 2.138658 3.467039 4.641826 4.862084 4.039081 6 7 8 9 10 6 C 0.000000 7 C 2.449991 0.000000 8 C 3.772030 2.904956 0.000000 9 H 3.921847 4.646768 2.651956 0.000000 10 H 3.395026 5.304674 4.581682 2.493825 0.000000 11 H 2.135158 4.581686 5.304666 4.307110 2.460518 12 H 1.090323 2.651956 4.646759 5.011965 4.307110 13 H 3.456281 1.084524 2.741765 4.967716 6.030780 14 H 4.257566 2.741738 1.084521 3.706477 5.567720 15 S 3.952515 2.513044 2.513216 4.445455 5.726302 16 O 5.142517 3.192413 3.192627 5.526388 7.046066 17 O 3.963294 3.323772 3.324123 4.456443 5.358330 18 H 4.641815 3.974948 1.083312 2.448115 4.762237 19 H 2.699820 1.083312 3.974943 5.588279 5.921813 11 12 13 14 15 11 H 0.000000 12 H 2.493825 0.000000 13 H 5.567711 3.706471 0.000000 14 H 6.030785 4.967713 2.182825 0.000000 15 S 5.726196 4.445195 2.495678 2.495695 0.000000 16 O 7.045950 5.526103 2.704272 2.704346 1.418200 17 O 5.358076 4.455851 3.666256 3.666391 1.414963 18 H 5.921799 5.588266 3.770075 1.795182 3.132178 19 H 4.762243 2.448109 1.795186 3.770041 3.131913 16 17 18 19 16 O 0.000000 17 O 2.600476 0.000000 18 H 3.698424 3.760648 0.000000 19 H 3.698082 3.760079 5.035059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9289270 0.6905819 0.6473257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1581445386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000377 0.000000 -0.000441 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.463145015999E-03 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019014 -0.000348409 -0.000534118 2 6 0.000018878 0.000348513 -0.000533563 3 6 0.000256017 0.000073201 0.000185149 4 6 0.000054454 0.000078238 0.000307072 5 6 0.000054499 -0.000078359 0.000307085 6 6 0.000256144 -0.000073374 0.000185117 7 6 0.003763742 -0.002446150 -0.005138948 8 6 0.003762687 0.002447557 -0.005135943 9 1 0.000021150 0.000006430 0.000046239 10 1 -0.000004516 -0.000007519 0.000055242 11 1 -0.000004514 0.000007508 0.000055259 12 1 0.000021164 -0.000006459 0.000046237 13 1 0.000043018 -0.000097863 0.000105565 14 1 0.000043001 0.000097858 0.000105681 15 16 -0.008648270 -0.000001504 0.009675949 16 8 -0.000982246 0.000000463 -0.000613339 17 8 0.000120774 -0.000000392 0.002633467 18 1 0.000602460 0.000234171 -0.000875943 19 1 0.000602545 -0.000233910 -0.000876208 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675949 RMS 0.002190289 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 = 0.000001098 at pt 45 Maximum DWI gradient std dev = 0.008526947 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 1.22081 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694151 -0.740272 -0.675051 2 6 0 0.694261 0.740669 -0.674725 3 6 0 1.850954 1.415928 -0.073349 4 6 0 2.895812 0.727550 0.430147 5 6 0 2.895685 -0.727968 0.429862 6 6 0 1.850715 -1.415967 -0.073919 7 6 0 -0.374604 -1.458257 -1.091501 8 6 0 -0.374403 1.458995 -1.090809 9 1 0 1.832319 2.506129 -0.070020 10 1 0 3.763761 1.229718 0.856321 11 1 0 3.763540 -1.230454 0.855850 12 1 0 1.831890 -2.506166 -0.071016 13 1 0 -1.155922 -1.092475 -1.748094 14 1 0 -1.155840 1.093611 -1.747478 15 16 0 -1.818736 -0.000031 0.407292 16 8 0 -3.094024 0.000118 -0.210148 17 8 0 -1.374723 -0.000631 1.749303 18 1 0 -0.453318 2.526763 -0.926650 19 1 0 -0.453686 -2.526085 -0.927813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480941 0.000000 3 C 2.519809 1.468185 0.000000 4 C 2.867626 2.463279 1.348741 0.000000 5 C 2.463278 2.867626 2.437411 1.455518 0.000000 6 C 1.468184 2.519808 2.831896 2.437412 1.348741 7 C 1.353207 2.480212 3.775007 4.217676 3.680035 8 C 2.480210 1.353204 2.447303 3.680031 4.217668 9 H 3.492937 2.185793 1.090365 2.131790 3.440932 10 H 3.955814 3.464838 2.134898 1.089556 2.183565 11 H 3.464836 3.955814 3.394811 2.183565 1.089556 12 H 2.185793 3.492937 3.922142 3.440933 2.131790 13 H 2.167542 2.817040 4.258892 4.947098 4.614313 14 H 2.817037 2.167543 3.456502 4.614319 4.947102 15 S 2.834436 2.834528 3.962648 4.770415 4.770343 16 O 3.887748 3.887846 5.145487 6.067724 6.067647 17 O 3.271819 3.272022 3.966572 4.528564 4.528392 18 H 3.471816 2.137880 2.696617 4.036674 4.863046 19 H 2.137883 3.471817 4.645529 4.863058 4.036681 6 7 8 9 10 6 C 0.000000 7 C 2.447305 0.000000 8 C 3.775000 2.917253 0.000000 9 H 3.922141 4.650837 2.647286 0.000000 10 H 3.394811 5.305213 4.579114 2.493551 0.000000 11 H 2.134898 4.579117 5.305205 4.306844 2.460173 12 H 1.090366 2.647285 4.650830 5.012296 4.306845 13 H 3.456497 1.084144 2.748235 4.969454 6.031487 14 H 4.258891 2.748212 1.084142 3.706503 5.567833 15 S 3.962487 2.541323 2.541488 4.454084 5.733950 16 O 5.145318 3.209188 3.209396 5.528886 7.048296 17 O 3.966203 3.345905 3.346250 4.458577 5.358656 18 H 4.645518 3.989205 1.083191 2.440979 4.758683 19 H 2.696619 1.083191 3.989200 5.593282 5.922503 11 12 13 14 15 11 H 0.000000 12 H 2.493551 0.000000 13 H 5.567825 3.706499 0.000000 14 H 6.031493 4.969452 2.186086 0.000000 15 S 5.733843 4.453826 2.505682 2.505697 0.000000 16 O 7.048180 5.528602 2.704676 2.704749 1.416895 17 O 5.358402 4.457985 3.670392 3.670525 1.413556 18 H 5.922490 5.593269 3.777209 1.794776 3.166774 19 H 4.758688 2.440974 1.794779 3.777177 3.166515 16 17 18 19 16 O 0.000000 17 O 2.606806 0.000000 18 H 3.724331 3.794395 0.000000 19 H 3.723994 3.793834 5.052848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9144452 0.6882162 0.6459201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8426517369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000403 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510686287100E-03 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.23D-08 Max=9.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101753 -0.000291667 -0.000580290 2 6 0.000101636 0.000291803 -0.000579808 3 6 0.000259608 0.000037297 0.000153849 4 6 0.000063986 0.000059230 0.000343485 5 6 0.000064004 -0.000059372 0.000343508 6 6 0.000259682 -0.000037439 0.000153846 7 6 0.003679497 -0.002160624 -0.005138357 8 6 0.003678568 0.002162186 -0.005135697 9 1 0.000019175 0.000003193 0.000044163 10 1 -0.000007269 -0.000005779 0.000062035 11 1 -0.000007267 0.000005762 0.000062052 12 1 0.000019181 -0.000003213 0.000044167 13 1 0.000065754 -0.000090590 0.000046947 14 1 0.000065731 0.000090598 0.000047046 15 16 -0.008533528 -0.000001324 0.009652692 16 8 -0.000967304 0.000000277 -0.000491960 17 8 -0.000055240 -0.000000621 0.002730471 18 1 0.000595973 0.000199655 -0.000878948 19 1 0.000596061 -0.000199371 -0.000879200 ------------------------------------------------------------------- Cartesian Forces: Max 0.009652692 RMS 0.002166335 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= -0.0001678239 Current lowest Hessian eigenvalue = 0.0000539657 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000770 at pt 45 Maximum DWI gradient std dev = 0.007270267 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 1.46499 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694441 -0.741090 -0.676765 2 6 0 0.694550 0.741488 -0.676437 3 6 0 1.851770 1.415976 -0.072909 4 6 0 2.895941 0.727779 0.431117 5 6 0 2.895814 -0.728197 0.430832 6 6 0 1.851531 -1.416015 -0.073479 7 6 0 -0.364396 -1.463701 -1.105568 8 6 0 -0.364198 1.464444 -1.104870 9 1 0 1.832911 2.506204 -0.068634 10 1 0 3.763499 1.229588 0.858462 11 1 0 3.763279 -1.230324 0.857992 12 1 0 1.832481 -2.506242 -0.069629 13 1 0 -1.155038 -1.094015 -1.748067 14 1 0 -1.154956 1.095152 -1.747449 15 16 0 -1.827426 -0.000032 0.417199 16 8 0 -3.096039 0.000118 -0.211037 17 8 0 -1.375039 -0.000633 1.755031 18 1 0 -0.434431 2.534750 -0.954681 19 1 0 -0.434796 -2.534063 -0.955853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482579 0.000000 3 C 2.521307 1.469129 0.000000 4 C 2.869074 2.464344 1.348314 0.000000 5 C 2.464343 2.869074 2.437470 1.455976 0.000000 6 C 1.469128 2.521307 2.831991 2.437471 1.348314 7 C 1.351730 2.483622 3.777607 4.218268 3.678378 8 C 2.483620 1.351727 2.444955 3.678374 4.218262 9 H 3.494404 2.186210 1.090400 2.131333 3.441015 10 H 3.957223 3.465921 2.134689 1.089537 2.183727 11 H 3.465919 3.957223 3.394605 2.183727 1.089537 12 H 2.186210 3.494404 3.922267 3.441016 2.131334 13 H 2.166290 2.817523 4.259942 4.947546 4.614199 14 H 2.817520 2.166291 3.456503 4.614204 4.947550 15 S 2.847057 2.847148 3.972627 4.779131 4.779059 16 O 3.890248 3.890346 5.148257 6.070064 6.069987 17 O 3.277904 3.278106 3.969942 4.530408 4.530236 18 H 3.476021 2.137242 2.693677 4.034471 4.863847 19 H 2.137245 3.476022 4.648740 4.863858 4.034478 6 7 8 9 10 6 C 0.000000 7 C 2.444957 0.000000 8 C 3.777601 2.928145 0.000000 9 H 3.922267 4.654411 2.643168 0.000000 10 H 3.394606 5.305727 4.576867 2.493277 0.000000 11 H 2.134689 4.576869 5.305720 4.306577 2.459912 12 H 1.090400 2.643167 4.654404 5.012447 4.306577 13 H 3.456499 1.083784 2.754059 4.970907 6.032009 14 H 4.259942 2.754038 1.083782 3.706324 5.567768 15 S 3.972467 2.569358 2.569517 4.462658 5.741525 16 O 5.148088 3.225651 3.225855 5.531301 7.050439 17 O 3.969573 3.368233 3.368572 4.461045 5.359277 18 H 4.648730 4.001910 1.083072 2.434488 4.755371 19 H 2.693679 1.083072 4.001905 5.597673 5.923047 11 12 13 14 15 11 H 0.000000 12 H 2.493276 0.000000 13 H 5.567761 3.706321 0.000000 14 H 6.032014 4.970906 2.189167 0.000000 15 S 5.741419 4.462400 2.517396 2.517408 0.000000 16 O 7.050323 5.531018 2.706857 2.706929 1.415648 17 O 5.359023 4.460454 3.676354 3.676486 1.412249 18 H 5.923034 5.597662 3.783738 1.794458 3.201189 19 H 4.755376 2.434485 1.794461 3.783710 3.200937 16 17 18 19 16 O 0.000000 17 O 2.612904 0.000000 18 H 3.749870 3.828244 0.000000 19 H 3.749539 3.827691 5.068813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9002313 0.6857650 0.6445429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5279598134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000421 0.000000 -0.000528 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145874273272E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.63D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.99D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.20D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 0.000192602 -0.000236578 -0.000632184 2 6 0.000192506 0.000236772 -0.000631770 3 6 0.000258862 0.000009484 0.000121590 4 6 0.000067896 0.000042615 0.000375071 5 6 0.000067895 -0.000042780 0.000375105 6 6 0.000258892 -0.000009597 0.000121610 7 6 0.003504464 -0.001818467 -0.005010627 8 6 0.003503639 0.001820108 -0.005008339 9 1 0.000017142 0.000000633 0.000040834 10 1 -0.000009969 -0.000004232 0.000067660 11 1 -0.000009972 0.000004211 0.000067675 12 1 0.000017141 -0.000000653 0.000040841 13 1 0.000086389 -0.000076271 -0.000006832 14 1 0.000086371 0.000076305 -0.000006747 15 16 -0.008183580 -0.000001156 0.009372172 16 8 -0.000930657 0.000000108 -0.000342697 17 8 -0.000253344 -0.000000787 0.002761082 18 1 0.000566817 0.000158930 -0.000852112 19 1 0.000566905 -0.000158644 -0.000852333 ------------------------------------------------------------------- Cartesian Forces: Max 0.009372172 RMS 0.002087871 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 = 0.000000533 at pt 45 Maximum DWI gradient std dev = 0.006507189 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 1.70916 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695067 -0.741752 -0.678707 2 6 0 0.695176 0.742151 -0.678378 3 6 0 1.852604 1.415964 -0.072551 4 6 0 2.896090 0.727958 0.432228 5 6 0 2.895963 -0.728377 0.431943 6 6 0 1.852365 -1.416003 -0.073121 7 6 0 -0.354346 -1.468398 -1.119861 8 6 0 -0.354150 1.469146 -1.119156 9 1 0 1.833472 2.506211 -0.067300 10 1 0 3.763127 1.229493 0.860893 11 1 0 3.762907 -1.230230 0.860424 12 1 0 1.833042 -2.506249 -0.068294 13 1 0 -1.153137 -1.095240 -1.749579 14 1 0 -1.153055 1.096380 -1.748959 15 16 0 -1.836079 -0.000033 0.427198 16 8 0 -3.098062 0.000118 -0.211628 17 8 0 -1.375815 -0.000634 1.761059 18 1 0 -0.415860 2.541718 -0.982910 19 1 0 -0.416223 -2.541022 -0.984089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483903 0.000000 3 C 2.522510 1.469929 0.000000 4 C 2.870318 2.465293 1.347967 0.000000 5 C 2.465292 2.870318 2.437479 1.456335 0.000000 6 C 1.469928 2.522509 2.831967 2.437480 1.347967 7 C 1.350517 2.486550 3.779819 4.218802 3.676987 8 C 2.486548 1.350515 2.442944 3.676983 4.218796 9 H 3.495576 2.186559 1.090428 2.130931 3.441030 10 H 3.958430 3.466869 2.134523 1.089516 2.183855 11 H 3.466868 3.958430 3.394413 2.183855 1.089516 12 H 2.186559 3.495575 3.922264 3.441030 2.130931 13 H 2.165081 2.817754 4.260639 4.947784 4.613982 14 H 2.817751 2.165081 3.456366 4.613988 4.947788 15 S 2.860048 2.860137 3.982610 4.787840 4.787768 16 O 3.893117 3.893215 5.151025 6.072409 6.072332 17 O 3.284854 3.285055 3.973861 4.532749 4.532576 18 H 3.479638 2.136723 2.691098 4.032537 4.864514 19 H 2.136725 3.479639 4.651474 4.864525 4.032543 6 7 8 9 10 6 C 0.000000 7 C 2.442946 0.000000 8 C 3.779813 2.937544 0.000000 9 H 3.922264 4.657461 2.639620 0.000000 10 H 3.394413 5.306183 4.574931 2.493014 0.000000 11 H 2.134522 4.574934 5.306178 4.306319 2.459723 12 H 1.090428 2.639620 4.657455 5.012460 4.306319 13 H 3.456363 1.083448 2.758965 4.971955 6.032296 14 H 4.260640 2.758947 1.083446 3.706068 5.567575 15 S 3.982450 2.597118 2.597270 4.471173 5.748994 16 O 5.150856 3.241821 3.242021 5.533656 7.052487 17 O 3.973492 3.390786 3.391119 4.463932 5.360246 18 H 4.651465 4.012926 1.082951 2.428806 4.752418 19 H 2.691101 1.082952 4.012922 5.601445 5.923488 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.567568 3.706067 0.000000 14 H 6.032302 4.971956 2.191620 0.000000 15 S 5.748887 4.470915 2.530662 2.530672 0.000000 16 O 7.052372 5.533373 2.710690 2.710761 1.414462 17 O 5.359992 4.463340 3.684064 3.684194 1.411037 18 H 5.923476 5.601434 3.789304 1.794238 3.235109 19 H 4.752424 2.428803 1.794241 3.789279 3.234864 16 17 18 19 16 O 0.000000 17 O 2.618707 0.000000 18 H 3.774760 3.861921 0.000000 19 H 3.774434 3.861376 5.082741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862820 0.6832265 0.6431948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2143841500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000433 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.236154534946E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.62D-06 Max=6.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=8.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.69D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286058 -0.000187854 -0.000690236 2 6 0.000285982 0.000188102 -0.000689884 3 6 0.000256756 -0.000008556 0.000089566 4 6 0.000065506 0.000029519 0.000402568 5 6 0.000065482 -0.000029706 0.000402609 6 6 0.000256748 0.000008474 0.000089595 7 6 0.003274081 -0.001458624 -0.004794760 8 6 0.003273355 0.001460299 -0.004792851 9 1 0.000015317 -0.000001100 0.000036741 10 1 -0.000012693 -0.000003010 0.000072497 11 1 -0.000012699 0.000002983 0.000072513 12 1 0.000015310 0.000001084 0.000036750 13 1 0.000103343 -0.000056871 -0.000053584 14 1 0.000103326 0.000056921 -0.000053518 15 16 -0.007676825 -0.000000981 0.008915630 16 8 -0.000882603 -0.000000050 -0.000179678 17 8 -0.000460444 -0.000000913 0.002743946 18 1 0.000521958 0.000117468 -0.000803857 19 1 0.000522043 -0.000117186 -0.000804046 ------------------------------------------------------------------- Cartesian Forces: Max 0.008915630 RMS 0.001974452 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 = 0.000000361 at pt 45 Maximum DWI gradient std dev = 0.006012560 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 1.95333 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696065 -0.742283 -0.680953 2 6 0 0.696174 0.742683 -0.680623 3 6 0 1.853473 1.415913 -0.072278 4 6 0 2.896239 0.728099 0.433498 5 6 0 2.896112 -0.728518 0.433213 6 6 0 1.853234 -1.415953 -0.072847 7 6 0 -0.344448 -1.472314 -1.134367 8 6 0 -0.344255 1.473067 -1.133657 9 1 0 1.834015 2.506169 -0.066032 10 1 0 3.762627 1.229425 0.863660 11 1 0 3.762406 -1.230164 0.863191 12 1 0 1.833586 -2.506209 -0.067026 13 1 0 -1.150269 -1.095958 -1.752594 14 1 0 -1.150187 1.097100 -1.751971 15 16 0 -1.844662 -0.000034 0.437270 16 8 0 -3.100103 0.000118 -0.211875 17 8 0 -1.377129 -0.000637 1.767410 18 1 0 -0.397854 2.547597 -1.011083 19 1 0 -0.398214 -2.546891 -1.012270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484966 0.000000 3 C 2.523468 1.470600 0.000000 4 C 2.871375 2.466124 1.347686 0.000000 5 C 2.466123 2.871374 2.437457 1.456617 0.000000 6 C 1.470600 2.523467 2.831865 2.437458 1.347686 7 C 1.349518 2.488974 3.781633 4.219251 3.675837 8 C 2.488972 1.349516 2.441270 3.675834 4.219246 9 H 3.496499 2.186845 1.090448 2.130583 3.441002 10 H 3.959452 3.467688 2.134390 1.089493 2.183958 11 H 3.467687 3.959453 3.394237 2.183958 1.089493 12 H 2.186845 3.496499 3.922175 3.441003 2.130584 13 H 2.163896 2.817636 4.260918 4.947768 4.613671 14 H 2.817634 2.163897 3.456152 4.613676 4.947772 15 S 2.873439 2.873527 3.992587 4.796493 4.796420 16 O 3.896419 3.896516 5.153822 6.074750 6.074672 17 O 3.292818 3.293018 3.978423 4.535642 4.535469 18 H 3.482666 2.136309 2.688966 4.030935 4.865094 19 H 2.136311 3.482667 4.653761 4.865103 4.030941 6 7 8 9 10 6 C 0.000000 7 C 2.441272 0.000000 8 C 3.781628 2.945382 0.000000 9 H 3.922175 4.659976 2.636662 0.000000 10 H 3.394238 5.306560 4.573304 2.492778 0.000000 11 H 2.134390 4.573306 5.306555 4.306081 2.459589 12 H 1.090449 2.636662 4.659971 5.012378 4.306081 13 H 3.456150 1.083141 2.762722 4.972501 6.032307 14 H 4.260919 2.762706 1.083139 3.705851 5.567295 15 S 3.992428 2.624556 2.624703 4.479625 5.756307 16 O 5.153652 3.257711 3.257907 5.535981 7.054433 17 O 3.978053 3.413586 3.413916 4.467329 5.361614 18 H 4.653753 4.022156 1.082826 2.424062 4.749930 19 H 2.688969 1.082827 4.022152 5.604609 5.923873 11 12 13 14 15 11 H 0.000000 12 H 2.492778 0.000000 13 H 5.567289 3.705851 0.000000 14 H 6.032313 4.972502 2.193059 0.000000 15 S 5.756200 4.479367 2.545336 2.545345 0.000000 16 O 7.054317 5.535697 2.716073 2.716144 1.413337 17 O 5.361358 4.466736 3.693456 3.693585 1.409914 18 H 5.923862 5.604598 3.793608 1.794119 3.268243 19 H 4.749935 2.424061 1.794121 3.793586 3.268005 16 17 18 19 16 O 0.000000 17 O 2.624159 0.000000 18 H 3.798754 3.895189 0.000000 19 H 3.798433 3.894651 5.094489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8725893 0.6805998 0.6418753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9020204542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320744592386E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.77D-07 Max=7.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377436 -0.000146978 -0.000752088 2 6 0.000377376 0.000147281 -0.000751795 3 6 0.000255000 -0.000017299 0.000057331 4 6 0.000056881 0.000019966 0.000426682 5 6 0.000056839 -0.000020171 0.000426727 6 6 0.000254954 0.000017247 0.000057358 7 6 0.003013265 -0.001109194 -0.004519733 8 6 0.003012636 0.001110863 -0.004518190 9 1 0.000013874 -0.000002033 0.000032088 10 1 -0.000015533 -0.000002147 0.000076845 11 1 -0.000015543 0.000002116 0.000076861 12 1 0.000013862 0.000002021 0.000032096 13 1 0.000115997 -0.000034841 -0.000092183 14 1 0.000115980 0.000034903 -0.000092137 15 16 -0.007072396 -0.000000801 0.008344388 16 8 -0.000830228 -0.000000197 -0.000014059 17 8 -0.000665728 -0.000001009 0.002693029 18 1 0.000467624 0.000079131 -0.000741531 19 1 0.000467705 -0.000078858 -0.000741689 ------------------------------------------------------------------- Cartesian Forces: Max 0.008344388 RMS 0.001840449 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 = 0.000000236 at pt 45 Maximum DWI gradient std dev = 0.005645837 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 = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 2.19749 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697471 -0.742705 -0.683576 2 6 0 0.697580 0.743105 -0.683245 3 6 0 1.854395 1.415845 -0.072099 4 6 0 2.896370 0.728211 0.434950 5 6 0 2.896243 -0.728630 0.434665 6 6 0 1.854156 -1.415885 -0.072669 7 6 0 -0.334710 -1.475431 -1.149062 8 6 0 -0.334518 1.476189 -1.148347 9 1 0 1.834560 2.506103 -0.064853 10 1 0 3.761970 1.229377 0.866820 11 1 0 3.761749 -1.230117 0.866351 12 1 0 1.834130 -2.506142 -0.065847 13 1 0 -1.146485 -1.096016 -1.757063 14 1 0 -1.146404 1.097162 -1.756440 15 16 0 -1.853136 -0.000035 0.447386 16 8 0 -3.102174 0.000117 -0.211730 17 8 0 -1.379054 -0.000639 1.774108 18 1 0 -0.380632 2.552357 -1.038958 19 1 0 -0.380989 -2.551640 -1.040151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485810 0.000000 3 C 2.524225 1.471156 0.000000 4 C 2.872255 2.466832 1.347461 0.000000 5 C 2.466832 2.872255 2.437423 1.456841 0.000000 6 C 1.471155 2.524224 2.831729 2.437423 1.347461 7 C 1.348689 2.490885 3.783055 4.219598 3.674909 8 C 2.490884 1.348688 2.439937 3.674907 4.219594 9 H 3.497218 2.187074 1.090463 2.130292 3.440957 10 H 3.960301 3.468379 2.134287 1.089469 2.184041 11 H 3.468378 3.960302 3.394084 2.184041 1.089469 12 H 2.187074 3.497218 3.922044 3.440958 2.130292 13 H 2.162725 2.817096 4.260731 4.947464 4.613274 14 H 2.817094 2.162725 3.455916 4.613278 4.947469 15 S 2.887253 2.887340 4.002545 4.805029 4.804957 16 O 3.900222 3.900319 5.156681 6.077076 6.076998 17 O 3.301943 3.302143 3.983730 4.539143 4.538970 18 H 3.485116 2.135992 2.687345 4.029722 4.865629 19 H 2.135994 3.485117 4.655642 4.865638 4.029727 6 7 8 9 10 6 C 0.000000 7 C 2.439938 0.000000 8 C 3.783050 2.951620 0.000000 9 H 3.922044 4.661958 2.634308 0.000000 10 H 3.394084 5.306840 4.571983 2.492579 0.000000 11 H 2.134287 4.571985 5.306836 4.305873 2.459495 12 H 1.090463 2.634309 4.661953 5.012245 4.305873 13 H 3.455914 1.082867 2.765152 4.972471 6.032010 14 H 4.260733 2.765138 1.082865 3.705769 5.566966 15 S 4.002387 2.651614 2.651755 4.488008 5.763401 16 O 5.156511 3.273331 3.273524 5.538310 7.056262 17 O 3.983360 3.436654 3.436979 4.471337 5.363418 18 H 4.655634 4.029554 1.082695 2.420350 4.747991 19 H 2.687348 1.082696 4.029550 5.607194 5.924251 11 12 13 14 15 11 H 0.000000 12 H 2.492579 0.000000 13 H 5.566960 3.705770 0.000000 14 H 6.032017 4.972472 2.193178 0.000000 15 S 5.763295 4.487751 2.561274 2.561281 0.000000 16 O 7.056145 5.538025 2.722918 2.722989 1.412279 17 O 5.363161 4.470742 3.704472 3.704600 1.408881 18 H 5.924241 5.607185 3.796423 1.794096 3.300332 19 H 4.747995 2.420349 1.794098 3.796404 3.300102 16 17 18 19 16 O 0.000000 17 O 2.629201 0.000000 18 H 3.821652 3.927846 0.000000 19 H 3.821334 3.927314 5.103997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8591424 0.6778858 0.6405838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5908256390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.399059922347E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.17D-07 Max=7.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.13D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462267 -0.000113935 -0.000813858 2 6 0.000462227 0.000114294 -0.000813614 3 6 0.000254488 -0.000018582 0.000023844 4 6 0.000042573 0.000013514 0.000447933 5 6 0.000042513 -0.000013736 0.000447978 6 6 0.000254414 0.000018560 0.000023867 7 6 0.002740275 -0.000790300 -0.004207672 8 6 0.002739735 0.000791929 -0.004206468 9 1 0.000012952 -0.000002319 0.000026882 10 1 -0.000018572 -0.000001620 0.000080874 11 1 -0.000018585 0.000001586 0.000080889 12 1 0.000012935 0.000002309 0.000026889 13 1 0.000124245 -0.000012609 -0.000122169 14 1 0.000124230 0.000012682 -0.000122142 15 16 -0.006415830 -0.000000618 0.007705715 16 8 -0.000777959 -0.000000331 0.000145529 17 8 -0.000860423 -0.000001083 0.002618521 18 1 0.000409221 0.000046348 -0.000671437 19 1 0.000409295 -0.000046091 -0.000671561 ------------------------------------------------------------------- Cartesian Forces: Max 0.007705715 RMS 0.001696551 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 = 0.000000143 at pt 33 Maximum DWI gradient std dev = 0.005317951 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 2.44164 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699318 -0.743034 -0.686644 2 6 0 0.699427 0.743436 -0.686312 3 6 0 1.855389 1.415779 -0.072038 4 6 0 2.896459 0.728301 0.436609 5 6 0 2.896331 -0.728722 0.436324 6 6 0 1.855150 -1.415819 -0.072608 7 6 0 -0.325141 -1.477753 -1.163902 8 6 0 -0.324951 1.478517 -1.163183 9 1 0 1.835131 2.506029 -0.063805 10 1 0 3.761124 1.229340 0.870437 11 1 0 3.760902 -1.230082 0.869970 12 1 0 1.834700 -2.506069 -0.064799 13 1 0 -1.141846 -1.095316 -1.762914 14 1 0 -1.141765 1.096465 -1.762290 15 16 0 -1.861451 -0.000036 0.457509 16 8 0 -3.104290 0.000116 -0.211150 17 8 0 -1.381666 -0.000642 1.781175 18 1 0 -0.364374 2.556010 -1.066304 19 1 0 -0.364729 -2.555283 -1.067503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486470 0.000000 3 C 2.524820 1.471607 0.000000 4 C 2.872969 2.467414 1.347284 0.000000 5 C 2.467413 2.872969 2.437392 1.457024 0.000000 6 C 1.471607 2.524819 2.831598 2.437392 1.347284 7 C 1.348000 2.492291 3.784099 4.219837 3.674188 8 C 2.492290 1.347999 2.438938 3.674186 4.219833 9 H 3.497773 2.187253 1.090470 2.130058 3.440915 10 H 3.960987 3.468942 2.134208 1.089446 2.184108 11 H 3.468942 3.960987 3.393956 2.184108 1.089446 12 H 2.187253 3.497772 3.921910 3.440915 2.130059 13 H 2.161561 2.816090 4.260056 4.946857 4.612799 14 H 2.816090 2.161561 3.455698 4.612804 4.946861 15 S 2.901495 2.901582 4.012463 4.813380 4.813307 16 O 3.904587 3.904685 5.159638 6.079377 6.079299 17 O 3.312367 3.312566 3.989884 4.543300 4.543125 18 H 3.487015 2.135764 2.686269 4.028932 4.866164 19 H 2.135766 3.487016 4.657168 4.866172 4.028937 6 7 8 9 10 6 C 0.000000 7 C 2.438940 0.000000 8 C 3.784095 2.956270 0.000000 9 H 3.921910 4.663423 2.632560 0.000000 10 H 3.393957 5.307019 4.570964 2.492427 0.000000 11 H 2.134208 4.570966 5.307016 4.305701 2.459422 12 H 1.090470 2.632561 4.663418 5.012099 4.305701 13 H 3.455697 1.082627 2.766154 4.971826 6.031391 14 H 4.260058 2.766142 1.082625 3.705892 5.566618 15 S 4.012305 2.678221 2.678357 4.496316 5.770202 16 O 5.159468 3.288693 3.288884 5.540685 7.057955 17 O 3.989513 3.459997 3.460319 4.476063 5.365686 18 H 4.657160 4.035134 1.082558 2.417710 4.746657 19 H 2.686272 1.082558 4.035131 5.609249 5.924664 11 12 13 14 15 11 H 0.000000 12 H 2.492427 0.000000 13 H 5.566613 3.705894 0.000000 14 H 6.031398 4.971828 2.191780 0.000000 15 S 5.770095 4.496059 2.578323 2.578327 0.000000 16 O 7.057837 5.540398 2.731140 2.731211 1.411295 17 O 5.365429 4.475466 3.717041 3.717169 1.407937 18 H 5.924656 5.609241 3.797619 1.794159 3.331159 19 H 4.746661 2.417710 1.794161 3.797602 3.330935 16 17 18 19 16 O 0.000000 17 O 2.633779 0.000000 18 H 3.843308 3.959734 0.000000 19 H 3.842994 3.959207 5.111293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8459282 0.6750883 0.6393187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2806789128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000430 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470942089999E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536426 -0.000087841 -0.000870967 2 6 0.000536398 0.000088247 -0.000870773 3 6 0.000255516 -0.000014881 -0.000011856 4 6 0.000023508 0.000009511 0.000466585 5 6 0.000023435 -0.000009741 0.000466629 6 6 0.000255412 0.000014889 -0.000011849 7 6 0.002468751 -0.000515513 -0.003876155 8 6 0.002468306 0.000517081 -0.003875256 9 1 0.000012657 -0.000002143 0.000021032 10 1 -0.000021830 -0.000001369 0.000084603 11 1 -0.000021844 0.000001332 0.000084617 12 1 0.000012636 0.000002139 0.000021037 13 1 0.000128350 0.000007641 -0.000143627 14 1 0.000128336 -0.000007562 -0.000143619 15 16 -0.005742446 -0.000000429 0.007036717 16 8 -0.000728501 -0.000000455 0.000292393 17 8 -0.001037546 -0.000001142 0.002527946 18 1 0.000351185 0.000020310 -0.000598680 19 1 0.000351251 -0.000020072 -0.000598777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036717 RMS 0.001550710 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 = 0.000000075 at pt 33 Maximum DWI gradient std dev = 0.004981632 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 2.68579 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701628 -0.743289 -0.690214 2 6 0 0.701736 0.743692 -0.689882 3 6 0 1.856475 1.415731 -0.072126 4 6 0 2.896479 0.728377 0.438500 5 6 0 2.896351 -0.728799 0.438216 6 6 0 1.856235 -1.415771 -0.072695 7 6 0 -0.315758 -1.479315 -1.178829 8 6 0 -0.315570 1.480085 -1.178107 9 1 0 1.835762 2.505966 -0.062949 10 1 0 3.760047 1.229307 0.874579 11 1 0 3.759825 -1.230051 0.874112 12 1 0 1.835330 -2.506006 -0.063943 13 1 0 -1.136430 -1.093823 -1.770041 14 1 0 -1.136350 1.094977 -1.769417 15 16 0 -1.869557 -0.000036 0.467595 16 8 0 -3.106462 0.000115 -0.210097 17 8 0 -1.385030 -0.000646 1.788627 18 1 0 -0.349203 2.558617 -1.092913 19 1 0 -0.349555 -2.557880 -1.094117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486981 0.000000 3 C 2.525286 1.471965 0.000000 4 C 2.873529 2.467869 1.347146 0.000000 5 C 2.467869 2.873529 2.437375 1.457176 0.000000 6 C 1.471965 2.525286 2.831502 2.437376 1.347146 7 C 1.347424 2.493216 3.784796 4.219968 3.673657 8 C 2.493215 1.347423 2.438261 3.673655 4.219965 9 H 3.498197 2.187389 1.090471 2.129881 3.440889 10 H 3.961520 3.469384 2.134149 1.089424 2.184162 11 H 3.469384 3.961521 3.393857 2.184162 1.089424 12 H 2.187389 3.498196 3.921803 3.440890 2.129882 13 H 2.160407 2.814616 4.258904 4.945951 4.612263 14 H 2.814615 2.160407 3.455529 4.612267 4.945956 15 S 2.916151 2.916236 4.022314 4.821466 4.821394 16 O 3.909566 3.909664 5.162727 6.081641 6.081562 17 O 3.324201 3.324400 3.996984 4.548147 4.547972 18 H 3.488408 2.135616 2.685742 4.028580 4.866732 19 H 2.135618 3.488409 4.658392 4.866738 4.028584 6 7 8 9 10 6 C 0.000000 7 C 2.438262 0.000000 8 C 3.784792 2.959400 0.000000 9 H 3.921803 4.664407 2.631395 0.000000 10 H 3.393858 5.307100 4.570237 2.492326 0.000000 11 H 2.134149 4.570238 5.307097 4.305569 2.459358 12 H 1.090471 2.631396 4.664403 5.011973 4.305569 13 H 3.455529 1.082422 2.765719 4.970571 6.030460 14 H 4.258906 2.765708 1.082421 3.706262 5.566279 15 S 4.022157 2.704306 2.704436 4.504544 5.776623 16 O 5.162555 3.303814 3.304003 5.543152 7.059490 17 O 3.996611 3.483619 3.483938 4.481623 5.368435 18 H 4.658386 4.038984 1.082414 2.416127 4.745948 19 H 2.685745 1.082414 4.038981 5.610834 5.925148 11 12 13 14 15 11 H 0.000000 12 H 2.492326 0.000000 13 H 5.566275 3.706264 0.000000 14 H 6.030466 4.970574 2.188800 0.000000 15 S 5.776516 4.504288 2.596317 2.596319 0.000000 16 O 7.059371 5.542862 2.740648 2.740719 1.410391 17 O 5.368175 4.481023 3.731080 3.731207 1.407086 18 H 5.925141 5.610826 3.797176 1.794297 3.360561 19 H 4.745952 2.416128 1.794298 3.797162 3.360344 16 17 18 19 16 O 0.000000 17 O 2.637846 0.000000 18 H 3.863648 3.990745 0.000000 19 H 3.863336 3.990222 5.116497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8329306 0.6722143 0.6380778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9713953438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536533517413E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.49D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596512 -0.000067593 -0.000919113 2 6 0.000596504 0.000068042 -0.000918959 3 6 0.000257906 -0.000008772 -0.000050142 4 6 0.000000897 0.000007273 0.000482536 5 6 0.000000813 -0.000007511 0.000482574 6 6 0.000257784 0.000008808 -0.000050145 7 6 0.002208784 -0.000292459 -0.003539236 8 6 0.002208429 0.000293949 -0.003538599 9 1 0.000013043 -0.000001704 0.000014472 10 1 -0.000025270 -0.000001318 0.000087926 11 1 -0.000025286 0.000001278 0.000087938 12 1 0.000013020 0.000001702 0.000014475 13 1 0.000128829 0.000024229 -0.000157041 14 1 0.000128817 -0.000024146 -0.000157047 15 16 -0.005079649 -0.000000241 0.006366568 16 8 -0.000683074 -0.000000568 0.000421639 17 8 -0.001191885 -0.000001190 0.002426702 18 1 0.000296885 0.000001205 -0.000527238 19 1 0.000296940 -0.000000986 -0.000527309 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366568 RMS 0.001408702 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 = 0.000000026 at pt 33 Maximum DWI gradient std dev = 0.004618564 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 2.92993 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704404 -0.743482 -0.694324 2 6 0 0.704512 0.743887 -0.693991 3 6 0 1.857671 1.415710 -0.072402 4 6 0 2.896404 0.728442 0.440648 5 6 0 2.896276 -0.728865 0.440364 6 6 0 1.857431 -1.415750 -0.072971 7 6 0 -0.306571 -1.480185 -1.193773 8 6 0 -0.306384 1.480961 -1.193049 9 1 0 1.836497 2.505924 -0.062367 10 1 0 3.758698 1.229273 0.879305 11 1 0 3.758475 -1.230019 0.878839 12 1 0 1.836063 -2.505964 -0.063361 13 1 0 -1.130333 -1.091580 -1.778300 14 1 0 -1.130253 1.092739 -1.777677 15 16 0 -1.877400 -0.000037 0.477597 16 8 0 -3.108705 0.000113 -0.208543 17 8 0 -1.389200 -0.000650 1.796471 18 1 0 -0.335171 2.560281 -1.118610 19 1 0 -0.335522 -2.559534 -1.119818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487369 0.000000 3 C 2.525653 1.472242 0.000000 4 C 2.873950 2.468205 1.347042 0.000000 5 C 2.468204 2.873950 2.437382 1.457307 0.000000 6 C 1.472242 2.525653 2.831461 2.437382 1.347042 7 C 1.346941 2.493706 3.785185 4.220002 3.673297 8 C 2.493705 1.346940 2.437877 3.673296 4.220000 9 H 3.498520 2.187490 1.090465 2.129758 3.440891 10 H 3.961917 3.469714 2.134106 1.089405 2.184204 11 H 3.469713 3.961917 3.393788 2.184204 1.089405 12 H 2.187490 3.498519 3.921744 3.440891 2.129758 13 H 2.159267 2.812708 4.257319 4.944777 4.611682 14 H 2.812708 2.159267 3.455425 4.611685 4.944783 15 S 2.931181 2.931264 4.032071 4.829208 4.829136 16 O 3.915190 3.915288 5.165979 6.083851 6.083771 17 O 3.337520 3.337719 4.005114 4.553706 4.553529 18 H 3.489353 2.135539 2.685731 4.028647 4.867353 19 H 2.135541 3.489354 4.659371 4.867359 4.028651 6 7 8 9 10 6 C 0.000000 7 C 2.437878 0.000000 8 C 3.785182 2.961146 0.000000 9 H 3.921744 4.664963 2.630766 0.000000 10 H 3.393788 5.307092 4.569780 2.492276 0.000000 11 H 2.134106 4.569781 5.307090 4.305477 2.459292 12 H 1.090465 2.630767 4.664960 5.011888 4.305478 13 H 3.455425 1.082252 2.763943 4.968757 6.029250 14 H 4.257322 2.763934 1.082251 3.706883 5.565971 15 S 4.031914 2.729802 2.729927 4.512697 5.782575 16 O 5.165806 3.318721 3.318910 5.545762 7.060840 17 O 4.004739 3.507516 3.507833 4.488130 5.371663 18 H 4.659366 4.041266 1.082266 2.415522 4.745842 19 H 2.685734 1.082267 4.041264 5.612016 5.925722 11 12 13 14 15 11 H 0.000000 12 H 2.492276 0.000000 13 H 5.565967 3.706886 0.000000 14 H 6.029257 4.968760 2.184319 0.000000 15 S 5.782468 4.512440 2.615081 2.615081 0.000000 16 O 7.060721 5.545469 2.751343 2.751415 1.409574 17 O 5.371401 4.487527 3.746483 3.746611 1.406332 18 H 5.925716 5.612010 3.795203 1.794493 3.388447 19 H 4.745845 2.415523 1.794494 3.795190 3.388236 16 17 18 19 16 O 0.000000 17 O 2.641360 0.000000 18 H 3.882676 4.020826 0.000000 19 H 3.882365 4.020307 5.119815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8201300 0.6692738 0.6368579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6627382875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.596173517209E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640348 -0.000052070 -0.000954940 2 6 0.000640358 0.000052554 -0.000954825 3 6 0.000261214 -0.000002444 -0.000090423 4 6 -0.000023879 0.000006233 0.000495291 5 6 -0.000023969 -0.000006474 0.000495320 6 6 0.000261075 0.000002509 -0.000090437 7 6 0.001967433 -0.000123234 -0.003208031 8 6 0.001967163 0.000124635 -0.003207613 9 1 0.000014089 -0.000001168 0.000007256 10 1 -0.000028799 -0.000001391 0.000090638 11 1 -0.000028817 0.000001349 0.000090648 12 1 0.000014064 0.000001170 0.000007257 13 1 0.000126290 0.000036154 -0.000163350 14 1 0.000126281 -0.000036068 -0.000163367 15 16 -0.004448184 -0.000000056 0.005717844 16 8 -0.000641836 -0.000000667 0.000530005 17 8 -0.001319981 -0.000001228 0.002318638 18 1 0.000248554 -0.000011539 -0.000459932 19 1 0.000248597 0.000011736 -0.000459979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717844 RMS 0.001274515 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 = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.004231957 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 3.17408 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707634 -0.743626 -0.698992 2 6 0 0.707742 0.744034 -0.698659 3 6 0 1.858995 1.415721 -0.072910 4 6 0 2.896207 0.728500 0.443071 5 6 0 2.896078 -0.728924 0.442786 6 6 0 1.858753 -1.415760 -0.073479 7 6 0 -0.297586 -1.480463 -1.208657 8 6 0 -0.297400 1.481246 -1.207931 9 1 0 1.837383 2.505909 -0.062155 10 1 0 3.757036 1.229235 0.884661 11 1 0 3.756812 -1.229984 0.884196 12 1 0 1.836948 -2.505949 -0.063148 13 1 0 -1.123664 -1.088699 -1.787522 14 1 0 -1.123584 1.089862 -1.786900 15 16 0 -1.884931 -0.000037 0.487465 16 8 0 -3.111025 0.000110 -0.206474 17 8 0 -1.394212 -0.000654 1.804706 18 1 0 -0.322259 2.561143 -1.143259 19 1 0 -0.322608 -2.560385 -1.144469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487660 0.000000 3 C 2.525943 1.472449 0.000000 4 C 2.874250 2.468434 1.346966 0.000000 5 C 2.468433 2.874250 2.437413 1.457423 0.000000 6 C 1.472449 2.525943 2.831481 2.437414 1.346966 7 C 1.346534 2.493826 3.785319 4.219956 3.673086 8 C 2.493826 1.346533 2.437746 3.673086 4.219955 9 H 3.498767 2.187562 1.090455 2.129681 3.440921 10 H 3.962196 3.469945 2.134076 1.089388 2.184236 11 H 3.469944 3.962196 3.393746 2.184237 1.089388 12 H 2.187563 3.498767 3.921743 3.440922 2.129681 13 H 2.158153 2.810441 4.255380 4.943391 4.611078 14 H 2.810441 2.158152 3.455390 4.611081 4.943396 15 S 2.946523 2.946606 4.041704 4.836529 4.836458 16 O 3.921463 3.921562 5.169418 6.085991 6.085911 17 O 3.352352 3.352552 4.014338 4.559979 4.559801 18 H 3.489921 2.135523 2.686170 4.029087 4.868036 19 H 2.135524 3.489922 4.660155 4.868040 4.029091 6 7 8 9 10 6 C 0.000000 7 C 2.437747 0.000000 8 C 3.785317 2.961709 0.000000 9 H 3.921744 4.665160 2.630596 0.000000 10 H 3.393746 5.307015 4.569563 2.492272 0.000000 11 H 2.134076 4.569564 5.307014 4.305424 2.459219 12 H 1.090455 2.630598 4.665157 5.011857 4.305424 13 H 3.455390 1.082113 2.761024 4.966477 6.027820 14 H 4.255384 2.761016 1.082112 3.707730 5.565709 15 S 4.041548 2.754661 2.754782 4.520782 5.787976 16 O 5.169243 3.333452 3.333641 5.548567 7.061982 17 O 4.013961 3.531682 3.531998 4.495691 5.375357 18 H 4.660151 4.042210 1.082117 2.415759 4.746271 19 H 2.686172 1.082117 4.042208 5.612869 5.926389 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565705 3.707733 0.000000 14 H 6.027827 4.966480 2.178561 0.000000 15 S 5.787869 4.520527 2.634441 2.634439 0.000000 16 O 7.061860 5.548271 2.763118 2.763191 1.408850 17 O 5.375093 4.495083 3.763129 3.763257 1.405678 18 H 5.926384 5.612863 3.791922 1.794732 3.414798 19 H 4.746274 2.415761 1.794733 3.791911 3.414594 16 17 18 19 16 O 0.000000 17 O 2.644295 0.000000 18 H 3.900470 4.049986 0.000000 19 H 3.900159 4.049468 5.121528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8075037 0.6662795 0.6356552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3544293185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650314285582E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.41D-08 Max=4.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667279 -0.000040267 -0.000976490 2 6 0.000667305 0.000040777 -0.000976409 3 6 0.000264796 0.000002572 -0.000131183 4 6 -0.000049348 0.000005973 0.000504019 5 6 -0.000049442 -0.000006213 0.000504039 6 6 0.000264644 -0.000002482 -0.000131205 7 6 0.001748911 -0.000004961 -0.002891027 8 6 0.001748725 0.000006268 -0.002890788 9 1 0.000015675 -0.000000663 -0.000000373 10 1 -0.000032281 -0.000001529 0.000092509 11 1 -0.000032298 0.000001486 0.000092516 12 1 0.000015648 0.000000668 -0.000000375 13 1 0.000121471 0.000043152 -0.000163808 14 1 0.000121465 -0.000043066 -0.000163833 15 16 -0.003862939 0.000000123 0.005107277 16 8 -0.000604187 -0.000000754 0.000615745 17 8 -0.001420097 -0.000001260 0.002206446 18 1 0.000207321 -0.000018947 -0.000398517 19 1 0.000207352 0.000019123 -0.000398544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107277 RMS 0.001150642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003842100 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 3.41822 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711287 -0.743732 -0.704214 2 6 0 0.711395 0.744143 -0.703880 3 6 0 1.860458 1.415760 -0.073691 4 6 0 2.895864 0.728551 0.445778 5 6 0 2.895735 -0.728976 0.445494 6 6 0 1.860216 -1.415799 -0.074261 7 6 0 -0.288800 -1.480272 -1.223406 8 6 0 -0.288615 1.481062 -1.222680 9 1 0 1.838471 2.505921 -0.062410 10 1 0 3.755028 1.229193 0.890670 11 1 0 3.754803 -1.229944 0.890205 12 1 0 1.838035 -2.505961 -0.063404 13 1 0 -1.116540 -1.085344 -1.797519 14 1 0 -1.116461 1.086513 -1.796900 15 16 0 -1.892112 -0.000036 0.497160 16 8 0 -3.113428 0.000107 -0.203893 17 8 0 -1.400079 -0.000660 1.813320 18 1 0 -0.310381 2.561366 -1.166769 19 1 0 -0.310729 -2.560598 -1.167981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487875 0.000000 3 C 2.526175 1.472601 0.000000 4 C 2.874453 2.468575 1.346911 0.000000 5 C 2.468574 2.874453 2.437467 1.457528 0.000000 6 C 1.472601 2.526175 2.831560 2.437467 1.346911 7 C 1.346189 2.493656 3.785255 4.219853 3.673001 8 C 2.493656 1.346188 2.437817 3.673000 4.219853 9 H 3.498958 2.187612 1.090441 2.129643 3.440979 10 H 3.962380 3.470096 2.134056 1.089373 2.184261 11 H 3.470096 3.962380 3.393728 2.184261 1.089374 12 H 2.187613 3.498957 3.921799 3.440979 2.129643 13 H 2.157074 2.807921 4.253190 4.941861 4.610473 14 H 2.807921 2.157074 3.455415 4.610476 4.941866 15 S 2.962106 2.962187 4.051189 4.843366 4.843294 16 O 3.928366 3.928467 5.173062 6.088045 6.087964 17 O 3.368679 3.368880 4.024693 4.566951 4.566772 18 H 3.490192 2.135554 2.686964 4.029830 4.868770 19 H 2.135556 3.490192 4.660788 4.868774 4.029832 6 7 8 9 10 6 C 0.000000 7 C 2.437819 0.000000 8 C 3.785253 2.961333 0.000000 9 H 3.921799 4.665076 2.630791 0.000000 10 H 3.393728 5.306889 4.569545 2.492306 0.000000 11 H 2.134056 4.569545 5.306888 4.305403 2.459138 12 H 1.090441 2.630793 4.665073 5.011882 4.305403 13 H 3.455416 1.082002 2.757234 4.963858 6.026245 14 H 4.253193 2.757227 1.082001 3.708746 5.565500 15 S 4.051033 2.778859 2.778975 4.528818 5.792758 16 O 5.172884 3.348052 3.348241 5.551615 7.062890 17 O 4.024314 3.556107 3.556423 4.504389 5.379493 18 H 4.660784 4.042092 1.081969 2.416661 4.747135 19 H 2.686966 1.081970 4.042091 5.613463 5.927136 11 12 13 14 15 11 H 0.000000 12 H 2.492306 0.000000 13 H 5.565497 3.708750 0.000000 14 H 6.026252 4.963861 2.171857 0.000000 15 S 5.792651 4.528563 2.654234 2.654230 0.000000 16 O 7.062767 5.551315 2.775862 2.775937 1.408222 17 O 5.379227 4.503777 3.780885 3.781014 1.405124 18 H 5.927132 5.613458 3.787642 1.794999 3.439668 19 H 4.747138 2.416663 1.795000 3.787633 3.439469 16 17 18 19 16 O 0.000000 17 O 2.646642 0.000000 18 H 3.917174 4.078278 0.000000 19 H 3.916861 4.077760 5.121965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7950281 0.6632455 0.6344651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0461854178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.699457510854E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.48D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678213 -0.000031319 -0.000983269 2 6 0.000678257 0.000031844 -0.000983221 3 6 0.000267920 0.000005521 -0.000170207 4 6 -0.000074036 0.000006211 0.000507764 5 6 -0.000074131 -0.000006446 0.000507772 6 6 0.000267759 -0.000005407 -0.000170235 7 6 0.001554971 0.000069127 -0.002594325 8 6 0.001554866 -0.000067914 -0.002594230 9 1 0.000017604 -0.000000269 -0.000008014 10 1 -0.000035548 -0.000001691 0.000093318 11 1 -0.000035565 0.000001648 0.000093323 12 1 0.000017577 0.000000278 -0.000008016 13 1 0.000115072 0.000045652 -0.000159851 14 1 0.000115071 -0.000045567 -0.000159883 15 16 -0.003333578 0.000000294 0.004546260 16 8 -0.000569124 -0.000000829 0.000678433 17 8 -0.001492041 -0.000001287 0.002092084 18 1 0.000173347 -0.000022233 -0.000343845 19 1 0.000173367 0.000022388 -0.000343857 ------------------------------------------------------------------- Cartesian Forces: Max 0.004546260 RMS 0.001038366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.003472283 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 3.66237 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715319 -0.743810 -0.709965 2 6 0 0.715428 0.744224 -0.709631 3 6 0 1.862069 1.415823 -0.074778 4 6 0 2.895359 0.728598 0.448769 5 6 0 2.895229 -0.729024 0.448485 6 6 0 1.861826 -1.415861 -0.075348 7 6 0 -0.280203 -1.479743 -1.237956 8 6 0 -0.280018 1.480540 -1.237229 9 1 0 1.839804 2.505959 -0.063214 10 1 0 3.752653 1.229148 0.897327 11 1 0 3.752427 -1.229902 0.896862 12 1 0 1.839365 -2.505998 -0.064208 13 1 0 -1.109075 -1.081711 -1.808110 14 1 0 -1.108995 1.082885 -1.807493 15 16 0 -1.898917 -0.000035 0.506651 16 8 0 -3.115912 0.000103 -0.200821 17 8 0 -1.406794 -0.000665 1.822291 18 1 0 -0.299405 2.561120 -1.189095 19 1 0 -0.299752 -2.560342 -1.190308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488034 0.000000 3 C 2.526363 1.472708 0.000000 4 C 2.874582 2.468650 1.346873 0.000000 5 C 2.468650 2.874582 2.437538 1.457622 0.000000 6 C 1.472708 2.526363 2.831684 2.437538 1.346874 7 C 1.345896 2.493278 3.785051 4.219715 3.673013 8 C 2.493278 1.345895 2.438035 3.673013 4.219715 9 H 3.499107 2.187644 1.090425 2.129633 3.441057 10 H 3.962493 3.470188 2.134045 1.089362 2.184279 11 H 3.470188 3.962494 3.393729 2.184279 1.089362 12 H 2.187645 3.499107 3.921901 3.441058 2.129633 13 H 2.156041 2.805264 4.250860 4.940264 4.609887 14 H 2.805264 2.156041 3.455484 4.609890 4.940270 15 S 2.977849 2.977929 4.060508 4.849674 4.849602 16 O 3.935857 3.935959 5.176914 6.089996 6.089913 17 O 3.386436 3.386638 4.036183 4.574594 4.574413 18 H 3.490242 2.135622 2.688006 4.030788 4.869538 19 H 2.135624 3.490243 4.661305 4.869541 4.030790 6 7 8 9 10 6 C 0.000000 7 C 2.438037 0.000000 8 C 3.785049 2.960283 0.000000 9 H 3.921901 4.664790 2.631243 0.000000 10 H 3.393730 5.306736 4.569679 2.492364 0.000000 11 H 2.134045 4.569679 5.306736 4.305407 2.459050 12 H 1.090425 2.631246 4.664788 5.011958 4.305408 13 H 3.455484 1.081913 2.752884 4.961041 6.024605 14 H 4.250863 2.752877 1.081912 3.709861 5.565346 15 S 4.060353 2.802395 2.802508 4.536825 5.796875 16 O 5.176734 3.362565 3.362756 5.554941 7.063545 17 O 4.035801 3.580781 3.581097 4.514276 5.384041 18 H 4.661301 4.041204 1.081826 2.418029 4.748314 19 H 2.688008 1.081826 4.041202 5.613862 5.927938 11 12 13 14 15 11 H 0.000000 12 H 2.492364 0.000000 13 H 5.565342 3.709864 0.000000 14 H 6.024612 4.961044 2.164596 0.000000 15 S 5.796768 4.536571 2.674320 2.674314 0.000000 16 O 7.063420 5.554636 2.789461 2.789539 1.407691 17 O 5.383772 4.513659 3.799620 3.799750 1.404669 18 H 5.927934 5.613858 3.782719 1.795280 3.463165 19 H 4.748315 2.418032 1.795281 3.782711 3.462971 16 17 18 19 16 O 0.000000 17 O 2.648409 0.000000 18 H 3.932964 4.105789 0.000000 19 H 3.932649 4.105270 5.121462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7826813 0.6601862 0.6332827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7377759660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000360 0.000000 -0.000588 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744110553796E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675286 -0.000024516 -0.000976044 2 6 0.000675343 0.000025048 -0.000976023 3 6 0.000269882 0.000006310 -0.000205047 4 6 -0.000096579 0.000006778 0.000505650 5 6 -0.000096675 -0.000007005 0.000505650 6 6 0.000269717 -0.000006176 -0.000205079 7 6 0.001385369 0.000108181 -0.002321881 8 6 0.001385341 -0.000107060 -0.002321898 9 1 0.000019630 -0.000000031 -0.000015171 10 1 -0.000038429 -0.000001853 0.000092921 11 1 -0.000038445 0.000001810 0.000092923 12 1 0.000019604 0.000000042 -0.000015175 13 1 0.000107740 0.000044563 -0.000152917 14 1 0.000107743 -0.000044481 -0.000152952 15 16 -0.002865227 0.000000453 0.004041431 16 8 -0.000535516 -0.000000891 0.000718772 17 8 -0.001536944 -0.000001310 0.001977050 18 1 0.000146076 -0.000022603 -0.000296106 19 1 0.000146085 0.000022740 -0.000296105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041431 RMS 0.000938026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003147727 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 3.90652 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719678 -0.743866 -0.716202 2 6 0 0.719788 0.744284 -0.715868 3 6 0 1.863828 1.415900 -0.076188 4 6 0 2.894682 0.728640 0.452027 5 6 0 2.894551 -0.729067 0.451742 6 6 0 1.863583 -1.415938 -0.076758 7 6 0 -0.271777 -1.479003 -1.252253 8 6 0 -0.271593 1.479806 -1.251526 9 1 0 1.841410 2.506017 -0.064617 10 1 0 3.749906 1.229102 0.904595 11 1 0 3.749678 -1.229859 0.904130 12 1 0 1.840970 -2.506055 -0.065612 13 1 0 -1.101369 -1.077991 -1.819129 14 1 0 -1.101288 1.079172 -1.818515 15 16 0 -1.905337 -0.000034 0.515919 16 8 0 -3.118469 0.000099 -0.197296 17 8 0 -1.414326 -0.000672 1.831592 18 1 0 -0.289177 2.560563 -1.210233 19 1 0 -0.289524 -2.559776 -1.211446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488150 0.000000 3 C 2.526517 1.472782 0.000000 4 C 2.874660 2.468681 1.346848 0.000000 5 C 2.468681 2.874661 2.437619 1.457707 0.000000 6 C 1.472782 2.526517 2.831838 2.437620 1.346848 7 C 1.345645 2.492772 3.784759 4.219563 3.673097 8 C 2.492771 1.345644 2.438345 3.673097 4.219564 9 H 3.499226 2.187663 1.090409 2.129641 3.441149 10 H 3.962558 3.470240 2.134038 1.089352 2.184292 11 H 3.470240 3.962559 3.393744 2.184293 1.089353 12 H 2.187664 3.499226 3.922036 3.441149 2.129642 13 H 2.155064 2.802585 4.248497 4.938672 4.609337 14 H 2.802585 2.155064 3.455576 4.609340 4.938677 15 S 2.993678 2.993758 4.069651 4.855433 4.855361 16 O 3.943872 3.943976 5.180969 6.091829 6.091745 17 O 3.405520 3.405723 4.048776 4.582864 4.582681 18 H 3.490145 2.135715 2.689190 4.031874 4.870314 19 H 2.135716 3.490145 4.661731 4.870316 4.031876 6 7 8 9 10 6 C 0.000000 7 C 2.438346 0.000000 8 C 3.784758 2.958809 0.000000 9 H 3.922036 4.664378 2.631852 0.000000 10 H 3.393744 5.306577 4.569919 2.492436 0.000000 11 H 2.134038 4.569919 5.306577 4.305430 2.458961 12 H 1.090409 2.631854 4.664376 5.012072 4.305431 13 H 3.455576 1.081841 2.748278 4.958163 6.022974 14 H 4.248501 2.748272 1.081841 3.711000 5.565240 15 S 4.069497 2.825295 2.825404 4.544824 5.800311 16 O 5.180786 3.377030 3.377224 5.558564 7.063936 17 O 4.048390 3.605687 3.606005 4.525364 5.388966 18 H 4.661728 4.039822 1.081689 2.419672 4.749682 19 H 2.689192 1.081689 4.039821 5.614121 5.928762 11 12 13 14 15 11 H 0.000000 12 H 2.492437 0.000000 13 H 5.565237 3.711003 0.000000 14 H 6.022981 4.958166 2.157164 0.000000 15 S 5.800204 4.544572 2.694588 2.694580 0.000000 16 O 7.063808 5.558254 2.803804 2.803885 1.407255 17 O 5.388694 4.524740 3.819204 3.819337 1.404311 18 H 5.928759 5.614117 3.777498 1.795565 3.485431 19 H 4.749683 2.419675 1.795566 3.777491 3.485242 16 17 18 19 16 O 0.000000 17 O 2.649621 0.000000 18 H 3.948027 4.132624 0.000000 19 H 3.947707 4.132102 5.120339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7704475 0.6571147 0.6321033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4290800138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000347 0.000000 -0.000572 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784758586650E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.62D-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 0.000661297 -0.000019319 -0.000956451 2 6 0.000661369 0.000019850 -0.000956453 3 6 0.000270084 0.000005313 -0.000233555 4 6 -0.000115838 0.000007564 0.000497149 5 6 -0.000115932 -0.000007780 0.000497138 6 6 0.000269918 -0.000005163 -0.000233584 7 6 0.001238499 0.000122050 -0.002075790 8 6 0.001238538 -0.000121016 -0.002075894 9 1 0.000021507 0.000000040 -0.000021378 10 1 -0.000040768 -0.000002001 0.000091262 11 1 -0.000040783 0.000001960 0.000091261 12 1 0.000021481 -0.000000026 -0.000021382 13 1 0.000100039 0.000041036 -0.000144271 14 1 0.000100047 -0.000040957 -0.000144308 15 16 -0.002459223 0.000000603 0.003595382 16 8 -0.000502346 -0.000000943 0.000738340 17 8 -0.001556951 -0.000001330 0.001862603 18 1 0.000124531 -0.000021122 -0.000255040 19 1 0.000124529 0.000021243 -0.000255029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595382 RMS 0.000849264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002894589 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 = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 4.15068 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724311 -0.743907 -0.722869 2 6 0 0.724421 0.744328 -0.722536 3 6 0 1.865729 1.415985 -0.077918 4 6 0 2.893834 0.728677 0.455522 5 6 0 2.893702 -0.729106 0.455238 6 6 0 1.865483 -1.416021 -0.078489 7 6 0 -0.263504 -1.478158 -1.266263 8 6 0 -0.263319 1.478969 -1.265538 9 1 0 1.843304 2.506089 -0.066632 10 1 0 3.746797 1.229057 0.912408 11 1 0 3.746568 -1.229818 0.911943 12 1 0 1.842861 -2.506125 -0.067627 13 1 0 -1.093502 -1.074350 -1.830442 14 1 0 -1.093420 1.075537 -1.829832 15 16 0 -1.911381 -0.000032 0.524962 16 8 0 -3.121085 0.000094 -0.193374 17 8 0 -1.422623 -0.000679 1.841187 18 1 0 -0.279546 2.559830 -1.230216 19 1 0 -0.279893 -2.559033 -1.231428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488235 0.000000 3 C 2.526644 1.472834 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874707 2.437704 1.457783 0.000000 6 C 1.472834 2.526644 2.832006 2.437704 1.346830 7 C 1.345430 2.492204 3.784424 4.219413 3.673227 8 C 2.492204 1.345429 2.438699 3.673227 4.219414 9 H 3.499323 2.187672 1.090393 2.129660 3.441245 10 H 3.962593 3.470269 2.134036 1.089345 2.184303 11 H 3.470268 3.962594 3.393767 2.184303 1.089345 12 H 2.187673 3.499323 3.922190 3.441246 2.129660 13 H 2.154148 2.799980 4.246193 4.937143 4.608831 14 H 2.799980 2.154147 3.455672 4.608833 4.937147 15 S 3.009535 3.009613 4.078618 4.860651 4.860580 16 O 3.952337 3.952443 5.185208 6.093533 6.093447 17 O 3.425798 3.426004 4.062408 4.591712 4.591528 18 H 3.489958 2.135822 2.690423 4.033010 4.871074 19 H 2.135823 3.489959 4.662086 4.871075 4.033011 6 7 8 9 10 6 C 0.000000 7 C 2.438700 0.000000 8 C 3.784423 2.957128 0.000000 9 H 3.922191 4.663902 2.632529 0.000000 10 H 3.393767 5.306425 4.570223 2.492513 0.000000 11 H 2.134036 4.570223 5.306425 4.305464 2.458875 12 H 1.090393 2.632531 4.663900 5.012214 4.305465 13 H 3.455672 1.081783 2.743676 4.955340 6.021412 14 H 4.246195 2.743671 1.081782 3.712101 5.565173 15 S 4.078466 2.847603 2.847708 4.552832 5.803082 16 O 5.185021 3.391472 3.391671 5.562484 7.064058 17 O 4.062018 3.630805 3.631127 4.537613 5.394236 18 H 4.662083 4.038182 1.081560 2.421426 4.751130 19 H 2.690425 1.081560 4.038181 5.614283 5.929578 11 12 13 14 15 11 H 0.000000 12 H 2.492513 0.000000 13 H 5.565171 3.712105 0.000000 14 H 6.021418 4.955342 2.149887 0.000000 15 S 5.802975 4.552581 2.714961 2.714952 0.000000 16 O 7.063927 5.562167 2.818779 2.818864 1.406908 17 O 5.393961 4.536983 3.839524 3.839660 1.404042 18 H 5.929576 5.614279 3.772275 1.795845 3.506627 19 H 4.751131 2.421429 1.795845 3.772269 3.506443 16 17 18 19 16 O 0.000000 17 O 2.650323 0.000000 18 H 3.962529 4.158888 0.000000 19 H 3.962204 4.158362 5.118864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7583179 0.6540421 0.6309229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1201174284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821848139356E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639180 -0.000015335 -0.000926591 2 6 0.000639258 0.000015858 -0.000926614 3 6 0.000268102 0.000003119 -0.000254286 4 6 -0.000130990 0.000008482 0.000482207 5 6 -0.000131083 -0.000008685 0.000482189 6 6 0.000267934 -0.000002958 -0.000254315 7 6 0.001112011 0.000119812 -0.001856586 8 6 0.001112115 -0.000118858 -0.001856759 9 1 0.000023029 -0.000000043 -0.000026285 10 1 -0.000042438 -0.000002131 0.000088387 11 1 -0.000042452 0.000002092 0.000088385 12 1 0.000023004 0.000000059 -0.000026291 13 1 0.000092419 0.000036176 -0.000134920 14 1 0.000092430 -0.000036100 -0.000134959 15 16 -0.002113924 0.000000740 0.003207423 16 8 -0.000468855 -0.000000986 0.000739360 17 8 -0.001554927 -0.000001347 0.001749903 18 1 0.000107599 -0.000018658 -0.000220133 19 1 0.000107588 0.000018765 -0.000220113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207423 RMS 0.000771248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002742038 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 4.39485 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729164 -0.743936 -0.729902 2 6 0 0.729275 0.744362 -0.729569 3 6 0 1.867760 1.416070 -0.079951 4 6 0 2.892824 0.728710 0.459212 5 6 0 2.892692 -0.729141 0.458927 6 6 0 1.867513 -1.416105 -0.080522 7 6 0 -0.255362 -1.477292 -1.279972 8 6 0 -0.255176 1.478111 -1.279248 9 1 0 1.845475 2.506168 -0.069227 10 1 0 3.743356 1.229014 0.920677 11 1 0 3.743126 -1.229779 0.920211 12 1 0 1.845030 -2.506203 -0.070223 13 1 0 -1.085530 -1.070906 -1.841951 14 1 0 -1.085447 1.072100 -1.841345 15 16 0 -1.917076 -0.000030 0.533793 16 8 0 -3.123737 0.000088 -0.189124 17 8 0 -1.431620 -0.000687 1.851038 18 1 0 -0.270373 2.559024 -1.249112 19 1 0 -0.270722 -2.558217 -1.250323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488298 0.000000 3 C 2.526750 1.472869 0.000000 4 C 2.874735 2.468682 1.346817 0.000000 5 C 2.468681 2.874736 2.437787 1.457850 0.000000 6 C 1.472870 2.526750 2.832175 2.437787 1.346817 7 C 1.345244 2.491626 3.784078 4.219275 3.673384 8 C 2.491626 1.345243 2.439062 3.673384 4.219276 9 H 3.499402 2.187673 1.090378 2.129681 3.441341 10 H 3.962613 3.470286 2.134035 1.089339 2.184310 11 H 3.470286 3.962613 3.393794 2.184311 1.089339 12 H 2.187674 3.499402 3.922351 3.441341 2.129682 13 H 2.153294 2.797518 4.244009 4.935713 4.608372 14 H 2.797518 2.153294 3.455757 4.608375 4.935718 15 S 3.025377 3.025454 4.087420 4.865363 4.865293 16 O 3.961170 3.961279 5.189602 6.095100 6.095012 17 O 3.447124 3.447332 4.076988 4.601089 4.600902 18 H 3.489728 2.135936 2.691635 4.034134 4.871797 19 H 2.135937 3.489728 4.662385 4.871798 4.034135 6 7 8 9 10 6 C 0.000000 7 C 2.439063 0.000000 8 C 3.784077 2.955403 0.000000 9 H 3.922351 4.663408 2.633209 0.000000 10 H 3.393794 5.306289 4.570556 2.492585 0.000000 11 H 2.134035 4.570556 5.306290 4.305504 2.458793 12 H 1.090378 2.633211 4.663407 5.012370 4.305504 13 H 3.455758 1.081734 2.739272 4.952656 6.019957 14 H 4.244012 2.739266 1.081733 3.713120 5.565135 15 S 4.087269 2.869380 2.869482 4.560861 5.805232 16 O 5.189411 3.405904 3.406108 5.566677 7.063915 17 O 4.076594 3.656114 3.656440 4.550944 5.399826 18 H 4.662383 4.036462 1.081440 2.423167 4.752571 19 H 2.691636 1.081440 4.036461 5.614381 5.930361 11 12 13 14 15 11 H 0.000000 12 H 2.492586 0.000000 13 H 5.565133 3.713123 0.000000 14 H 6.019963 4.952658 2.143006 0.000000 15 S 5.805126 4.560612 2.735398 2.735388 0.000000 16 O 7.063782 5.566353 2.834283 2.834374 1.406642 17 O 5.399547 4.550307 3.860482 3.860622 1.403853 18 H 5.930360 5.614378 3.767271 1.796115 3.526916 19 H 4.752572 2.423170 1.796115 3.767265 3.526736 16 17 18 19 16 O 0.000000 17 O 2.650570 0.000000 18 H 3.976609 4.184680 0.000000 19 H 3.976275 4.184147 5.117241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7462909 0.6509768 0.6297378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8110335498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000327 0.000000 -0.000539 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855778614823E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.38D-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 0.000611570 -0.000012286 -0.000888716 2 6 0.000611663 0.000012797 -0.000888763 3 6 0.000263705 0.000000339 -0.000266737 4 6 -0.000141570 0.000009425 0.000461307 5 6 -0.000141658 -0.000009613 0.000461282 6 6 0.000263536 -0.000000171 -0.000266760 7 6 0.001003324 0.000108783 -0.001663543 8 6 0.001003482 -0.000107902 -0.001663771 9 1 0.000024058 -0.000000246 -0.000029721 10 1 -0.000043369 -0.000002238 0.000084439 11 1 -0.000043381 0.000002200 0.000084435 12 1 0.000024033 0.000000263 -0.000029726 13 1 0.000085204 0.000030889 -0.000125580 14 1 0.000085220 -0.000030817 -0.000125620 15 16 -0.001825436 0.000000862 0.002874389 16 8 -0.000434659 -0.000001018 0.000724473 17 8 -0.001534173 -0.000001362 0.001640070 18 1 0.000094235 -0.000015849 -0.000190742 19 1 0.000094217 0.000015943 -0.000190715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874389 RMS 0.000702871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002711956 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 4.63902 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734192 -0.743958 -0.737232 2 6 0 0.734304 0.744387 -0.736899 3 6 0 1.869905 1.416150 -0.082251 4 6 0 2.891671 0.728739 0.463046 5 6 0 2.891539 -0.729171 0.462761 6 6 0 1.869657 -1.416184 -0.082821 7 6 0 -0.247328 -1.476459 -1.293384 8 6 0 -0.247140 1.477285 -1.292662 9 1 0 1.847902 2.506249 -0.072336 10 1 0 3.739625 1.228976 0.929294 11 1 0 3.739394 -1.229744 0.928828 12 1 0 1.847454 -2.506282 -0.073332 13 1 0 -1.077486 -1.067732 -1.853594 14 1 0 -1.077402 1.068932 -1.852992 15 16 0 -1.922461 -0.000027 0.542438 16 8 0 -3.126402 0.000081 -0.184623 17 8 0 -1.441242 -0.000695 1.861109 18 1 0 -0.261546 2.558215 -1.267015 19 1 0 -0.261897 -2.557399 -1.268223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526838 1.472895 0.000000 4 C 2.874755 2.468673 1.346807 0.000000 5 C 2.468673 2.874756 2.437863 1.457909 0.000000 6 C 1.472896 2.526839 2.832335 2.437863 1.346807 7 C 1.345082 2.491071 3.783743 4.219154 3.673550 8 C 2.491071 1.345081 2.439409 3.673550 4.219155 9 H 3.499468 2.187670 1.090365 2.129702 3.441431 10 H 3.962625 3.470300 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393822 2.184317 1.089334 12 H 2.187671 3.499468 3.922507 3.441431 2.129703 13 H 2.152504 2.795240 4.241986 4.934404 4.607959 14 H 2.795240 2.152503 3.455822 4.607961 4.934408 15 S 3.041183 3.041259 4.096075 4.869627 4.869558 16 O 3.970285 3.970397 5.194114 6.096526 6.096436 17 O 3.469342 3.469553 4.092407 4.610943 4.610753 18 H 3.489485 2.136050 2.692779 4.035205 4.872471 19 H 2.136051 3.489486 4.662639 4.872472 4.035205 6 7 8 9 10 6 C 0.000000 7 C 2.439410 0.000000 8 C 3.783742 2.953744 0.000000 9 H 3.922507 4.662929 2.633850 0.000000 10 H 3.393822 5.306172 4.570891 2.492650 0.000000 11 H 2.134036 4.570891 5.306173 4.305545 2.458720 12 H 1.090365 2.633852 4.662928 5.012531 4.305545 13 H 3.455822 1.081692 2.735184 4.950163 6.018629 14 H 4.241988 2.735179 1.081691 3.714029 5.565112 15 S 4.095926 2.890703 2.890803 4.568917 5.806834 16 O 5.193917 3.420320 3.420531 5.571103 7.063521 17 O 4.092007 3.681594 3.681926 4.565243 5.405715 18 H 4.662637 4.034785 1.081330 2.424815 4.753948 19 H 2.692781 1.081330 4.034784 5.614439 5.931095 11 12 13 14 15 11 H 0.000000 12 H 2.492651 0.000000 13 H 5.565110 3.714033 0.000000 14 H 6.018634 4.950165 2.136664 0.000000 15 S 5.806729 4.568670 2.755893 2.755882 0.000000 16 O 7.063384 5.570771 2.850219 2.850316 1.406447 17 O 5.405432 4.564597 3.881998 3.882143 1.403733 18 H 5.931094 5.614436 3.762622 1.796372 3.546457 19 H 4.753948 2.424818 1.796372 3.762616 3.546281 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 3.990366 4.210090 0.000000 19 H 3.990023 4.209549 5.115613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7343699 0.6479239 0.6285451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5020473848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886899965764E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580619 -0.000009978 -0.000845055 2 6 0.000580720 0.000010473 -0.000845116 3 6 0.000256897 -0.000002528 -0.000271261 4 6 -0.000147503 0.000010307 0.000435374 5 6 -0.000147587 -0.000010479 0.000435345 6 6 0.000256728 0.000002699 -0.000271278 7 6 0.000909951 0.000094175 -0.001494995 8 6 0.000910157 -0.000093359 -0.001495267 9 1 0.000024534 -0.000000517 -0.000031690 10 1 -0.000043539 -0.000002320 0.000079622 11 1 -0.000043551 0.000002285 0.000079618 12 1 0.000024509 0.000000535 -0.000031695 13 1 0.000078602 0.000025790 -0.000116697 14 1 0.000078621 -0.000025722 -0.000116739 15 16 -0.001588340 0.000000974 0.002591399 16 8 -0.000399703 -0.000001045 0.000696587 17 8 -0.001498232 -0.000001374 0.001534160 18 1 0.000083571 -0.000013111 -0.000166173 19 1 0.000083547 0.000013195 -0.000166140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591399 RMS 0.000642928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 45 Maximum DWI gradient std dev = 0.002806202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 4.88321 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739355 -0.743974 -0.744792 2 6 0 0.739468 0.744408 -0.744460 3 6 0 1.872144 1.416224 -0.084773 4 6 0 2.890401 0.728764 0.466968 5 6 0 2.890268 -0.729198 0.466683 6 6 0 1.871894 -1.416256 -0.085344 7 6 0 -0.239378 -1.475690 -1.306517 8 6 0 -0.239189 1.476523 -1.305798 9 1 0 1.850545 2.506328 -0.075867 10 1 0 3.735657 1.228941 0.938143 11 1 0 3.735424 -1.229714 0.937677 12 1 0 1.850095 -2.506359 -0.076864 13 1 0 -1.069383 -1.064857 -1.865339 14 1 0 -1.069296 1.066064 -1.864742 15 16 0 -1.927587 -0.000024 0.550933 16 8 0 -3.129051 0.000074 -0.179953 17 8 0 -1.451409 -0.000705 1.871366 18 1 0 -0.252973 2.557445 -1.284035 19 1 0 -0.253327 -2.556620 -1.285239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526913 1.472915 0.000000 4 C 2.874773 2.468667 1.346799 0.000000 5 C 2.468667 2.874773 2.437932 1.457961 0.000000 6 C 1.472915 2.526913 2.832480 2.437932 1.346799 7 C 1.344940 2.490558 3.783431 4.219050 3.673714 8 C 2.490558 1.344939 2.439726 3.673715 4.219051 9 H 3.499523 2.187663 1.090354 2.129720 3.441513 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962637 3.393848 2.184322 1.089330 12 H 2.187664 3.499523 3.922653 3.441513 2.129720 13 H 2.151773 2.793162 4.240137 4.933217 4.607584 14 H 2.793161 2.151772 3.455861 4.607586 4.933220 15 S 3.056951 3.057025 4.104611 4.873520 4.873451 16 O 3.979600 3.979716 5.198701 6.097811 6.097719 17 O 3.492303 3.492518 4.108548 4.621231 4.621038 18 H 3.489250 2.136161 2.693833 4.036198 4.873089 19 H 2.136162 3.489250 4.662857 4.873090 4.036198 6 7 8 9 10 6 C 0.000000 7 C 2.439727 0.000000 8 C 3.783431 2.952213 0.000000 9 H 3.922653 4.662483 2.634429 0.000000 10 H 3.393848 5.306075 4.571211 2.492706 0.000000 11 H 2.134037 4.571210 5.306076 4.305583 2.458655 12 H 1.090354 2.634431 4.662482 5.012687 4.305584 13 H 3.455861 1.081653 2.731469 4.947883 6.017428 14 H 4.240138 2.731464 1.081653 3.714822 5.565094 15 S 4.104463 2.911660 2.911757 4.577003 5.807979 16 O 5.198499 3.434710 3.434929 5.575708 7.062894 17 O 4.108143 3.707228 3.707567 4.580374 5.411893 18 H 4.662855 4.033221 1.081229 2.426328 4.755225 19 H 2.693834 1.081229 4.033220 5.614472 5.931770 11 12 13 14 15 11 H 0.000000 12 H 2.492706 0.000000 13 H 5.565092 3.714825 0.000000 14 H 6.017432 4.947885 2.130921 0.000000 15 S 5.807874 4.576759 2.776464 2.776453 0.000000 16 O 7.062754 5.575368 2.866502 2.866608 1.406311 17 O 5.411605 4.579719 3.904015 3.904166 1.403670 18 H 5.931769 5.614470 3.758392 1.796614 3.565401 19 H 4.755226 2.426331 1.796614 3.758387 3.565229 16 17 18 19 16 O 0.000000 17 O 2.649981 0.000000 18 H 4.003869 4.235202 0.000000 19 H 4.003515 4.234650 5.114065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7225601 0.6448857 0.6273420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1933883200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915515374248E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547989 -0.000008262 -0.000797662 2 6 0.000548097 0.000008741 -0.000797739 3 6 0.000247879 -0.000005144 -0.000268897 4 6 -0.000149047 0.000011030 0.000405634 5 6 -0.000149129 -0.000011187 0.000405606 6 6 0.000247711 0.000005314 -0.000268906 7 6 0.000829639 0.000079203 -0.001348661 8 6 0.000829886 -0.000078446 -0.001348972 9 1 0.000024468 -0.000000806 -0.000032341 10 1 -0.000042988 -0.000002373 0.000074181 11 1 -0.000042999 0.000002340 0.000074175 12 1 0.000024443 0.000000823 -0.000032344 13 1 0.000072706 0.000021226 -0.000108514 14 1 0.000072729 -0.000021160 -0.000108556 15 16 -0.001396289 0.000001077 0.002352580 16 8 -0.000364254 -0.000001066 0.000658701 17 8 -0.001450694 -0.000001386 0.001433135 18 1 0.000074942 -0.000010671 -0.000145729 19 1 0.000074912 0.000010746 -0.000145692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352580 RMS 0.000590256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002999993 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 5.12740 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744619 -0.743985 -0.752518 2 6 0 0.744733 0.744424 -0.752186 3 6 0 1.874455 1.416289 -0.087468 4 6 0 2.889042 0.728786 0.470922 5 6 0 2.888908 -0.729221 0.470637 6 6 0 1.874204 -1.416319 -0.088039 7 6 0 -0.231490 -1.474998 -1.319403 8 6 0 -0.231298 1.475838 -1.318687 9 1 0 1.853360 2.506402 -0.079718 10 1 0 3.731510 1.228910 0.947112 11 1 0 3.731276 -1.229687 0.946644 12 1 0 1.852906 -2.506431 -0.080714 13 1 0 -1.061218 -1.062281 -1.877179 14 1 0 -1.061128 1.063495 -1.876587 15 16 0 -1.932512 -0.000019 0.559320 16 8 0 -3.131656 0.000066 -0.175197 17 8 0 -1.462045 -0.000715 1.881780 18 1 0 -0.244580 2.556737 -1.300293 19 1 0 -0.244938 -2.555903 -1.301493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874790 2.437993 1.458007 0.000000 6 C 1.472932 2.526976 2.832608 2.437993 1.346792 7 C 1.344815 2.490096 3.783148 4.218963 3.673869 8 C 2.490096 1.344814 2.440008 3.673869 4.218963 9 H 3.499569 2.187655 1.090345 2.129733 3.441585 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962648 3.393871 2.184327 1.089326 12 H 2.187656 3.499569 3.922785 3.441585 2.129734 13 H 2.151098 2.791280 4.238461 4.932145 4.607241 14 H 2.791279 2.151097 3.455873 4.607242 4.932148 15 S 3.072691 3.072765 4.113060 4.877126 4.877058 16 O 3.989037 3.989157 5.203319 6.098960 6.098865 17 O 3.515870 3.516089 4.125297 4.631917 4.631721 18 H 3.489031 2.136268 2.694787 4.037103 4.873650 19 H 2.136269 3.489032 4.663045 4.873650 4.037104 6 7 8 9 10 6 C 0.000000 7 C 2.440009 0.000000 8 C 3.783148 2.950837 0.000000 9 H 3.922785 4.662077 2.634939 0.000000 10 H 3.393871 5.305994 4.571505 2.492752 0.000000 11 H 2.134038 4.571505 5.305995 4.305618 2.458597 12 H 1.090345 2.634940 4.662076 5.012833 4.305619 13 H 3.455874 1.081619 2.728137 4.945819 6.016345 14 H 4.238462 2.728132 1.081618 3.715502 5.565071 15 S 4.112914 2.932343 2.932439 4.585121 5.808768 16 O 5.203112 3.449055 3.449283 5.580431 7.062059 17 O 4.124885 3.733008 3.733355 4.596196 5.418357 18 H 4.663044 4.031802 1.081137 2.427692 4.756390 19 H 2.694788 1.081137 4.031801 5.614492 5.932383 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 5.565069 3.715505 0.000000 14 H 6.016349 4.945820 2.125776 0.000000 15 S 5.808665 4.584881 2.797156 2.797145 0.000000 16 O 7.061915 5.580082 2.883060 2.883175 1.406222 17 O 5.418065 4.595530 3.926495 3.926654 1.403653 18 H 5.932383 5.614490 3.754595 1.796840 3.583891 19 H 4.756390 2.427694 1.796841 3.754590 3.583723 16 17 18 19 16 O 0.000000 17 O 2.649293 0.000000 18 H 4.017165 4.260091 0.000000 19 H 4.016797 4.259526 5.112640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7108670 0.6418620 0.6261258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8852475909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941887428729E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514911 -0.000007020 -0.000748395 2 6 0.000515025 0.000007481 -0.000748483 3 6 0.000237026 -0.000007319 -0.000261075 4 6 -0.000146723 0.000011524 0.000373450 5 6 -0.000146802 -0.000011665 0.000373421 6 6 0.000236859 0.000007486 -0.000261076 7 6 0.000760423 0.000065552 -0.001221964 8 6 0.000760704 -0.000064847 -0.001222309 9 1 0.000023922 -0.000001070 -0.000031909 10 1 -0.000041799 -0.000002394 0.000068369 11 1 -0.000041809 0.000002364 0.000068364 12 1 0.000023898 0.000001087 -0.000031912 13 1 0.000067530 0.000017327 -0.000101119 14 1 0.000067556 -0.000017264 -0.000101163 15 16 -0.001242540 0.000001173 0.002151643 16 8 -0.000328797 -0.000001083 0.000613806 17 8 -0.001395067 -0.000001399 0.001337806 18 1 0.000067860 -0.000008616 -0.000128748 19 1 0.000067825 0.000008684 -0.000128707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151643 RMS 0.000543824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003251814 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 5.37160 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749956 -0.743993 -0.760352 2 6 0 0.750071 0.744437 -0.760022 3 6 0 1.876820 1.416345 -0.090288 4 6 0 2.887626 0.728805 0.474856 5 6 0 2.887491 -0.729242 0.474571 6 6 0 1.876567 -1.416373 -0.090859 7 6 0 -0.223639 -1.474386 -1.332074 8 6 0 -0.223444 1.475233 -1.331363 9 1 0 1.856299 2.506469 -0.083783 10 1 0 3.727244 1.228883 0.956091 11 1 0 3.727009 -1.229664 0.955623 12 1 0 1.855842 -2.506496 -0.084780 13 1 0 -1.052976 -1.059984 -1.889122 14 1 0 -1.052882 1.061207 -1.888536 15 16 0 -1.937292 -0.000014 0.567644 16 8 0 -3.134188 0.000057 -0.170429 17 8 0 -1.473080 -0.000727 1.892328 18 1 0 -0.236309 2.556098 -1.315906 19 1 0 -0.236672 -2.555256 -1.317100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874805 2.468665 1.346784 0.000000 5 C 2.468665 2.874806 2.438045 1.458046 0.000000 6 C 1.472946 2.527028 2.832719 2.438045 1.346784 7 C 1.344703 2.489684 3.782894 4.218888 3.674008 8 C 2.489684 1.344703 2.440255 3.674008 4.218889 9 H 3.499606 2.187646 1.090337 2.129743 3.441648 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187647 3.499607 3.922901 3.441648 2.129743 13 H 2.150472 2.789584 4.236946 4.931176 4.606919 14 H 2.789582 2.150471 3.455861 4.606920 4.931178 15 S 3.088427 3.088499 4.121456 4.880535 4.880468 16 O 3.998524 3.998648 5.207926 6.099976 6.099878 17 O 3.539922 3.540145 4.142546 4.642973 4.642774 18 H 3.488834 2.136369 2.695643 4.037920 4.874155 19 H 2.136369 3.488835 4.663210 4.874156 4.037921 6 7 8 9 10 6 C 0.000000 7 C 2.440255 0.000000 8 C 3.782894 2.949619 0.000000 9 H 3.922901 4.661714 2.635381 0.000000 10 H 3.393890 5.305925 4.571769 2.492790 0.000000 11 H 2.134038 4.571768 5.305926 4.305649 2.458547 12 H 1.090337 2.635382 4.661713 5.012966 4.305649 13 H 3.455862 1.081586 2.725169 4.943957 6.015367 14 H 4.236947 2.725165 1.081586 3.716080 5.565036 15 S 4.121313 2.952848 2.952941 4.593272 5.809307 16 O 5.207712 3.463336 3.463574 5.585209 7.061042 17 O 4.142127 3.758929 3.759286 4.612571 5.425113 18 H 4.663209 4.030536 1.081052 2.428909 4.757439 19 H 2.695644 1.081052 4.030536 5.614504 5.932936 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 5.565035 3.716082 0.000000 14 H 6.015370 4.943958 2.121191 0.000000 15 S 5.809206 4.593036 2.818023 2.818012 0.000000 16 O 7.060894 5.584850 2.899834 2.899959 1.406169 17 O 5.424816 4.611893 3.949415 3.949583 1.403667 18 H 5.932936 5.614502 3.751210 1.797052 3.602057 19 H 4.757439 2.428910 1.797052 3.751205 3.601893 16 17 18 19 16 O 0.000000 17 O 2.648443 0.000000 18 H 4.030281 4.284825 0.000000 19 H 4.029898 4.284245 5.111354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6992953 0.6388507 0.6248937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5777571769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.966245873963E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482302 -0.000006153 -0.000698859 2 6 0.000482426 0.000006593 -0.000698966 3 6 0.000224843 -0.000008988 -0.000249375 4 6 -0.000141229 0.000011760 0.000340168 5 6 -0.000141306 -0.000011883 0.000340140 6 6 0.000224671 0.000009151 -0.000249363 7 6 0.000700609 0.000053876 -0.001112291 8 6 0.000700915 -0.000053221 -0.001112653 9 1 0.000022991 -0.000001279 -0.000030667 10 1 -0.000040089 -0.000002383 0.000062425 11 1 -0.000040097 0.000002357 0.000062420 12 1 0.000022970 0.000001295 -0.000030668 13 1 0.000063031 0.000014093 -0.000094506 14 1 0.000063059 -0.000014034 -0.000094550 15 16 -0.001120433 0.000001264 0.001982412 16 8 -0.000293928 -0.000001095 0.000564757 17 8 -0.001334637 -0.000001416 0.001248774 18 1 0.000061967 -0.000006946 -0.000114620 19 1 0.000061933 0.000007007 -0.000114579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982412 RMS 0.000502768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003520455 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 5.61581 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755343 -0.743999 -0.768245 2 6 0 0.755459 0.744447 -0.767916 3 6 0 1.879219 1.416393 -0.093187 4 6 0 2.886181 0.728821 0.478722 5 6 0 2.886046 -0.729260 0.478436 6 6 0 1.878964 -1.416419 -0.093758 7 6 0 -0.215806 -1.473849 -1.344567 8 6 0 -0.215607 1.474704 -1.343860 9 1 0 1.859316 2.506528 -0.087967 10 1 0 3.722917 1.228858 0.964985 11 1 0 3.722681 -1.229644 0.964516 12 1 0 1.858856 -2.506553 -0.088964 13 1 0 -1.044639 -1.057942 -1.901182 14 1 0 -1.044542 1.059172 -1.900602 15 16 0 -1.941984 -0.000009 0.575947 16 8 0 -3.136624 0.000047 -0.165719 17 8 0 -1.484454 -0.000739 1.902992 18 1 0 -0.228115 2.555528 -1.330981 19 1 0 -0.228483 -2.554677 -1.332169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468669 1.346777 0.000000 5 C 2.468669 2.874822 2.438089 1.458081 0.000000 6 C 1.472959 2.527073 2.832812 2.438089 1.346777 7 C 1.344603 2.489321 3.782668 4.218823 3.674131 8 C 2.489321 1.344603 2.440467 3.674131 4.218823 9 H 3.499637 2.187638 1.090329 2.129749 3.441702 10 H 3.962670 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499638 3.923001 3.441702 2.129749 13 H 2.149893 2.788055 4.235578 4.930295 4.606614 14 H 2.788053 2.149892 3.455826 4.606615 4.930297 15 S 3.104182 3.104253 4.129834 4.883834 4.883768 16 O 4.007998 4.008127 5.212483 6.100869 6.100768 17 O 3.564356 3.564585 4.160203 4.654380 4.654177 18 H 3.488659 2.136463 2.696409 4.038654 4.874610 19 H 2.136464 3.488660 4.663355 4.874610 4.038654 6 7 8 9 10 6 C 0.000000 7 C 2.440468 0.000000 8 C 3.782668 2.948553 0.000000 9 H 3.923001 4.661392 2.635761 0.000000 10 H 3.393906 5.305865 4.571999 2.492821 0.000000 11 H 2.134038 4.571999 5.305865 4.305674 2.458502 12 H 1.090330 2.635762 4.661392 5.013081 4.305674 13 H 3.455827 1.081556 2.722535 4.942282 6.014479 14 H 4.235578 2.722530 1.081555 3.716568 5.564984 15 S 4.129694 2.973260 2.973351 4.601455 5.809697 16 O 5.212262 3.477533 3.477782 5.589983 7.059871 17 O 4.159776 3.784992 3.785361 4.629374 5.432171 18 H 4.663354 4.029419 1.080973 2.429990 4.758379 19 H 2.696410 1.080974 4.029419 5.614512 5.933432 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716570 0.000000 14 H 6.014481 4.942282 2.117114 0.000000 15 S 5.809597 4.601224 2.839123 2.839113 0.000000 16 O 7.059719 5.589612 2.916775 2.916912 1.406141 17 O 5.431868 4.628684 3.972764 3.972942 1.403703 18 H 5.933432 5.614510 3.748201 1.797249 3.620013 19 H 4.758379 2.429992 1.797249 3.748196 3.619852 16 17 18 19 16 O 0.000000 17 O 2.647495 0.000000 18 H 4.043234 4.309463 0.000000 19 H 4.042834 4.308866 5.110206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6878488 0.6358492 0.6236431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2709955179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988795079707E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450859 -0.000005564 -0.000650420 2 6 0.000450985 0.000005985 -0.000650532 3 6 0.000211841 -0.000010154 -0.000235254 4 6 -0.000133317 0.000011721 0.000306981 5 6 -0.000133390 -0.000011828 0.000306959 6 6 0.000211675 0.000010313 -0.000235234 7 6 0.000648737 0.000044255 -0.001017153 8 6 0.000649064 -0.000043640 -0.001017542 9 1 0.000021795 -0.000001420 -0.000028892 10 1 -0.000037992 -0.000002345 0.000056560 11 1 -0.000038000 0.000002320 0.000056556 12 1 0.000021772 0.000001435 -0.000028893 13 1 0.000059142 0.000011450 -0.000088616 14 1 0.000059172 -0.000011394 -0.000088661 15 16 -0.001023693 0.000001356 0.001839145 16 8 -0.000260321 -0.000001112 0.000514123 17 8 -0.001272331 -0.000001433 0.001166478 18 1 0.000057020 -0.000005613 -0.000102827 19 1 0.000056980 0.000005669 -0.000102781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839145 RMS 0.000466386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003773371 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 5.86001 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760762 -0.744002 -0.776156 2 6 0 0.760880 0.744456 -0.775828 3 6 0 1.881637 1.416433 -0.096129 4 6 0 2.884738 0.728836 0.482479 5 6 0 2.884601 -0.729276 0.482193 6 6 0 1.881380 -1.416458 -0.096700 7 6 0 -0.207972 -1.473381 -1.356911 8 6 0 -0.207769 1.474244 -1.356209 9 1 0 1.862371 2.506579 -0.092186 10 1 0 3.718582 1.228836 0.973713 11 1 0 3.718344 -1.229626 0.973243 12 1 0 1.861908 -2.506601 -0.093184 13 1 0 -1.036191 -1.056125 -1.913376 14 1 0 -1.036089 1.057363 -1.912804 15 16 0 -1.946636 -0.000002 0.584263 16 8 0 -3.138943 0.000037 -0.161121 17 8 0 -1.496118 -0.000753 1.913757 18 1 0 -0.219961 2.555024 -1.345610 19 1 0 -0.220335 -2.554164 -1.346790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874838 2.438126 1.458112 0.000000 6 C 1.472971 2.527110 2.832891 2.438126 1.346769 7 C 1.344513 2.489002 3.782468 4.218764 3.674235 8 C 2.489002 1.344513 2.440648 3.674236 4.218765 9 H 3.499662 2.187630 1.090323 2.129752 3.441747 10 H 3.962681 3.470378 2.134038 1.089315 2.184335 11 H 3.470378 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499663 3.923085 3.441747 2.129752 13 H 2.149355 2.786677 4.234342 4.929491 4.606320 14 H 2.786674 2.149353 3.455773 4.606320 4.929492 15 S 3.119981 3.120049 4.138224 4.887099 4.887035 16 O 4.017407 4.017542 5.216956 6.101648 6.101544 17 O 3.589089 3.589324 4.178192 4.666129 4.665921 18 H 3.488505 2.136552 2.697092 4.039309 4.875017 19 H 2.136553 3.488506 4.663484 4.875017 4.039310 6 7 8 9 10 6 C 0.000000 7 C 2.440649 0.000000 8 C 3.782468 2.947625 0.000000 9 H 3.923085 4.661108 2.636086 0.000000 10 H 3.393917 5.305810 4.572198 2.492847 0.000000 11 H 2.134038 4.572198 5.305810 4.305694 2.458462 12 H 1.090323 2.636087 4.661108 5.013180 4.305694 13 H 3.455774 1.081527 2.720199 4.940774 6.013667 14 H 4.234341 2.720194 1.081527 3.716980 5.564915 15 S 4.138087 2.993653 2.993742 4.609671 5.810026 16 O 5.216728 3.491628 3.491891 5.594698 7.058573 17 O 4.177756 3.811197 3.811579 4.646501 5.439547 18 H 4.663483 4.028438 1.080901 2.430951 4.759217 19 H 2.697092 1.080901 4.028438 5.614518 5.933877 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564914 3.716982 0.000000 14 H 6.013669 4.940773 2.113487 0.000000 15 S 5.809929 4.609445 2.860508 2.860500 0.000000 16 O 7.058416 5.594315 2.933844 2.933995 1.406128 17 O 5.439238 4.645796 3.996535 3.996724 1.403752 18 H 5.933877 5.614516 3.745528 1.797432 3.637853 19 H 4.759217 2.430952 1.797432 3.745524 3.637695 16 17 18 19 16 O 0.000000 17 O 2.646507 0.000000 18 H 4.056036 4.334056 0.000000 19 H 4.055617 4.333440 5.109188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6765316 0.6328541 0.6223710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9650055355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100971997094E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421077 -0.000005195 -0.000604156 2 6 0.000421196 0.000005596 -0.000604265 3 6 0.000198594 -0.000010885 -0.000219984 4 6 -0.000123762 0.000011451 0.000274881 5 6 -0.000123833 -0.000011546 0.000274863 6 6 0.000198431 0.000011035 -0.000219960 7 6 0.000603582 0.000036489 -0.000934361 8 6 0.000603943 -0.000035907 -0.000934787 9 1 0.000020430 -0.000001494 -0.000026815 10 1 -0.000035645 -0.000002280 0.000050945 11 1 -0.000035654 0.000002256 0.000050940 12 1 0.000020403 0.000001509 -0.000026814 13 1 0.000055785 0.000009309 -0.000083361 14 1 0.000055817 -0.000009254 -0.000083409 15 16 -0.000946826 0.000001447 0.001716881 16 8 -0.000228471 -0.000001130 0.000464171 17 8 -0.001210654 -0.000001453 0.001091000 18 1 0.000052819 -0.000004560 -0.000092913 19 1 0.000052769 0.000004611 -0.000092857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716881 RMS 0.000434121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 6.10422 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766198 -0.744004 -0.784052 2 6 0 0.766318 0.744462 -0.783725 3 6 0 1.884062 1.416466 -0.099082 4 6 0 2.883321 0.728849 0.486095 5 6 0 2.883183 -0.729290 0.485809 6 6 0 1.883803 -1.416489 -0.099653 7 6 0 -0.200124 -1.472974 -1.369131 8 6 0 -0.199916 1.473845 -1.368435 9 1 0 1.865430 2.506621 -0.096376 10 1 0 3.714284 1.228816 0.982210 11 1 0 3.714045 -1.229610 0.981740 12 1 0 1.864963 -2.506641 -0.097373 13 1 0 -1.027615 -1.054507 -1.925717 14 1 0 -1.027508 1.055753 -1.925152 15 16 0 -1.951286 0.000006 0.592621 16 8 0 -3.141130 0.000025 -0.156681 17 8 0 -1.508034 -0.000768 1.924612 18 1 0 -0.211819 2.554578 -1.359867 19 1 0 -0.212200 -2.553710 -1.361038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874853 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344431 2.488722 3.782291 4.218711 3.674323 8 C 2.488721 1.344431 2.440802 3.674323 4.218711 9 H 3.499682 2.187624 1.090317 2.129753 3.441785 10 H 3.962690 3.470394 2.134038 1.089311 2.184336 11 H 3.470394 3.962691 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923154 3.441785 2.129753 13 H 2.148855 2.785432 4.233222 4.928753 4.606035 14 H 2.785429 2.148853 3.455703 4.606035 4.928754 15 S 3.135841 3.135908 4.146651 4.890397 4.890334 16 O 4.026709 4.026850 5.221320 6.102323 6.102216 17 O 3.614055 3.614296 4.196452 4.678212 4.678000 18 H 3.488370 2.136635 2.697702 4.039895 4.875381 19 H 2.136636 3.488371 4.663599 4.875381 4.039895 6 7 8 9 10 6 C 0.000000 7 C 2.440803 0.000000 8 C 3.782291 2.946819 0.000000 9 H 3.923154 4.660858 2.636364 0.000000 10 H 3.393925 5.305758 4.572367 2.492869 0.000000 11 H 2.134038 4.572367 5.305759 4.305709 2.458426 12 H 1.090317 2.636365 4.660857 5.013262 4.305709 13 H 3.455705 1.081500 2.718126 4.939416 6.012921 14 H 4.233221 2.718122 1.081500 3.717328 5.564827 15 S 4.146517 3.014085 3.014173 4.617917 5.810374 16 O 5.221084 3.505606 3.505885 5.599312 7.057174 17 O 4.196006 3.837546 3.837944 4.663866 5.447257 18 H 4.663598 4.027580 1.080833 2.431804 4.759964 19 H 2.697702 1.080833 4.027580 5.614523 5.934274 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564827 3.717330 0.000000 14 H 6.012921 4.939414 2.110260 0.000000 15 S 5.810279 4.617697 2.882220 2.882213 0.000000 16 O 7.057012 5.598916 2.951012 2.951178 1.406123 17 O 5.446941 4.663146 4.020721 4.020924 1.403807 18 H 5.934273 5.614522 3.743155 1.797602 3.655653 19 H 4.759963 2.431804 1.797602 3.743150 3.655498 16 17 18 19 16 O 0.000000 17 O 2.645522 0.000000 18 H 4.068693 4.358643 0.000000 19 H 4.068251 4.358004 5.108288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6653486 0.6298629 0.6210749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6598212189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102918995939E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393293 -0.000004988 -0.000560778 2 6 0.000393424 0.000005373 -0.000560909 3 6 0.000185612 -0.000011249 -0.000204672 4 6 -0.000113300 0.000011001 0.000244684 5 6 -0.000113370 -0.000011085 0.000244668 6 6 0.000185443 0.000011393 -0.000204638 7 6 0.000564129 0.000030294 -0.000862066 8 6 0.000564517 -0.000029748 -0.000862513 9 1 0.000018996 -0.000001509 -0.000024632 10 1 -0.000033171 -0.000002195 0.000045690 11 1 -0.000033178 0.000002174 0.000045685 12 1 0.000018971 0.000001522 -0.000024629 13 1 0.000052874 0.000007575 -0.000078644 14 1 0.000052910 -0.000007521 -0.000078693 15 16 -0.000885061 0.000001543 0.001611399 16 8 -0.000198912 -0.000001149 0.000416647 17 8 -0.001151543 -0.000001479 0.001022359 18 1 0.000049207 -0.000003729 -0.000084507 19 1 0.000049158 0.000003776 -0.000084451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611399 RMS 0.000405508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004166368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 6.34843 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771641 -0.744004 -0.791906 2 6 0 0.771764 0.744468 -0.791582 3 6 0 1.886486 1.416493 -0.102025 4 6 0 2.881950 0.728860 0.489547 5 6 0 2.881812 -0.729303 0.489261 6 6 0 1.886224 -1.416514 -0.102595 7 6 0 -0.192253 -1.472622 -1.381243 8 6 0 -0.192039 1.473500 -1.380554 9 1 0 1.868467 2.506655 -0.100488 10 1 0 3.710061 1.228798 0.990430 11 1 0 3.709820 -1.229595 0.989958 12 1 0 1.867996 -2.506673 -0.101485 13 1 0 -1.018902 -1.053066 -1.938210 14 1 0 -1.018789 1.054320 -1.937654 15 16 0 -1.955964 0.000014 0.601039 16 8 0 -3.143174 0.000013 -0.152427 17 8 0 -1.520175 -0.000784 1.935547 18 1 0 -0.203671 2.554186 -1.373807 19 1 0 -0.204062 -2.553309 -1.374969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874867 2.468689 1.346754 0.000000 5 C 2.468689 2.874867 2.438183 1.458163 0.000000 6 C 1.472995 2.527166 2.833007 2.438182 1.346754 7 C 1.344356 2.488476 3.782134 4.218661 3.674395 8 C 2.488476 1.344356 2.440933 3.674395 4.218662 9 H 3.499696 2.187618 1.090312 2.129752 3.441815 10 H 3.962699 3.470409 2.134037 1.089307 2.184337 11 H 3.470409 3.962700 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923210 3.441816 2.129753 13 H 2.148389 2.784307 4.232207 4.928074 4.605758 14 H 2.784304 2.148387 3.455622 4.605757 4.928074 15 S 3.151776 3.151841 4.155134 4.893778 4.893718 16 O 4.035874 4.036022 5.225557 6.102907 6.102796 17 O 3.639203 3.639453 4.214940 4.690629 4.690412 18 H 3.488252 2.136713 2.698246 4.040416 4.875708 19 H 2.136713 3.488253 4.663701 4.875708 4.040416 6 7 8 9 10 6 C 0.000000 7 C 2.440933 0.000000 8 C 3.782134 2.946122 0.000000 9 H 3.923210 4.660638 2.636601 0.000000 10 H 3.393930 5.305710 4.572508 2.492888 0.000000 11 H 2.134037 4.572508 5.305710 4.305720 2.458394 12 H 1.090312 2.636602 4.660637 5.013328 4.305720 13 H 3.455623 1.081475 2.716288 4.938192 6.012232 14 H 4.232205 2.716283 1.081475 3.717621 5.564723 15 S 4.155005 3.034597 3.034683 4.626193 5.810798 16 O 5.225311 3.519457 3.519752 5.603794 7.055698 17 O 4.214483 3.864037 3.864451 4.681409 5.455317 18 H 4.663700 4.026831 1.080770 2.432562 4.760627 19 H 2.698246 1.080770 4.026831 5.614527 5.934628 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564723 3.717622 0.000000 14 H 6.012232 4.938190 2.107386 0.000000 15 S 5.810707 4.625980 2.904281 2.904277 0.000000 16 O 7.055531 5.603383 2.968253 2.968436 1.406122 17 O 5.454994 4.680671 4.045314 4.045532 1.403861 18 H 5.934628 5.614526 3.741045 1.797759 3.673464 19 H 4.760627 2.432562 1.797759 3.741041 3.673313 16 17 18 19 16 O 0.000000 17 O 2.644573 0.000000 18 H 4.081207 4.383250 0.000000 19 H 4.080741 4.382585 5.107496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6543059 0.6268732 0.6197524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3554832952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104736102996E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.27D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367762 -0.000004892 -0.000520851 2 6 0.000367898 0.000005260 -0.000520991 3 6 0.000173260 -0.000011334 -0.000189982 4 6 -0.000102522 0.000010426 0.000216854 5 6 -0.000102591 -0.000010498 0.000216842 6 6 0.000173088 0.000011471 -0.000189938 7 6 0.000529510 0.000025383 -0.000798682 8 6 0.000529917 -0.000024868 -0.000799150 9 1 0.000017577 -0.000001479 -0.000022488 10 1 -0.000030685 -0.000002096 0.000040886 11 1 -0.000030692 0.000002077 0.000040882 12 1 0.000017553 0.000001492 -0.000022484 13 1 0.000050345 0.000006168 -0.000074384 14 1 0.000050383 -0.000006117 -0.000074434 15 16 -0.000834634 0.000001644 0.001519415 16 8 -0.000171922 -0.000001171 0.000372817 17 8 -0.001096360 -0.000001510 0.000960289 18 1 0.000046082 -0.000003070 -0.000077329 19 1 0.000046031 0.000003115 -0.000077271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519415 RMS 0.000380150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004293777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 6.59263 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777084 -0.744003 -0.799703 2 6 0 0.777208 0.744472 -0.799380 3 6 0 1.888903 1.416515 -0.104944 4 6 0 2.880644 0.728870 0.492820 5 6 0 2.880504 -0.729314 0.492534 6 6 0 1.888638 -1.416533 -0.105513 7 6 0 -0.184352 -1.472317 -1.393258 8 6 0 -0.184133 1.473204 -1.392576 9 1 0 1.871467 2.506682 -0.104493 10 1 0 3.705941 1.228781 0.998341 11 1 0 3.705699 -1.229582 0.997869 12 1 0 1.870991 -2.506697 -0.105489 13 1 0 -1.010048 -1.051781 -1.950854 14 1 0 -1.009928 1.053045 -1.950308 15 16 0 -1.960691 0.000024 0.609527 16 8 0 -3.145071 -0.000001 -0.148376 17 8 0 -1.532523 -0.000802 1.946554 18 1 0 -0.195507 2.553842 -1.387471 19 1 0 -0.195907 -2.552956 -1.388622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473007 2.527186 2.833048 2.438203 1.346747 7 C 1.344288 2.488261 3.781995 4.218616 3.674453 8 C 2.488260 1.344287 2.441042 3.674453 4.218616 9 H 3.499706 2.187614 1.090306 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184336 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923253 3.441841 2.129750 13 H 2.147956 2.783290 4.231286 4.927448 4.605488 14 H 2.783286 2.147954 3.455531 4.605487 4.927447 15 S 3.167793 3.167856 4.163686 4.897280 4.897222 16 O 4.044881 4.045037 5.229656 6.103411 6.103296 17 O 3.664499 3.664757 4.233625 4.703382 4.703159 18 H 3.488149 2.136785 2.698732 4.040881 4.876000 19 H 2.136785 3.488150 4.663793 4.876000 4.040881 6 7 8 9 10 6 C 0.000000 7 C 2.441042 0.000000 8 C 3.781995 2.945521 0.000000 9 H 3.923252 4.660444 2.636802 0.000000 10 H 3.393932 5.305663 4.572626 2.492904 0.000000 11 H 2.134037 4.572626 5.305664 4.305726 2.458364 12 H 1.090307 2.636803 4.660444 5.013379 4.305726 13 H 3.455533 1.081451 2.714656 4.937088 6.011595 14 H 4.231284 2.714651 1.081451 3.717866 5.564606 15 S 4.163562 3.055211 3.055295 4.634499 5.811346 16 O 5.229401 3.533172 3.533486 5.608123 7.054165 17 O 4.233156 3.890663 3.891097 4.699086 5.463743 18 H 4.663792 4.026179 1.080710 2.433236 4.761217 19 H 2.698732 1.080711 4.026179 5.614531 5.934943 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564607 3.717867 0.000000 14 H 6.011595 4.937086 2.104826 0.000000 15 S 5.811257 4.634294 2.926699 2.926697 0.000000 16 O 7.053992 5.607695 2.985547 2.985750 1.406120 17 O 5.463412 4.698329 4.070298 4.070532 1.403913 18 H 5.934944 5.614530 3.739171 1.797904 3.691322 19 H 4.761217 2.433236 1.797904 3.739166 3.691175 16 17 18 19 16 O 0.000000 17 O 2.643680 0.000000 18 H 4.093580 4.407895 0.000000 19 H 4.093087 4.407202 5.106799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6434107 0.6238834 0.6184015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0520491493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106437650554E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344588 -0.000004867 -0.000484605 2 6 0.000344725 0.000005220 -0.000484755 3 6 0.000161824 -0.000011215 -0.000176412 4 6 -0.000091916 0.000009768 0.000191687 5 6 -0.000091984 -0.000009829 0.000191680 6 6 0.000161652 0.000011345 -0.000176359 7 6 0.000499022 0.000021497 -0.000742926 8 6 0.000499448 -0.000021011 -0.000743414 9 1 0.000016228 -0.000001423 -0.000020475 10 1 -0.000028278 -0.000001990 0.000036571 11 1 -0.000028284 0.000001973 0.000036568 12 1 0.000016204 0.000001435 -0.000020471 13 1 0.000048130 0.000005029 -0.000070507 14 1 0.000048169 -0.000004979 -0.000070558 15 16 -0.000792620 0.000001756 0.001438366 16 8 -0.000147661 -0.000001201 0.000333432 17 8 -0.001045901 -0.000001549 0.000904432 18 1 0.000043354 -0.000002549 -0.000071157 19 1 0.000043300 0.000002589 -0.000071097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438366 RMS 0.000357698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004379460 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 6.83684 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782521 -0.744000 -0.807429 2 6 0 0.782648 0.744474 -0.807109 3 6 0 1.891310 1.416531 -0.107830 4 6 0 2.879412 0.728879 0.495906 5 6 0 2.879271 -0.729324 0.495620 6 6 0 1.891043 -1.416547 -0.108399 7 6 0 -0.176421 -1.472054 -1.405181 8 6 0 -0.176195 1.472949 -1.404507 9 1 0 1.874417 2.506702 -0.108372 10 1 0 3.701945 1.228765 1.005928 11 1 0 3.701700 -1.229570 1.005455 12 1 0 1.873937 -2.506714 -0.109367 13 1 0 -1.001054 -1.050636 -1.963640 14 1 0 -1.000926 1.051908 -1.963105 15 16 0 -1.965476 0.000036 0.618088 16 8 0 -3.146821 -0.000016 -0.144532 17 8 0 -1.545066 -0.000822 1.957624 18 1 0 -0.187321 2.553540 -1.400887 19 1 0 -0.187731 -2.552646 -1.402026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468707 2.874893 2.438219 1.458203 0.000000 6 C 1.473019 2.527201 2.833079 2.438219 1.346740 7 C 1.344225 2.488072 3.781872 4.218573 3.674499 8 C 2.488071 1.344225 2.441133 3.674499 4.218573 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147554 2.782369 4.230451 4.926871 4.605228 14 H 2.782365 2.147552 3.455434 4.605226 4.926870 15 S 3.183893 3.183954 4.172316 4.900927 4.900871 16 O 4.053723 4.053887 5.233614 6.103846 6.103726 17 O 3.689917 3.690185 4.252490 4.716470 4.716241 18 H 3.488059 2.136851 2.699165 4.041295 4.876261 19 H 2.136852 3.488060 4.663874 4.876261 4.041295 6 7 8 9 10 6 C 0.000000 7 C 2.441133 0.000000 8 C 3.781872 2.945003 0.000000 9 H 3.923284 4.660274 2.636972 0.000000 10 H 3.393931 5.305619 4.572723 2.492919 0.000000 11 H 2.134036 4.572722 5.305620 4.305729 2.458336 12 H 1.090302 2.636973 4.660273 5.013417 4.305729 13 H 3.455435 1.081429 2.713209 4.936092 6.011007 14 H 4.230448 2.713204 1.081429 3.718072 5.564479 15 S 4.172197 3.075936 3.076019 4.642834 5.812044 16 O 5.233348 3.546746 3.547081 5.612288 7.052592 17 O 4.252008 3.917418 3.917873 4.716872 5.472543 18 H 4.663874 4.025611 1.080655 2.433835 4.761741 19 H 2.699165 1.080656 4.025612 5.614535 5.935225 11 12 13 14 15 11 H 0.000000 12 H 2.492919 0.000000 13 H 5.564480 3.718073 0.000000 14 H 6.011006 4.936089 2.102545 0.000000 15 S 5.811960 4.642638 2.949465 2.949466 0.000000 16 O 7.052412 5.611844 3.002878 3.003102 1.406117 17 O 5.472203 4.716093 4.095653 4.095906 1.403959 18 H 5.935225 5.614534 3.737504 1.798038 3.709242 19 H 4.761740 2.433835 1.798037 3.737500 3.709099 16 17 18 19 16 O 0.000000 17 O 2.642854 0.000000 18 H 4.105815 4.432587 0.000000 19 H 4.105292 4.431863 5.106186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6326708 0.6208929 0.6170204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7495959714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108036707041E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323753 -0.000004886 -0.000452064 2 6 0.000323902 0.000005226 -0.000452224 3 6 0.000151489 -0.000010958 -0.000164219 4 6 -0.000081855 0.000009102 0.000169287 5 6 -0.000081924 -0.000009153 0.000169285 6 6 0.000151317 0.000011082 -0.000164155 7 6 0.000472075 0.000018438 -0.000693770 8 6 0.000472512 -0.000017979 -0.000694271 9 1 0.000014989 -0.000001350 -0.000018657 10 1 -0.000026007 -0.000001882 0.000032743 11 1 -0.000026012 0.000001867 0.000032741 12 1 0.000014968 0.000001361 -0.000018651 13 1 0.000046180 0.000004100 -0.000066951 14 1 0.000046224 -0.000004054 -0.000067003 15 16 -0.000756834 0.000001876 0.001366392 16 8 -0.000126138 -0.000001236 0.000298790 17 8 -0.001000490 -0.000001593 0.000854270 18 1 0.000040950 -0.000002130 -0.000065801 19 1 0.000040899 0.000002167 -0.000065742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366392 RMS 0.000337830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004434833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.08104 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787950 -0.743995 -0.815078 2 6 0 0.788080 0.744475 -0.814761 3 6 0 1.893708 1.416543 -0.110682 4 6 0 2.878263 0.728887 0.498805 5 6 0 2.878120 -0.729333 0.498518 6 6 0 1.893438 -1.416557 -0.111249 7 6 0 -0.168460 -1.471827 -1.417014 8 6 0 -0.168226 1.472730 -1.416349 9 1 0 1.877317 2.506716 -0.112124 10 1 0 3.698082 1.228751 1.013188 11 1 0 3.697836 -1.229559 1.012714 12 1 0 1.876832 -2.506726 -0.113117 13 1 0 -0.991924 -1.049615 -1.976555 14 1 0 -0.991788 1.050896 -1.976032 15 16 0 -1.970327 0.000048 0.626719 16 8 0 -3.148427 -0.000033 -0.140892 17 8 0 -1.557799 -0.000843 1.968747 18 1 0 -0.179113 2.553276 -1.414074 19 1 0 -0.179534 -2.552373 -1.415201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488470 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468717 2.874905 2.438232 1.458220 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344168 2.487906 3.781763 4.218533 3.674536 8 C 2.487905 1.344167 2.441209 3.674536 4.218534 9 H 3.499713 2.187608 1.090297 2.129742 3.441875 10 H 3.962720 3.470451 2.134037 1.089292 2.184334 11 H 3.470451 3.962721 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147181 2.781536 4.229692 4.926340 4.604977 14 H 2.781531 2.147178 3.455332 4.604975 4.926338 15 S 3.200074 3.200132 4.181027 4.904731 4.904679 16 O 4.062397 4.062570 5.237435 6.104222 6.104096 17 O 3.715441 3.715719 4.271523 4.729892 4.729656 18 H 3.487980 2.136913 2.699552 4.041664 4.876495 19 H 2.136914 3.487981 4.663947 4.876495 4.041664 6 7 8 9 10 6 C 0.000000 7 C 2.441209 0.000000 8 C 3.781763 2.944558 0.000000 9 H 3.923306 4.660124 2.637116 0.000000 10 H 3.393929 5.305577 4.572802 2.492931 0.000000 11 H 2.134036 4.572802 5.305578 4.305729 2.458310 12 H 1.090297 2.637116 4.660123 5.013443 4.305729 13 H 3.455334 1.081408 2.711924 4.935194 6.010464 14 H 4.229689 2.711919 1.081408 3.718243 5.564346 15 S 4.180915 3.096770 3.096851 4.651197 5.812910 16 O 5.237158 3.560178 3.560536 5.616290 7.050992 17 O 4.271026 3.944291 3.944770 4.734754 5.481722 18 H 4.663946 4.025118 1.080603 2.434368 4.762206 19 H 2.699552 1.080604 4.025119 5.614537 5.935476 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564347 3.718244 0.000000 14 H 6.010462 4.935191 2.100511 0.000000 15 S 5.812830 4.651011 2.972558 2.972563 0.000000 16 O 7.050805 5.615827 3.020229 3.020476 1.406110 17 O 5.481372 4.733952 4.121353 4.121626 1.404001 18 H 5.935476 5.614536 3.736023 1.798161 3.727232 19 H 4.762206 2.434368 1.798160 3.736018 3.727094 16 17 18 19 16 O 0.000000 17 O 2.642097 0.000000 18 H 4.117912 4.457329 0.000000 19 H 4.117357 4.456570 5.105649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6220939 0.6179013 0.6156081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4482155962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109545058759E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305230 -0.000004929 -0.000423125 2 6 0.000305362 0.000005253 -0.000423284 3 6 0.000142259 -0.000010624 -0.000153427 4 6 -0.000072545 0.000008431 0.000149556 5 6 -0.000072607 -0.000008474 0.000149561 6 6 0.000142086 0.000010746 -0.000153359 7 6 0.000448149 0.000016026 -0.000650293 8 6 0.000448613 -0.000015590 -0.000650820 9 1 0.000013888 -0.000001271 -0.000017060 10 1 -0.000023917 -0.000001775 0.000029391 11 1 -0.000023925 0.000001760 0.000029389 12 1 0.000013861 0.000001281 -0.000017053 13 1 0.000044457 0.000003345 -0.000063680 14 1 0.000044499 -0.000003300 -0.000063735 15 16 -0.000725771 0.000002009 0.001302096 16 8 -0.000107219 -0.000001277 0.000268817 17 8 -0.000960018 -0.000001647 0.000809255 18 1 0.000038830 -0.000001792 -0.000061148 19 1 0.000038768 0.000001828 -0.000061081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302096 RMS 0.000320245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004473724 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32525 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793372 -0.743990 -0.822650 2 6 0 0.793505 0.744475 -0.822336 3 6 0 1.896100 1.416552 -0.113499 4 6 0 2.877199 0.728894 0.501519 5 6 0 2.877055 -0.729340 0.501232 6 6 0 1.895826 -1.416563 -0.114065 7 6 0 -0.160472 -1.471632 -1.428756 8 6 0 -0.160230 1.472543 -1.428102 9 1 0 1.880166 2.506726 -0.115752 10 1 0 3.694357 1.228737 1.020127 11 1 0 3.694109 -1.229549 1.019652 12 1 0 1.879676 -2.506733 -0.116743 13 1 0 -0.982669 -1.048703 -1.989581 14 1 0 -0.982524 1.049993 -1.989070 15 16 0 -1.975242 0.000063 0.635417 16 8 0 -3.149894 -0.000051 -0.137443 17 8 0 -1.570716 -0.000867 1.979917 18 1 0 -0.170884 2.553044 -1.427048 19 1 0 -0.171318 -2.552132 -1.428159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468728 2.874917 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344115 2.487759 3.781665 4.218497 3.674564 8 C 2.487759 1.344115 2.441271 3.674564 4.218497 9 H 3.499711 2.187606 1.090293 2.129738 3.441886 10 H 3.962726 3.470465 2.134037 1.089287 2.184331 11 H 3.470465 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.146834 2.780780 4.229003 4.925851 4.604738 14 H 2.780776 2.146832 3.455228 4.604736 4.925848 15 S 3.216333 3.216388 4.189821 4.908696 4.908647 16 O 4.070909 4.071092 5.241125 6.104546 6.104415 17 O 3.741059 3.741349 4.290720 4.743643 4.743400 18 H 3.487910 2.136971 2.699898 4.041993 4.876704 19 H 2.136971 3.487911 4.664011 4.876704 4.041992 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781665 2.944175 0.000000 9 H 3.923320 4.659991 2.637236 0.000000 10 H 3.393924 5.305538 4.572867 2.492943 0.000000 11 H 2.134037 4.572866 5.305538 4.305727 2.458287 12 H 1.090293 2.637236 4.659991 5.013459 4.305727 13 H 3.455230 1.081389 2.710783 4.934383 6.009963 14 H 4.229000 2.710777 1.081388 3.718385 5.564210 15 S 4.189716 3.117705 3.117784 4.659591 5.813948 16 O 5.240835 3.573470 3.573853 5.620134 7.049373 17 O 4.290206 3.971271 3.971775 4.752729 5.491276 18 H 4.664011 4.024690 1.080554 2.434841 4.762620 19 H 2.699898 1.080555 4.024690 5.614539 5.935700 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 5.564211 3.718385 0.000000 14 H 6.009960 4.934379 2.098696 0.000000 15 S 5.813874 4.659416 2.995951 2.995960 0.000000 16 O 7.049179 5.619650 3.037590 3.037862 1.406101 17 O 5.490916 4.751900 4.147369 4.147665 1.404038 18 H 5.935700 5.614538 3.734704 1.798274 3.745288 19 H 4.762619 2.434841 1.798272 3.734700 3.745155 16 17 18 19 16 O 0.000000 17 O 2.641404 0.000000 18 H 4.129876 4.482120 0.000000 19 H 4.129284 4.481323 5.105176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6116869 0.6149089 0.6141638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1480106443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000343 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110973193258E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288772 -0.000004971 -0.000397471 2 6 0.000288921 0.000005288 -0.000397649 3 6 0.000134202 -0.000010251 -0.000144093 4 6 -0.000064149 0.000007823 0.000132370 5 6 -0.000064213 -0.000007859 0.000132377 6 6 0.000134023 0.000010366 -0.000144014 7 6 0.000426870 0.000014129 -0.000611790 8 6 0.000427348 -0.000013720 -0.000612328 9 1 0.000012912 -0.000001194 -0.000015671 10 1 -0.000022034 -0.000001674 0.000026470 11 1 -0.000022039 0.000001663 0.000026467 12 1 0.000012891 0.000001204 -0.000015664 13 1 0.000042908 0.000002729 -0.000060649 14 1 0.000042956 -0.000002687 -0.000060706 15 16 -0.000698275 0.000002157 0.001244339 16 8 -0.000090718 -0.000001327 0.000243233 17 8 -0.000924175 -0.000001708 0.000768829 18 1 0.000036926 -0.000001522 -0.000057056 19 1 0.000036872 0.000001554 -0.000056994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244339 RMS 0.000304661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004505759 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.56945 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798786 -0.743983 -0.830146 2 6 0 0.798923 0.744474 -0.829835 3 6 0 1.898486 1.416557 -0.116287 4 6 0 2.876219 0.728900 0.504058 5 6 0 2.876074 -0.729347 0.503771 6 6 0 1.898209 -1.416565 -0.116852 7 6 0 -0.152460 -1.471463 -1.440407 8 6 0 -0.152209 1.472382 -1.439764 9 1 0 1.882970 2.506731 -0.119266 10 1 0 3.690769 1.228725 1.026761 11 1 0 3.690519 -1.229540 1.026285 12 1 0 1.882474 -2.506736 -0.120256 13 1 0 -0.973299 -1.047888 -2.002696 14 1 0 -0.973143 1.049188 -2.002199 15 16 0 -1.980219 0.000079 0.644173 16 8 0 -3.151232 -0.000070 -0.134171 17 8 0 -1.583815 -0.000892 1.991123 18 1 0 -0.162640 2.552840 -1.439818 19 1 0 -0.163087 -2.551920 -1.440914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468740 2.874928 2.438248 1.458247 0.000000 6 C 1.473054 2.527225 2.833122 2.438248 1.346722 7 C 1.344067 2.487630 3.781578 4.218464 3.674586 8 C 2.487630 1.344067 2.441323 3.674587 4.218464 9 H 3.499706 2.187605 1.090289 2.129732 3.441894 10 H 3.962732 3.470479 2.134038 1.089282 2.184328 11 H 3.470479 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146513 2.780096 4.228377 4.925401 4.604511 14 H 2.780090 2.146510 3.455124 4.604508 4.925398 15 S 3.232664 3.232715 4.198697 4.912820 4.912775 16 O 4.079268 4.079462 5.244693 6.104825 6.104689 17 O 3.766767 3.767070 4.310077 4.757716 4.757465 18 H 3.487848 2.137024 2.700207 4.042286 4.876892 19 H 2.137025 3.487849 4.664068 4.876892 4.042286 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781578 2.943846 0.000000 9 H 3.923327 4.659873 2.637337 0.000000 10 H 3.393918 5.305501 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305501 4.305722 2.458265 12 H 1.090289 2.637337 4.659873 5.013467 4.305722 13 H 3.455125 1.081370 2.709768 4.933649 6.009501 14 H 4.228373 2.709762 1.081370 3.718501 5.564073 15 S 4.198600 3.138728 3.138804 4.668016 5.815156 16 O 5.244389 3.586626 3.587036 5.623830 7.047742 17 O 4.309545 3.998344 3.998877 4.770798 5.501198 18 H 4.664067 4.024317 1.080508 2.435263 4.762988 19 H 2.700206 1.080509 4.024317 5.614539 5.935899 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564075 3.718502 0.000000 14 H 6.009498 4.933645 2.097075 0.000000 15 S 5.815088 4.667855 3.019609 3.019621 0.000000 16 O 7.047539 5.623323 3.054947 3.055248 1.406090 17 O 5.500826 4.769941 4.173671 4.173992 1.404070 18 H 5.935900 5.614539 3.733530 1.798377 3.763403 19 H 4.762987 2.435262 1.798376 3.733525 3.763277 16 17 18 19 16 O 0.000000 17 O 2.640771 0.000000 18 H 4.141708 4.506955 0.000000 19 H 4.141077 4.506117 5.104761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6014558 0.6126881 0.6119155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8490900172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112330313729E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274258 -0.000005012 -0.000374854 2 6 0.000274399 0.000005312 -0.000375033 3 6 0.000127155 -0.000009866 -0.000136011 4 6 -0.000056678 0.000007262 0.000117450 5 6 -0.000056740 -0.000007290 0.000117458 6 6 0.000126978 0.000009980 -0.000135925 7 6 0.000407816 0.000012635 -0.000577533 8 6 0.000408312 -0.000012245 -0.000578090 9 1 0.000012073 -0.000001123 -0.000014485 10 1 -0.000020353 -0.000001583 0.000023943 11 1 -0.000020358 0.000001572 0.000023943 12 1 0.000012049 0.000001133 -0.000014477 13 1 0.000041515 0.000002233 -0.000057841 14 1 0.000041562 -0.000002194 -0.000057899 15 16 -0.000673610 0.000002316 0.001192273 16 8 -0.000076366 -0.000001384 0.000221544 17 8 -0.000892412 -0.000001779 0.000732418 18 1 0.000035231 -0.000001301 -0.000053475 19 1 0.000035169 0.000001333 -0.000053407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192273 RMS 0.000290809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004539704 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.81366 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804196 -0.743975 -0.837569 2 6 0 0.804335 0.744471 -0.837262 3 6 0 1.900872 1.416559 -0.119051 4 6 0 2.875322 0.728905 0.506431 5 6 0 2.875175 -0.729353 0.506145 6 6 0 1.900591 -1.416565 -0.119613 7 6 0 -0.144428 -1.471317 -1.451966 8 6 0 -0.144168 1.472244 -1.451334 9 1 0 1.885735 2.506732 -0.122682 10 1 0 3.687311 1.228713 1.033108 11 1 0 3.687060 -1.229532 1.032632 12 1 0 1.885233 -2.506735 -0.123669 13 1 0 -0.963825 -1.047157 -2.015882 14 1 0 -0.963659 1.048467 -2.015399 15 16 0 -1.985252 0.000098 0.652980 16 8 0 -3.152446 -0.000092 -0.131057 17 8 0 -1.597091 -0.000920 2.002359 18 1 0 -0.154384 2.552661 -1.452394 19 1 0 -0.154846 -2.551732 -1.453472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527226 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874940 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344023 2.487515 3.781500 4.218434 3.674604 8 C 2.487515 1.344023 2.441366 3.674604 4.218434 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184325 11 H 3.470493 3.962738 3.393911 2.184326 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.146215 2.779473 4.227807 4.924988 4.604296 14 H 2.779468 2.146212 3.455020 4.604294 4.924985 15 S 3.249061 3.249109 4.207654 4.917094 4.917053 16 O 4.087486 4.087691 5.248149 6.105064 6.104922 17 O 3.792559 3.792876 4.329593 4.772098 4.771838 18 H 3.487792 2.137073 2.700483 4.042549 4.877061 19 H 2.137074 3.487794 4.664117 4.877061 4.042548 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781500 2.943561 0.000000 9 H 3.923327 4.659768 2.637421 0.000000 10 H 3.393911 5.305467 4.572963 2.492962 0.000000 11 H 2.134039 4.572963 5.305467 4.305716 2.458245 12 H 1.090285 2.637421 4.659768 5.013467 4.305716 13 H 3.455022 1.081353 2.708863 4.932984 6.009076 14 H 4.227803 2.708857 1.081352 3.718597 5.563938 15 S 4.207566 3.159824 3.159896 4.676474 5.816525 16 O 5.247830 3.599649 3.600090 5.627389 7.046099 17 O 4.329042 4.025501 4.026065 4.788967 5.511475 18 H 4.664117 4.023990 1.080466 2.435638 4.763316 19 H 2.700483 1.080467 4.023991 5.614538 5.936078 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563940 3.718598 0.000000 14 H 6.009072 4.932979 2.095624 0.000000 15 S 5.816463 4.676329 3.043498 3.043514 0.000000 16 O 7.045888 5.626858 3.072291 3.072623 1.406078 17 O 5.511090 4.788078 4.200226 4.200575 1.404100 18 H 5.936078 5.614538 3.732480 1.798472 3.781568 19 H 4.763315 2.435637 1.798471 3.732475 3.781450 16 17 18 19 16 O 0.000000 17 O 2.640188 0.000000 18 H 4.153415 4.531832 0.000000 19 H 4.152741 4.530948 5.104394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5914051 0.6111797 0.6089234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5515620642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113624374884E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261402 -0.000005036 -0.000354847 2 6 0.000261545 0.000005328 -0.000355038 3 6 0.000121050 -0.000009498 -0.000129055 4 6 -0.000050133 0.000006781 0.000104533 5 6 -0.000050196 -0.000006804 0.000104549 6 6 0.000120874 0.000009607 -0.000128963 7 6 0.000390684 0.000011457 -0.000546965 8 6 0.000391200 -0.000011088 -0.000547545 9 1 0.000011349 -0.000001060 -0.000013482 10 1 -0.000018869 -0.000001499 0.000021757 11 1 -0.000018875 0.000001489 0.000021757 12 1 0.000011323 0.000001070 -0.000013472 13 1 0.000040239 0.000001829 -0.000055226 14 1 0.000040289 -0.000001790 -0.000055285 15 16 -0.000651183 0.000002491 0.001145120 16 8 -0.000063857 -0.000001450 0.000203255 17 8 -0.000864177 -0.000001857 0.000699447 18 1 0.000033700 -0.000001126 -0.000050305 19 1 0.000033635 0.000001155 -0.000050234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145120 RMS 0.000278439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004587347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 8.05786 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809602 -0.743966 -0.844924 2 6 0 0.809745 0.744468 -0.844621 3 6 0 1.903259 1.416559 -0.121796 4 6 0 2.874501 0.728909 0.508651 5 6 0 2.874354 -0.729358 0.508365 6 6 0 1.902975 -1.416563 -0.122356 7 6 0 -0.136381 -1.471189 -1.463431 8 6 0 -0.136110 1.472125 -1.462813 9 1 0 1.888468 2.506731 -0.126012 10 1 0 3.683975 1.228702 1.039190 11 1 0 3.683722 -1.229524 1.038713 12 1 0 1.887960 -2.506731 -0.126997 13 1 0 -0.954261 -1.046501 -2.029117 14 1 0 -0.954083 1.047819 -2.028650 15 16 0 -1.990337 0.000119 0.661830 16 8 0 -3.153546 -0.000116 -0.128084 17 8 0 -1.610542 -0.000951 2.013617 18 1 0 -0.146122 2.552502 -1.464785 19 1 0 -0.146600 -2.551565 -1.465845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468766 1.346713 0.000000 5 C 2.468766 2.874951 2.438255 1.458267 0.000000 6 C 1.473077 2.527226 2.833121 2.438254 1.346713 7 C 1.343982 2.487412 3.781429 4.218407 3.674618 8 C 2.487412 1.343982 2.441401 3.674618 4.218407 9 H 3.499689 2.187604 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184321 11 H 3.470508 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145939 2.778906 4.227287 4.924609 4.604095 14 H 2.778900 2.145935 3.454919 4.604092 4.924605 15 S 3.265521 3.265564 4.216688 4.921509 4.921473 16 O 4.095573 4.095792 5.251503 6.105265 6.105116 17 O 3.818433 3.818765 4.349266 4.786777 4.786507 18 H 3.487742 2.137119 2.700732 4.042785 4.877213 19 H 2.137119 3.487743 4.664161 4.877212 4.042784 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781429 2.943315 0.000000 9 H 3.923322 4.659673 2.637491 0.000000 10 H 3.393903 5.305435 4.572999 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090282 2.637491 4.659673 5.013462 4.305708 13 H 3.454921 1.081337 2.708053 4.932380 6.008685 14 H 4.227282 2.708046 1.081336 3.718676 5.563807 15 S 4.216611 3.180980 3.181048 4.684969 5.818044 16 O 5.251167 3.612547 3.613020 5.630825 7.044445 17 O 4.348694 4.052729 4.053328 4.807240 5.522089 18 H 4.664160 4.023704 1.080426 2.435974 4.763611 19 H 2.700731 1.080427 4.023705 5.614536 5.936238 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563809 3.718676 0.000000 14 H 6.008681 4.932375 2.094320 0.000000 15 S 5.817990 4.684841 3.067582 3.067602 0.000000 16 O 7.044224 5.630267 3.089612 3.089977 1.406065 17 O 5.521690 4.806317 4.227005 4.227384 1.404127 18 H 5.936239 5.614536 3.731539 1.798559 3.799774 19 H 4.763609 2.435972 1.798558 3.731534 3.799665 16 17 18 19 16 O 0.000000 17 O 2.639648 0.000000 18 H 4.165000 4.556746 0.000000 19 H 4.164279 4.555811 5.104068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5815377 0.6096399 0.6059327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2555329982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114862146051E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249995 -0.000005040 -0.000337100 2 6 0.000250145 0.000005326 -0.000337301 3 6 0.000115734 -0.000009147 -0.000123077 4 6 -0.000044450 0.000006343 0.000093365 5 6 -0.000044512 -0.000006361 0.000093386 6 6 0.000115554 0.000009251 -0.000122976 7 6 0.000375152 0.000010526 -0.000519519 8 6 0.000375689 -0.000010175 -0.000520119 9 1 0.000010727 -0.000001007 -0.000012631 10 1 -0.000017569 -0.000001422 0.000019860 11 1 -0.000017574 0.000001413 0.000019860 12 1 0.000010702 0.000001015 -0.000012619 13 1 0.000039059 0.000001500 -0.000052787 14 1 0.000039113 -0.000001463 -0.000052847 15 16 -0.000630513 0.000002675 0.001102167 16 8 -0.000052914 -0.000001521 0.000187841 17 8 -0.000838890 -0.000001940 0.000669400 18 1 0.000032310 -0.000000984 -0.000047488 19 1 0.000032242 0.000001010 -0.000047413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102167 RMS 0.000267318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 45 Maximum DWI gradient std dev = 0.004651056 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 8.30207 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815007 -0.743956 -0.852217 2 6 0 0.815155 0.744464 -0.851918 3 6 0 1.905650 1.416556 -0.124528 4 6 0 2.873753 0.728913 0.510729 5 6 0 2.873603 -0.729362 0.510443 6 6 0 1.905362 -1.416558 -0.125086 7 6 0 -0.128322 -1.471077 -1.474803 8 6 0 -0.128039 1.472021 -1.474199 9 1 0 1.891177 2.506728 -0.129274 10 1 0 3.680750 1.228692 1.045029 11 1 0 3.680495 -1.229516 1.044552 12 1 0 1.890662 -2.506725 -0.130256 13 1 0 -0.944618 -1.045908 -2.042383 14 1 0 -0.944427 1.047236 -2.041933 15 16 0 -1.995466 0.000142 0.670717 16 8 0 -3.154538 -0.000141 -0.125234 17 8 0 -1.624164 -0.000984 2.024888 18 1 0 -0.137858 2.552361 -1.477001 19 1 0 -0.138354 -2.551415 -1.478040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473088 2.527222 2.833114 2.438255 1.346710 7 C 1.343945 2.487319 3.781364 4.218382 3.674629 8 C 2.487318 1.343945 2.441430 3.674630 4.218383 9 H 3.499676 2.187604 1.090277 2.129714 3.441900 10 H 3.962747 3.470522 2.134042 1.089266 2.184317 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145682 2.778388 4.226811 4.924259 4.603905 14 H 2.778381 2.145679 3.454820 4.603902 4.924255 15 S 3.282038 3.282076 4.225797 4.926053 4.926023 16 O 4.103541 4.103774 5.254763 6.105428 6.105271 17 O 3.844386 3.844734 4.369096 4.801738 4.801457 18 H 3.487695 2.137161 2.700956 4.042998 4.877350 19 H 2.137161 3.487696 4.664198 4.877350 4.042998 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781364 2.943099 0.000000 9 H 3.923313 4.659588 2.637551 0.000000 10 H 3.393894 5.305406 4.573029 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659588 5.013452 4.305699 13 H 3.454823 1.081322 2.707324 4.931829 6.008324 14 H 4.226805 2.707317 1.081321 3.718741 5.563680 15 S 4.225731 3.202182 3.202246 4.693501 5.819698 16 O 5.254410 3.625324 3.625833 5.634150 7.042777 17 O 4.368500 4.080020 4.080655 4.825625 5.533023 18 H 4.664198 4.023450 1.080388 2.436275 4.763875 19 H 2.700955 1.080389 4.023451 5.614532 5.936383 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563682 3.718741 0.000000 14 H 6.008319 4.931823 2.093144 0.000000 15 S 5.819652 4.693392 3.091830 3.091854 0.000000 16 O 7.042545 5.633563 3.106901 3.107302 1.406052 17 O 5.532609 4.824664 4.253980 4.254391 1.404154 18 H 5.936384 5.614532 3.730691 1.798639 3.818013 19 H 4.763874 2.436273 1.798638 3.730686 3.817914 16 17 18 19 16 O 0.000000 17 O 2.639142 0.000000 18 H 4.176470 4.581692 0.000000 19 H 4.175697 4.580703 5.103776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5718557 0.6080695 0.6029446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9611037248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000360 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116049296779E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239785 -0.000005034 -0.000321254 2 6 0.000239939 0.000005312 -0.000321464 3 6 0.000111084 -0.000008828 -0.000117883 4 6 -0.000039547 0.000005986 0.000083661 5 6 -0.000039610 -0.000005999 0.000083688 6 6 0.000110901 0.000008929 -0.000117772 7 6 0.000360954 0.000009783 -0.000494697 8 6 0.000361512 -0.000009451 -0.000495322 9 1 0.000010193 -0.000000959 -0.000011910 10 1 -0.000016430 -0.000001358 0.000018206 11 1 -0.000016437 0.000001349 0.000018208 12 1 0.000010166 0.000000967 -0.000011896 13 1 0.000037953 0.000001236 -0.000050501 14 1 0.000038010 -0.000001202 -0.000050563 15 16 -0.000611231 0.000002881 0.001062788 16 8 -0.000043251 -0.000001601 0.000174789 17 8 -0.000815991 -0.000002038 0.000641776 18 1 0.000031035 -0.000000870 -0.000044966 19 1 0.000030965 0.000000896 -0.000044888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062788 RMS 0.000257232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004735901 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 8.54628 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820413 -0.743945 -0.859453 2 6 0 0.820565 0.744458 -0.859158 3 6 0 1.908049 1.416553 -0.127253 4 6 0 2.873070 0.728916 0.512676 5 6 0 2.872919 -0.729366 0.512392 6 6 0 1.907756 -1.416552 -0.127808 7 6 0 -0.120254 -1.470978 -1.486083 8 6 0 -0.119959 1.471930 -1.485494 9 1 0 1.893868 2.506722 -0.132480 10 1 0 3.677627 1.228682 1.050646 11 1 0 3.677370 -1.229509 1.050168 12 1 0 1.893346 -2.506717 -0.133458 13 1 0 -0.934909 -1.045370 -2.055663 14 1 0 -0.934703 1.046707 -2.055232 15 16 0 -2.000635 0.000168 0.679635 16 8 0 -3.155427 -0.000170 -0.122492 17 8 0 -1.637952 -0.001020 2.036168 18 1 0 -0.129597 2.552234 -1.489050 19 1 0 -0.130111 -2.551279 -1.490067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468795 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833104 2.438254 1.346706 7 C 1.343911 2.487234 3.781304 4.218360 3.674639 8 C 2.487233 1.343911 2.441455 3.674639 4.218360 9 H 3.499662 2.187604 1.090274 2.129708 3.441899 10 H 3.962752 3.470537 2.134045 1.089261 2.184313 11 H 3.470537 3.962753 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145444 2.777912 4.226374 4.923937 4.603728 14 H 2.777905 2.145440 3.454726 4.603725 4.923932 15 S 3.298607 3.298639 4.234976 4.930714 4.930691 16 O 4.111400 4.111649 5.257938 6.105553 6.105387 17 O 3.870416 3.870782 4.389080 4.816965 4.816673 18 H 3.487651 2.137200 2.701160 4.043192 4.877475 19 H 2.137200 3.487652 4.664231 4.877474 4.043191 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781305 2.942907 0.000000 9 H 3.923301 4.659509 2.637601 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305689 2.458191 12 H 1.090275 2.637600 4.659509 5.013439 4.305689 13 H 3.454728 1.081307 2.706664 4.931325 6.007990 14 H 4.226367 2.706657 1.081307 3.718794 5.563558 15 S 4.234924 3.223420 3.223477 4.702074 5.821473 16 O 5.257565 3.637984 3.638532 5.637374 7.041090 17 O 4.388459 4.107364 4.108039 4.844126 5.544258 18 H 4.664230 4.023223 1.080353 2.436547 4.764115 19 H 2.701159 1.080354 4.023224 5.614527 5.936514 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718794 0.000000 14 H 6.007985 4.931318 2.092076 0.000000 15 S 5.821438 4.701986 3.116212 3.116240 0.000000 16 O 7.040846 5.636754 3.124147 3.124587 1.406041 17 O 5.543828 4.843125 4.281124 4.281570 1.404180 18 H 5.936514 5.614526 3.729923 1.798713 3.836277 19 H 4.764114 2.436545 1.798711 3.729917 3.836190 16 17 18 19 16 O 0.000000 17 O 2.638663 0.000000 18 H 4.187827 4.606670 0.000000 19 H 4.186999 4.605621 5.103513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5623598 0.6064693 0.5999605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6683723472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000363 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117190477719E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230567 -0.000005009 -0.000306967 2 6 0.000230725 0.000005281 -0.000307193 3 6 0.000106962 -0.000008536 -0.000113347 4 6 -0.000035319 0.000005667 0.000075197 5 6 -0.000035381 -0.000005674 0.000075229 6 6 0.000106771 0.000008633 -0.000113224 7 6 0.000347822 0.000009192 -0.000472045 8 6 0.000348406 -0.000008879 -0.000472692 9 1 0.000009726 -0.000000919 -0.000011295 10 1 -0.000015435 -0.000001298 0.000016756 11 1 -0.000015441 0.000001291 0.000016757 12 1 0.000009700 0.000000927 -0.000011280 13 1 0.000036904 0.000001021 -0.000048350 14 1 0.000036963 -0.000000987 -0.000048414 15 16 -0.000592999 0.000003100 0.001026361 16 8 -0.000034617 -0.000001685 0.000163653 17 8 -0.000794983 -0.000002147 0.000616143 18 1 0.000029851 -0.000000778 -0.000042685 19 1 0.000029780 0.000000801 -0.000042604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026361 RMS 0.000247988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004841400 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 8.79048 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825821 -0.743934 -0.866636 2 6 0 0.825978 0.744452 -0.866346 3 6 0 1.910456 1.416548 -0.129975 4 6 0 2.872446 0.728919 0.514504 5 6 0 2.872293 -0.729369 0.514220 6 6 0 1.910159 -1.416544 -0.130528 7 6 0 -0.112182 -1.470888 -1.497271 8 6 0 -0.111873 1.471848 -1.496698 9 1 0 1.896546 2.506715 -0.135644 10 1 0 3.674593 1.228673 1.056060 11 1 0 3.674334 -1.229503 1.055583 12 1 0 1.896017 -2.506707 -0.136617 13 1 0 -0.925143 -1.044878 -2.068941 14 1 0 -0.924922 1.046224 -2.068530 15 16 0 -2.005836 0.000197 0.688580 16 8 0 -3.156216 -0.000201 -0.119844 17 8 0 -1.651903 -0.001060 2.047451 18 1 0 -0.121341 2.552118 -1.500941 19 1 0 -0.121875 -2.551155 -1.501934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527208 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468810 2.874982 2.438253 1.458288 0.000000 6 C 1.473109 2.527209 2.833092 2.438252 1.346704 7 C 1.343879 2.487155 3.781249 4.218340 3.674648 8 C 2.487154 1.343879 2.441476 3.674648 4.218340 9 H 3.499646 2.187604 1.090271 2.129702 3.441896 10 H 3.962757 3.470552 2.134047 1.089255 2.184309 11 H 3.470552 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145223 2.777474 4.225970 4.923639 4.603562 14 H 2.777466 2.145218 3.454635 4.603559 4.923634 15 S 3.315224 3.315250 4.244223 4.935481 4.935465 16 O 4.119158 4.119423 5.261031 6.105635 6.105461 17 O 3.896522 3.896908 4.409217 4.832445 4.832140 18 H 3.487609 2.137236 2.701345 4.043369 4.877589 19 H 2.137237 3.487610 4.664258 4.877588 4.043368 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781249 2.942736 0.000000 9 H 3.923286 4.659436 2.637644 0.000000 10 H 3.393875 5.305355 4.573078 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305679 2.458175 12 H 1.090272 2.637643 4.659436 5.013422 4.305679 13 H 3.454637 1.081294 2.706063 4.930860 6.007682 14 H 4.225963 2.706056 1.081293 3.718839 5.563443 15 S 4.244185 3.244682 3.244733 4.710686 5.823356 16 O 5.260637 3.650530 3.651120 5.640504 7.039378 17 O 4.408568 4.134753 4.135474 4.862749 5.555777 18 H 4.664258 4.023018 1.080320 2.436794 4.764334 19 H 2.701344 1.080321 4.023019 5.614519 5.936633 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718839 0.000000 14 H 6.007676 4.930853 2.091102 0.000000 15 S 5.823331 4.710624 3.140701 3.140733 0.000000 16 O 7.039121 5.639851 3.141340 3.141823 1.406031 17 O 5.555329 4.861703 4.308412 4.308898 1.404208 18 H 5.936634 5.614519 3.729222 1.798781 3.854559 19 H 4.764332 2.436792 1.798780 3.729216 3.854485 16 17 18 19 16 O 0.000000 17 O 2.638205 0.000000 18 H 4.199075 4.631676 0.000000 19 H 4.198186 4.630562 5.103273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5530502 0.6048403 0.5969814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3774297139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000366 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118289438980E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222108 -0.000004988 -0.000293935 2 6 0.000222268 0.000005251 -0.000294169 3 6 0.000103271 -0.000008268 -0.000109317 4 6 -0.000031688 0.000005405 0.000067744 5 6 -0.000031750 -0.000005410 0.000067779 6 6 0.000103078 0.000008363 -0.000109181 7 6 0.000335542 0.000008719 -0.000451156 8 6 0.000336155 -0.000008422 -0.000451836 9 1 0.000009322 -0.000000884 -0.000010765 10 1 -0.000014559 -0.000001247 0.000015470 11 1 -0.000014563 0.000001241 0.000015470 12 1 0.000009295 0.000000892 -0.000010752 13 1 0.000035887 0.000000845 -0.000046305 14 1 0.000035948 -0.000000813 -0.000046370 15 16 -0.000575533 0.000003332 0.000992338 16 8 -0.000026778 -0.000001777 0.000154039 17 8 -0.000775426 -0.000002261 0.000592085 18 1 0.000028749 -0.000000706 -0.000040611 19 1 0.000028674 0.000000728 -0.000040528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992338 RMS 0.000239412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004969965 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 9.03469 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831233 -0.743922 -0.873772 2 6 0 0.831394 0.744445 -0.873488 3 6 0 1.912873 1.416541 -0.132700 4 6 0 2.871875 0.728921 0.516221 5 6 0 2.871721 -0.729372 0.515938 6 6 0 1.912572 -1.416536 -0.133249 7 6 0 -0.104108 -1.470806 -1.508368 8 6 0 -0.103784 1.471774 -1.507813 9 1 0 1.899218 2.506707 -0.138776 10 1 0 3.671641 1.228664 1.061289 11 1 0 3.671379 -1.229497 1.060812 12 1 0 1.898681 -2.506696 -0.139745 13 1 0 -0.915332 -1.044425 -2.082203 14 1 0 -0.915095 1.045781 -2.081813 15 16 0 -2.011065 0.000229 0.697548 16 8 0 -3.156909 -0.000235 -0.117280 17 8 0 -1.666014 -0.001104 2.058731 18 1 0 -0.113094 2.552011 -1.512682 19 1 0 -0.113650 -2.551041 -1.513649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833077 2.438249 1.346702 7 C 1.343850 2.487081 3.781197 4.218321 3.674656 8 C 2.487081 1.343851 2.441495 3.674656 4.218322 9 H 3.499628 2.187605 1.090268 2.129696 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145016 2.777067 4.225596 4.923363 4.603407 14 H 2.777059 2.145012 3.454549 4.603403 4.923357 15 S 3.331886 3.331904 4.253533 4.940342 4.940334 16 O 4.126817 4.127100 5.264046 6.105672 6.105488 17 O 3.922703 3.923111 4.429506 4.848166 4.847847 18 H 3.487568 2.137270 2.701516 4.043532 4.877694 19 H 2.137271 3.487570 4.664282 4.877693 4.043531 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781197 2.942579 0.000000 9 H 3.923269 4.659367 2.637682 0.000000 10 H 3.393866 5.305332 4.573098 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458160 12 H 1.090269 2.637681 4.659367 5.013403 4.305669 13 H 3.454551 1.081282 2.705511 4.930430 6.007395 14 H 4.225589 2.705503 1.081281 3.718877 5.563333 15 S 4.253513 3.265960 3.266004 4.719341 5.825332 16 O 5.263629 3.662963 3.663599 5.643548 7.037635 17 O 4.428826 4.162184 4.162952 4.881499 5.567565 18 H 4.664282 4.022829 1.080289 2.437021 4.764535 19 H 2.701515 1.080290 4.022831 5.614510 5.936742 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718877 0.000000 14 H 6.007389 4.930422 2.090207 0.000000 15 S 5.825320 4.719306 3.165272 3.165308 0.000000 16 O 7.037365 5.642857 3.158468 3.158998 1.406024 17 O 5.567096 4.880403 4.335824 4.336352 1.404237 18 H 5.936743 5.614510 3.728578 1.798845 3.872855 19 H 4.764533 2.437018 1.798843 3.728572 3.872797 16 17 18 19 16 O 0.000000 17 O 2.637763 0.000000 18 H 4.210216 4.656711 0.000000 19 H 4.209261 4.655525 5.103052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5439263 0.6031837 0.5940087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0883623241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119349131261E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214258 -0.000004932 -0.000281894 2 6 0.000214425 0.000005190 -0.000282142 3 6 0.000099899 -0.000008025 -0.000105688 4 6 -0.000028535 0.000005174 0.000061121 5 6 -0.000028601 -0.000005174 0.000061165 6 6 0.000099705 0.000008116 -0.000105549 7 6 0.000323886 0.000008324 -0.000431669 8 6 0.000324524 -0.000008046 -0.000432375 9 1 0.000008958 -0.000000854 -0.000010304 10 1 -0.000013782 -0.000001204 0.000014318 11 1 -0.000013787 0.000001198 0.000014321 12 1 0.000008930 0.000000861 -0.000010287 13 1 0.000034891 0.000000703 -0.000044354 14 1 0.000034957 -0.000000673 -0.000044423 15 16 -0.000558597 0.000003582 0.000960215 16 8 -0.000019535 -0.000001877 0.000145602 17 8 -0.000756930 -0.000002385 0.000569253 18 1 0.000027706 -0.000000646 -0.000038698 19 1 0.000027626 0.000000667 -0.000038610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960215 RMS 0.000231353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005118727 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 9.27890 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836648 -0.743909 -0.880865 2 6 0 0.836815 0.744438 -0.880586 3 6 0 1.915302 1.416535 -0.135431 4 6 0 2.871353 0.728923 0.517836 5 6 0 2.871197 -0.729374 0.517553 6 6 0 1.914996 -1.416526 -0.135976 7 6 0 -0.096035 -1.470729 -1.519375 8 6 0 -0.095696 1.471705 -1.518840 9 1 0 1.901887 2.506698 -0.141887 10 1 0 3.668760 1.228655 1.066348 11 1 0 3.668496 -1.229491 1.065870 12 1 0 1.901342 -2.506685 -0.142850 13 1 0 -0.905485 -1.044006 -2.095434 14 1 0 -0.905230 1.045371 -2.095067 15 16 0 -2.016316 0.000265 0.706537 16 8 0 -3.157504 -0.000272 -0.114791 17 8 0 -1.680284 -0.001152 2.070006 18 1 0 -0.104859 2.551913 -1.524282 19 1 0 -0.105439 -2.550934 -1.525220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527188 1.473128 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487012 3.781147 4.218305 3.674663 8 C 2.487011 1.343824 2.441511 3.674664 4.218306 9 H 3.499609 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470581 2.134053 1.089245 2.184299 11 H 3.470581 3.962765 3.393857 2.184299 1.089245 12 H 2.187606 3.499610 3.923251 3.441887 2.129691 13 H 2.144823 2.776688 4.225247 4.923106 4.603262 14 H 2.776680 2.144818 3.454467 4.603258 4.923099 15 S 3.348588 3.348598 4.262904 4.945287 4.945288 16 O 4.134382 4.134685 5.266985 6.105658 6.105463 17 O 3.948958 3.949390 4.449947 4.864118 4.863784 18 H 3.487529 2.137302 2.701674 4.043684 4.877791 19 H 2.137303 3.487531 4.664302 4.877790 4.043682 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781147 2.942435 0.000000 9 H 3.923250 4.659302 2.637716 0.000000 10 H 3.393856 5.305311 4.573117 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090266 2.637715 4.659302 5.013383 4.305658 13 H 3.454469 1.081270 2.705000 4.930029 6.007127 14 H 4.225239 2.704992 1.081270 3.718911 5.563229 15 S 4.262902 3.287246 3.287281 4.728038 5.827391 16 O 5.266543 3.675281 3.675967 5.646510 7.035853 17 O 4.449233 4.189649 4.190470 4.900381 5.579608 18 H 4.664302 4.022654 1.080260 2.437230 4.764722 19 H 2.701673 1.080261 4.022656 5.614500 5.936842 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563233 3.718910 0.000000 14 H 6.007120 4.930020 2.089378 0.000000 15 S 5.827393 4.728033 3.189904 3.189944 0.000000 16 O 7.035568 5.645778 3.175518 3.176098 1.406019 17 O 5.579118 4.899231 4.363341 4.363915 1.404268 18 H 5.936844 5.614500 3.727982 1.798904 3.891159 19 H 4.764719 2.437227 1.798902 3.727975 3.891119 16 17 18 19 16 O 0.000000 17 O 2.637332 0.000000 18 H 4.221250 4.681773 0.000000 19 H 4.220223 4.680510 5.102846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5349873 0.6015006 0.5910433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8012512811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120371812737E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206835 -0.000004887 -0.000270617 2 6 0.000207006 0.000005140 -0.000270880 3 6 0.000096782 -0.000007806 -0.000102368 4 6 -0.000025793 0.000004983 0.000055175 5 6 -0.000025853 -0.000004979 0.000055221 6 6 0.000096580 0.000007893 -0.000102215 7 6 0.000312692 0.000007999 -0.000413267 8 6 0.000313361 -0.000007737 -0.000414003 9 1 0.000008631 -0.000000828 -0.000009895 10 1 -0.000013086 -0.000001163 0.000013273 11 1 -0.000013091 0.000001157 0.000013274 12 1 0.000008601 0.000000835 -0.000009877 13 1 0.000033902 0.000000585 -0.000042475 14 1 0.000033969 -0.000000555 -0.000042545 15 16 -0.000541981 0.000003848 0.000929545 16 8 -0.000012720 -0.000001982 0.000138051 17 8 -0.000739167 -0.000002523 0.000547343 18 1 0.000026708 -0.000000601 -0.000036917 19 1 0.000026624 0.000000620 -0.000036825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929545 RMS 0.000223681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291596 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 9.52311 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842068 -0.743895 -0.887916 2 6 0 0.842240 0.744430 -0.887644 3 6 0 1.917744 1.416527 -0.138171 4 6 0 2.870876 0.728925 0.519354 5 6 0 2.870717 -0.729376 0.519073 6 6 0 1.917432 -1.416516 -0.138713 7 6 0 -0.087967 -1.470657 -1.530292 8 6 0 -0.087612 1.471642 -1.529777 9 1 0 1.904558 2.506688 -0.144985 10 1 0 3.665944 1.228647 1.071248 11 1 0 3.665678 -1.229485 1.070771 12 1 0 1.904004 -2.506673 -0.145942 13 1 0 -0.895613 -1.043615 -2.108623 14 1 0 -0.895338 1.044989 -2.108281 15 16 0 -2.021585 0.000306 0.715544 16 8 0 -3.158000 -0.000313 -0.112372 17 8 0 -1.694711 -0.001204 2.081272 18 1 0 -0.096639 2.551820 -1.535745 19 1 0 -0.097245 -2.550833 -1.536653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527176 1.473137 0.000000 4 C 2.875008 2.468855 1.346699 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833043 2.438242 1.346698 7 C 1.343799 2.486945 3.781099 4.218289 3.674671 8 C 2.486944 1.343799 2.441527 3.674672 4.218290 9 H 3.499589 2.187605 1.090262 2.129685 3.441881 10 H 3.962767 3.470595 2.134057 1.089240 2.184293 11 H 3.470595 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776334 4.224921 4.922865 4.603127 14 H 2.776324 2.144638 3.454389 4.603122 4.922858 15 S 3.365327 3.365327 4.272332 4.950307 4.950318 16 O 4.141850 4.142175 5.269846 6.105588 6.105381 17 O 3.975288 3.975746 4.470539 4.880293 4.879942 18 H 3.487490 2.137332 2.701821 4.043825 4.877881 19 H 2.137333 3.487492 4.664319 4.877880 4.043824 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781100 2.942299 0.000000 9 H 3.923231 4.659240 2.637748 0.000000 10 H 3.393846 5.305291 4.573135 2.493009 0.000000 11 H 2.134056 4.573133 5.305292 4.305647 2.458132 12 H 1.090263 2.637746 4.659240 5.013361 4.305647 13 H 3.454392 1.081260 2.704523 4.929654 6.006876 14 H 4.224912 2.704514 1.081259 3.718940 5.563132 15 S 4.272351 3.308533 3.308557 4.736778 5.829523 16 O 5.269376 3.687480 3.688221 5.649391 7.034025 17 O 4.469789 4.217145 4.218023 4.919399 5.591897 18 H 4.664319 4.022490 1.080232 2.437425 4.764896 19 H 2.701820 1.080234 4.022492 5.614488 5.936936 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718940 0.000000 14 H 6.006869 4.929645 2.088605 0.000000 15 S 5.829540 4.736807 3.214577 3.214620 0.000000 16 O 7.033724 5.648615 3.192475 3.193110 1.406017 17 O 5.591383 4.918191 4.390945 4.391568 1.404301 18 H 5.936937 5.614487 3.727426 1.798960 3.909468 19 H 4.764893 2.437422 1.798957 3.727419 3.909448 16 17 18 19 16 O 0.000000 17 O 2.636908 0.000000 18 H 4.232175 4.706865 0.000000 19 H 4.231070 4.705516 5.102653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5262325 0.5997919 0.5880865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5161735818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000372 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121359152945E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199722 -0.000004833 -0.000259910 2 6 0.000199905 0.000005082 -0.000260184 3 6 0.000093828 -0.000007603 -0.000099254 4 6 -0.000023370 0.000004836 0.000049761 5 6 -0.000023435 -0.000004831 0.000049815 6 6 0.000093626 0.000007688 -0.000099090 7 6 0.000301801 0.000007719 -0.000395687 8 6 0.000302500 -0.000007471 -0.000396458 9 1 0.000008333 -0.000000805 -0.000009531 10 1 -0.000012448 -0.000001128 0.000012306 11 1 -0.000012453 0.000001123 0.000012309 12 1 0.000008303 0.000000811 -0.000009510 13 1 0.000032909 0.000000488 -0.000040657 14 1 0.000032983 -0.000000461 -0.000040732 15 16 -0.000525522 0.000004127 0.000899940 16 8 -0.000006191 -0.000002094 0.000131155 17 8 -0.000721867 -0.000002666 0.000526091 18 1 0.000025731 -0.000000564 -0.000035230 19 1 0.000025644 0.000000582 -0.000035133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899940 RMS 0.000216287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491733 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 9.76731 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847491 -0.743881 -0.894929 2 6 0 0.847670 0.744421 -0.894664 3 6 0 1.920198 1.416519 -0.140924 4 6 0 2.870439 0.728926 0.520781 5 6 0 2.870278 -0.729377 0.520501 6 6 0 1.919881 -1.416506 -0.141461 7 6 0 -0.079908 -1.470589 -1.541119 8 6 0 -0.079534 1.471581 -1.540627 9 1 0 1.907234 2.506678 -0.148078 10 1 0 3.663188 1.228639 1.075998 11 1 0 3.662920 -1.229480 1.075521 12 1 0 1.906670 -2.506660 -0.149027 13 1 0 -0.885725 -1.043248 -2.121758 14 1 0 -0.885428 1.044631 -2.121443 15 16 0 -2.026867 0.000350 0.724569 16 8 0 -3.158393 -0.000358 -0.110017 17 8 0 -1.709298 -0.001262 2.092527 18 1 0 -0.088437 2.551731 -1.547077 19 1 0 -0.089070 -2.550737 -1.547952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488302 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875015 2.468870 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473146 2.527164 2.833025 2.438238 1.346697 7 C 1.343776 2.486881 3.781053 4.218275 3.674679 8 C 2.486880 1.343777 2.441542 3.674680 4.218276 9 H 3.499568 2.187605 1.090259 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184288 11 H 3.470609 3.962771 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129681 13 H 2.144473 2.776000 4.224614 4.922639 4.602999 14 H 2.775990 2.144468 3.454316 4.602994 4.922632 15 S 3.382098 3.382088 4.281815 4.955396 4.955419 16 O 4.149219 4.149567 5.272627 6.105454 6.105235 17 O 4.001693 4.002179 4.491286 4.896687 4.896319 18 H 3.487451 2.137360 2.701960 4.043958 4.877965 19 H 2.137361 3.487454 4.664333 4.877964 4.043957 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781054 2.942170 0.000000 9 H 3.923210 4.659179 2.637777 0.000000 10 H 3.393836 5.305272 4.573152 2.493015 0.000000 11 H 2.134060 4.573151 5.305273 4.305636 2.458119 12 H 1.090260 2.637775 4.659180 5.013338 4.305636 13 H 3.454319 1.081250 2.704075 4.929301 6.006640 14 H 4.224604 2.704065 1.081249 3.718967 5.563039 15 S 4.281858 3.329813 3.329825 4.745561 5.831717 16 O 5.272127 3.699554 3.700354 5.652191 7.032144 17 O 4.490496 4.244669 4.245610 4.938560 5.604427 18 H 4.664333 4.022334 1.080206 2.437608 4.765059 19 H 2.701958 1.080208 4.022335 5.614474 5.937023 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563043 3.718966 0.000000 14 H 6.006633 4.929291 2.087879 0.000000 15 S 5.831752 4.745628 3.239272 3.239319 0.000000 16 O 7.031825 5.651366 3.209321 3.210016 1.406018 17 O 5.603887 4.937288 4.418620 4.419298 1.404337 18 H 5.937024 5.614474 3.726902 1.799012 3.927777 19 H 4.765056 2.437604 1.799009 3.726895 3.927780 16 17 18 19 16 O 0.000000 17 O 2.636490 0.000000 18 H 4.242986 4.731985 0.000000 19 H 4.241796 4.730544 5.102468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176611 0.5980586 0.5851393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2332026873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000373 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122312331870E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192800 -0.000004767 -0.000249592 2 6 0.000192985 0.000005010 -0.000249886 3 6 0.000091002 -0.000007408 -0.000096310 4 6 -0.000021191 0.000004675 0.000044777 5 6 -0.000021255 -0.000004666 0.000044834 6 6 0.000090787 0.000007491 -0.000096134 7 6 0.000291076 0.000007477 -0.000378716 8 6 0.000291811 -0.000007245 -0.000379520 9 1 0.000008050 -0.000000784 -0.000009191 10 1 -0.000011860 -0.000001094 0.000011409 11 1 -0.000011866 0.000001090 0.000011413 12 1 0.000008019 0.000000790 -0.000009170 13 1 0.000031904 0.000000403 -0.000038879 14 1 0.000031979 -0.000000378 -0.000038956 15 16 -0.000509121 0.000004412 0.000871103 16 8 0.000000200 -0.000002210 0.000124739 17 8 -0.000704807 -0.000002813 0.000505232 18 1 0.000024790 -0.000000532 -0.000033629 19 1 0.000024696 0.000000549 -0.000033527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871103 RMS 0.000209083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717117 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.01152 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852917 -0.743866 -0.901905 2 6 0 0.853103 0.744412 -0.901647 3 6 0 1.922667 1.416511 -0.143693 4 6 0 2.870040 0.728927 0.522119 5 6 0 2.869877 -0.729379 0.521841 6 6 0 1.922343 -1.416495 -0.144224 7 6 0 -0.071861 -1.470523 -1.551855 8 6 0 -0.071467 1.471522 -1.551387 9 1 0 1.909918 2.506668 -0.151171 10 1 0 3.660489 1.228632 1.080605 11 1 0 3.660218 -1.229474 1.080129 12 1 0 1.909343 -2.506647 -0.152112 13 1 0 -0.875829 -1.042901 -2.134827 14 1 0 -0.875510 1.044292 -2.134541 15 16 0 -2.032159 0.000400 0.733611 16 8 0 -3.158678 -0.000407 -0.107728 17 8 0 -1.724046 -0.001324 2.103769 18 1 0 -0.080254 2.551647 -1.558284 19 1 0 -0.080918 -2.550644 -1.559122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473154 2.527150 2.833006 2.438233 1.346697 7 C 1.343755 2.486818 3.781009 4.218261 3.674688 8 C 2.486817 1.343756 2.441557 3.674689 4.218263 9 H 3.499546 2.187605 1.090257 2.129675 3.441869 10 H 3.962771 3.470622 2.134064 1.089230 2.184282 11 H 3.470622 3.962772 3.393827 2.184283 1.089229 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144314 2.775685 4.224323 4.922426 4.602879 14 H 2.775674 2.144308 3.454247 4.602874 4.922418 15 S 3.398899 3.398877 4.291350 4.960549 4.960583 16 O 4.156483 4.156856 5.275322 6.105251 6.105018 17 O 4.028174 4.028691 4.512190 4.913300 4.912911 18 H 3.487413 2.137387 2.702091 4.044084 4.878045 19 H 2.137388 3.487415 4.664345 4.878043 4.044083 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781009 2.942045 0.000000 9 H 3.923189 4.659121 2.637805 0.000000 10 H 3.393826 5.305254 4.573169 2.493020 0.000000 11 H 2.134064 4.573167 5.305255 4.305626 2.458106 12 H 1.090258 2.637803 4.659121 5.013315 4.305625 13 H 3.454250 1.081241 2.703650 4.928967 6.006417 14 H 4.224313 2.703640 1.081240 3.718993 5.562952 15 S 4.291419 3.351080 3.351080 4.754386 5.833970 16 O 5.274791 3.711494 3.712359 5.654907 7.030201 17 O 4.511356 4.272218 4.273227 4.957870 5.617195 18 H 4.664344 4.022183 1.080182 2.437780 4.765214 19 H 2.702089 1.080184 4.022185 5.614460 5.937105 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562956 3.718992 0.000000 14 H 6.006409 4.928956 2.087193 0.000000 15 S 5.834023 4.754496 3.263972 3.264024 0.000000 16 O 7.029862 5.654030 3.226039 3.226799 1.406022 17 O 5.616627 4.956527 4.446353 4.447090 1.404375 18 H 5.937107 5.614459 3.726407 1.799061 3.946084 19 H 4.765211 2.437776 1.799059 3.726399 3.946111 16 17 18 19 16 O 0.000000 17 O 2.636075 0.000000 18 H 4.253679 4.757136 0.000000 19 H 4.252395 4.755594 5.102291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5092723 0.5963017 0.5822027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9524122779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123232132557E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185989 -0.000004679 -0.000239553 2 6 0.000186183 0.000004921 -0.000239861 3 6 0.000088251 -0.000007223 -0.000093466 4 6 -0.000019198 0.000004534 0.000040135 5 6 -0.000019264 -0.000004522 0.000040198 6 6 0.000088026 0.000007300 -0.000093270 7 6 0.000280422 0.000007243 -0.000362172 8 6 0.000281193 -0.000007028 -0.000363016 9 1 0.000007783 -0.000000763 -0.000008877 10 1 -0.000011306 -0.000001065 0.000010561 11 1 -0.000011311 0.000001062 0.000010566 12 1 0.000007750 0.000000769 -0.000008853 13 1 0.000030875 0.000000334 -0.000037134 14 1 0.000030954 -0.000000309 -0.000037212 15 16 -0.000492626 0.000004727 0.000842706 16 8 0.000006473 -0.000002338 0.000118629 17 8 -0.000687798 -0.000002979 0.000484680 18 1 0.000023851 -0.000000508 -0.000032084 19 1 0.000023754 0.000000522 -0.000031976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842706 RMS 0.000201992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961596 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.25573 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858345 -0.743852 -0.908844 2 6 0 0.858538 0.744403 -0.908595 3 6 0 1.925151 1.416503 -0.146479 4 6 0 2.869679 0.728928 0.523371 5 6 0 2.869514 -0.729380 0.523095 6 6 0 1.924820 -1.416484 -0.147004 7 6 0 -0.063830 -1.470458 -1.562497 8 6 0 -0.063413 1.471466 -1.562056 9 1 0 1.912611 2.506657 -0.154270 10 1 0 3.657845 1.228624 1.085074 11 1 0 3.657571 -1.229469 1.084599 12 1 0 1.912026 -2.506634 -0.155201 13 1 0 -0.865936 -1.042570 -2.147819 14 1 0 -0.865592 1.043971 -2.147565 15 16 0 -2.037458 0.000455 0.742671 16 8 0 -3.158849 -0.000461 -0.105503 17 8 0 -1.738959 -0.001393 2.114998 18 1 0 -0.072095 2.551565 -1.569367 19 1 0 -0.072791 -2.550555 -1.570165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488254 0.000000 3 C 2.527134 1.473161 0.000000 4 C 2.875028 2.468898 1.346697 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832987 2.438228 1.346696 7 C 1.343736 2.486757 3.780965 4.218249 3.674697 8 C 2.486756 1.343736 2.441571 3.674698 4.218251 9 H 3.499524 2.187605 1.090254 2.129671 3.441863 10 H 3.962772 3.470634 2.134068 1.089224 2.184277 11 H 3.470634 3.962774 3.393818 2.184278 1.089224 12 H 2.187606 3.499525 3.923168 3.441863 2.129672 13 H 2.144164 2.775385 4.224047 4.922224 4.602766 14 H 2.775373 2.144158 3.454182 4.602760 4.922216 15 S 3.415724 3.415689 4.300936 4.965760 4.965808 16 O 4.163632 4.164033 5.277927 6.104969 6.104721 17 O 4.054732 4.055282 4.533256 4.930131 4.929721 18 H 3.487374 2.137412 2.702215 4.044205 4.878120 19 H 2.137414 3.487376 4.664355 4.878118 4.044203 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780965 2.941924 0.000000 9 H 3.923167 4.659063 2.637832 0.000000 10 H 3.393816 5.305237 4.573186 2.493026 0.000000 11 H 2.134067 4.573184 5.305238 4.305615 2.458093 12 H 1.090255 2.637830 4.659064 5.013291 4.305615 13 H 3.454185 1.081233 2.703246 4.928649 6.006206 14 H 4.224036 2.703235 1.081232 3.719017 5.562870 15 S 4.301033 3.372328 3.372313 4.763256 5.836276 16 O 5.277361 3.723287 3.724223 5.657537 7.028188 17 O 4.532374 4.299788 4.300871 4.977335 5.630203 18 H 4.664354 4.022037 1.080159 2.437945 4.765362 19 H 2.702213 1.080161 4.022039 5.614443 5.937182 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562875 3.719016 0.000000 14 H 6.006198 4.928637 2.086541 0.000000 15 S 5.836350 4.763412 3.288662 3.288718 0.000000 16 O 7.027829 5.656602 3.242607 3.243437 1.406028 17 O 5.629603 4.975914 4.474129 4.474930 1.404416 18 H 5.937184 5.614443 3.725936 1.799108 3.964384 19 H 4.765359 2.437940 1.799105 3.725928 3.964439 16 17 18 19 16 O 0.000000 17 O 2.635661 0.000000 18 H 4.264244 4.782319 0.000000 19 H 4.262859 4.780666 5.102120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5010658 0.5945219 0.5792775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6738723517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124119026666E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179211 -0.000004622 -0.000229697 2 6 0.000179405 0.000004848 -0.000230030 3 6 0.000085550 -0.000007044 -0.000090661 4 6 -0.000017340 0.000004432 0.000035746 5 6 -0.000017415 -0.000004413 0.000035824 6 6 0.000085313 0.000007124 -0.000090460 7 6 0.000269759 0.000007033 -0.000345911 8 6 0.000270581 -0.000006829 -0.000346798 9 1 0.000007526 -0.000000744 -0.000008574 10 1 -0.000010776 -0.000001036 0.000009755 11 1 -0.000010778 0.000001033 0.000009758 12 1 0.000007494 0.000000751 -0.000008551 13 1 0.000029823 0.000000271 -0.000035408 14 1 0.000029904 -0.000000250 -0.000035489 15 16 -0.000476023 0.000005045 0.000814594 16 8 0.000012739 -0.000002469 0.000112712 17 8 -0.000670699 -0.000003146 0.000464236 18 1 0.000022915 -0.000000486 -0.000030579 19 1 0.000022812 0.000000501 -0.000030466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814594 RMS 0.000194965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242936 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.49994 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863773 -0.743836 -0.915745 2 6 0 0.863974 0.744393 -0.915505 3 6 0 1.927651 1.416495 -0.149284 4 6 0 2.869356 0.728929 0.524538 5 6 0 2.869188 -0.729380 0.524263 6 6 0 1.927313 -1.416473 -0.149802 7 6 0 -0.055818 -1.470395 -1.573044 8 6 0 -0.055378 1.471410 -1.572633 9 1 0 1.915317 2.506646 -0.157378 10 1 0 3.655255 1.228617 1.089404 11 1 0 3.654978 -1.229464 1.088931 12 1 0 1.914720 -2.506620 -0.158300 13 1 0 -0.856055 -1.042255 -2.160723 14 1 0 -0.855683 1.043664 -2.160503 15 16 0 -2.042761 0.000515 0.751749 16 8 0 -3.158895 -0.000519 -0.103346 17 8 0 -1.754043 -0.001469 2.126211 18 1 0 -0.063962 2.551485 -1.580328 19 1 0 -0.064695 -2.550468 -1.581083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488229 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346697 0.000000 5 C 2.468912 2.875035 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438223 1.346696 7 C 1.343717 2.486696 3.780922 4.218237 3.674706 8 C 2.486696 1.343718 2.441585 3.674707 4.218239 9 H 3.499501 2.187605 1.090252 2.129667 3.441856 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962774 3.393808 2.184272 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129668 13 H 2.144022 2.775099 4.223784 4.922033 4.602660 14 H 2.775087 2.144015 3.454121 4.602653 4.922024 15 S 3.432570 3.432521 4.310572 4.971027 4.971091 16 O 4.170656 4.171088 5.280434 6.104600 6.104336 17 O 4.081369 4.081956 4.554489 4.947187 4.946753 18 H 3.487335 2.137437 2.702334 4.044320 4.878191 19 H 2.137438 3.487338 4.664362 4.878190 4.044318 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780923 2.941804 0.000000 9 H 3.923145 4.659006 2.637859 0.000000 10 H 3.393806 5.305220 4.573203 2.493032 0.000000 11 H 2.134071 4.573201 5.305222 4.305604 2.458081 12 H 1.090253 2.637856 4.659007 5.013267 4.305604 13 H 3.454124 1.081226 2.702858 4.928346 6.006005 14 H 4.223772 2.702847 1.081224 3.719041 5.562793 15 S 4.310700 3.393550 3.393519 4.772168 5.838633 16 O 5.279829 3.734920 3.735933 5.660073 7.026099 17 O 4.553554 4.327378 4.328542 4.996962 5.643455 18 H 4.664362 4.021895 1.080137 2.438102 4.765503 19 H 2.702332 1.080139 4.021897 5.614426 5.937256 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562797 3.719040 0.000000 14 H 6.005996 4.928333 2.085918 0.000000 15 S 5.838731 4.772376 3.313326 3.313386 0.000000 16 O 7.025717 5.659075 3.259000 3.259908 1.406038 17 O 5.642822 4.995457 4.501935 4.502807 1.404460 18 H 5.937258 5.614426 3.725485 1.799153 3.982672 19 H 4.765500 2.438096 1.799150 3.725476 3.982758 16 17 18 19 16 O 0.000000 17 O 2.635249 0.000000 18 H 4.274671 4.807534 0.000000 19 H 4.273174 4.805759 5.101953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4930416 0.5927199 0.5763647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3976545809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124973251540E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172429 -0.000004516 -0.000219943 2 6 0.000172636 0.000004754 -0.000220272 3 6 0.000082844 -0.000006872 -0.000087885 4 6 -0.000015567 0.000004316 0.000031579 5 6 -0.000015632 -0.000004296 0.000031657 6 6 0.000082608 0.000006945 -0.000087663 7 6 0.000259022 0.000006810 -0.000329827 8 6 0.000259886 -0.000006626 -0.000330771 9 1 0.000007277 -0.000000727 -0.000008290 10 1 -0.000010255 -0.000001010 0.000008973 11 1 -0.000010263 0.000001006 0.000008982 12 1 0.000007242 0.000000730 -0.000008260 13 1 0.000028733 0.000000221 -0.000033692 14 1 0.000028824 -0.000000199 -0.000033783 15 16 -0.000459278 0.000005384 0.000786599 16 8 0.000019043 -0.000002605 0.000106907 17 8 -0.000653409 -0.000003329 0.000443805 18 1 0.000021986 -0.000000467 -0.000029115 19 1 0.000021875 0.000000480 -0.000028998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786599 RMS 0.000187959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553940 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.74414 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869199 -0.743821 -0.922609 2 6 0 0.869409 0.744383 -0.922379 3 6 0 1.930167 1.416486 -0.152111 4 6 0 2.869072 0.728930 0.525618 5 6 0 2.868901 -0.729381 0.525345 6 6 0 1.929821 -1.416462 -0.152622 7 6 0 -0.047833 -1.470332 -1.583491 8 6 0 -0.047366 1.471355 -1.583112 9 1 0 1.918036 2.506636 -0.160500 10 1 0 3.652722 1.228610 1.093596 11 1 0 3.652442 -1.229458 1.093124 12 1 0 1.917427 -2.506607 -0.161410 13 1 0 -0.846196 -1.041952 -2.173525 14 1 0 -0.845793 1.043369 -2.173344 15 16 0 -2.048066 0.000583 0.760845 16 8 0 -3.158807 -0.000584 -0.101263 17 8 0 -1.769305 -0.001552 2.137408 18 1 0 -0.055859 2.551408 -1.591167 19 1 0 -0.056632 -2.550383 -1.591874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527102 1.473175 0.000000 4 C 2.875038 2.468924 1.346697 0.000000 5 C 2.468924 2.875040 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832948 2.438218 1.346696 7 C 1.343700 2.486637 3.780880 4.218225 3.674716 8 C 2.486636 1.343701 2.441600 3.674717 4.218227 9 H 3.499477 2.187605 1.090249 2.129663 3.441850 10 H 3.962772 3.470658 2.134076 1.089214 2.184264 11 H 3.470658 3.962774 3.393798 2.184266 1.089214 12 H 2.187606 3.499478 3.923125 3.441850 2.129664 13 H 2.143888 2.774826 4.223532 4.921850 4.602559 14 H 2.774813 2.143881 3.454063 4.602552 4.921841 15 S 3.449433 3.449368 4.320255 4.976350 4.976431 16 O 4.177540 4.178006 5.282833 6.104137 6.103855 17 O 4.108086 4.108714 4.575896 4.964475 4.964014 18 H 3.487296 2.137460 2.702448 4.044431 4.878260 19 H 2.137462 3.487299 4.664369 4.878258 4.044429 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780880 2.941687 0.000000 9 H 3.923123 4.658950 2.637885 0.000000 10 H 3.393796 5.305204 4.573220 2.493039 0.000000 11 H 2.134075 4.573218 5.305206 4.305594 2.458068 12 H 1.090251 2.637882 4.658951 5.013243 4.305593 13 H 3.454067 1.081219 2.702486 4.928055 6.005814 14 H 4.223520 2.702473 1.081218 3.719065 5.562720 15 S 4.320419 3.414738 3.414690 4.781124 5.841040 16 O 5.282186 3.746375 3.747473 5.662508 7.023926 17 O 4.574903 4.354983 4.356237 5.016760 5.656962 18 H 4.664368 4.021755 1.080116 2.438252 4.765639 19 H 2.702446 1.080119 4.021758 5.614408 5.937326 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562725 3.719063 0.000000 14 H 6.005804 4.928041 2.085321 0.000000 15 S 5.841164 4.781389 3.337948 3.338013 0.000000 16 O 7.023518 5.661441 3.275193 3.276186 1.406050 17 O 5.656291 5.015163 4.529758 4.530709 1.404507 18 H 5.937328 5.614408 3.725051 1.799196 4.000944 19 H 4.765636 2.438247 1.799193 3.725042 4.001065 16 17 18 19 16 O 0.000000 17 O 2.634837 0.000000 18 H 4.284946 4.832781 0.000000 19 H 4.283327 4.830873 5.101791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852002 0.5908962 0.5734651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1238326099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125794879362E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.96D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-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 0.000165579 -0.000004426 -0.000210200 2 6 0.000165799 0.000004660 -0.000210571 3 6 0.000080170 -0.000006692 -0.000085125 4 6 -0.000013841 0.000004206 0.000027583 5 6 -0.000013912 -0.000004183 0.000027669 6 6 0.000079917 0.000006764 -0.000084889 7 6 0.000248188 0.000006592 -0.000313883 8 6 0.000249105 -0.000006423 -0.000314870 9 1 0.000007026 -0.000000708 -0.000008000 10 1 -0.000009743 -0.000000981 0.000008223 11 1 -0.000009749 0.000000979 0.000008229 12 1 0.000006991 0.000000713 -0.000007971 13 1 0.000027616 0.000000173 -0.000031993 14 1 0.000027713 -0.000000153 -0.000032085 15 16 -0.000442370 0.000005731 0.000758589 16 8 0.000025407 -0.000002746 0.000101189 17 8 -0.000635866 -0.000003518 0.000423308 18 1 0.000021043 -0.000000450 -0.000027664 19 1 0.000020929 0.000000460 -0.000027539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758589 RMS 0.000180949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905089 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 10.98835 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874621 -0.743805 -0.929432 2 6 0 0.874840 0.744373 -0.929214 3 6 0 1.932701 1.416478 -0.154960 4 6 0 2.868828 0.728930 0.526609 5 6 0 2.868654 -0.729381 0.526339 6 6 0 1.932346 -1.416451 -0.155464 7 6 0 -0.039877 -1.470270 -1.593835 8 6 0 -0.039381 1.471301 -1.593491 9 1 0 1.920772 2.506625 -0.163639 10 1 0 3.650249 1.228603 1.097647 11 1 0 3.649966 -1.229453 1.097177 12 1 0 1.920148 -2.506593 -0.164536 13 1 0 -0.836369 -1.041660 -2.186216 14 1 0 -0.835932 1.043086 -2.186076 15 16 0 -2.053370 0.000658 0.769961 16 8 0 -3.158574 -0.000655 -0.099258 17 8 0 -1.784752 -0.001644 2.148589 18 1 0 -0.047791 2.551332 -1.601882 19 1 0 -0.048607 -2.550299 -1.602537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875042 2.468936 1.346697 0.000000 5 C 2.468937 2.875044 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832929 2.438213 1.346697 7 C 1.343685 2.486578 3.780838 4.218214 3.674725 8 C 2.486578 1.343685 2.441615 3.674727 4.218216 9 H 3.499453 2.187604 1.090247 2.129660 3.441843 10 H 3.962771 3.470668 2.134080 1.089209 2.184258 11 H 3.470669 3.962773 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129661 13 H 2.143760 2.774564 4.223291 4.921676 4.602464 14 H 2.774550 2.143753 3.454009 4.602456 4.921666 15 S 3.466308 3.466225 4.329986 4.981729 4.981829 16 O 4.184271 4.184773 5.285115 6.103570 6.103269 17 O 4.134886 4.135558 4.597485 4.982004 4.981514 18 H 3.487257 2.137483 2.702558 4.044538 4.878325 19 H 2.137485 3.487260 4.664373 4.878323 4.044536 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941571 0.000000 9 H 3.923101 4.658895 2.637911 0.000000 10 H 3.393786 5.305188 4.573237 2.493045 0.000000 11 H 2.134079 4.573235 5.305191 4.305583 2.458056 12 H 1.090248 2.637908 4.658896 5.013218 4.305583 13 H 3.454013 1.081213 2.702126 4.927776 6.005630 14 H 4.223278 2.702113 1.081212 3.719088 5.562650 15 S 4.330189 3.435886 3.435818 4.790123 5.843500 16 O 5.284421 3.757632 3.758823 5.664835 7.021661 17 O 4.596429 4.382601 4.383954 5.036737 5.670734 18 H 4.664373 4.021618 1.080096 2.438398 4.765771 19 H 2.702556 1.080099 4.021621 5.614389 5.937393 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562656 3.719087 0.000000 14 H 6.005620 4.927761 2.084746 0.000000 15 S 5.843653 4.790453 3.362513 3.362583 0.000000 16 O 7.021226 5.663692 3.291158 3.292244 1.406065 17 O 5.670021 5.035038 4.557587 4.558623 1.404556 18 H 5.937395 5.614388 3.724634 1.799237 4.019194 19 H 4.765766 2.438392 1.799234 3.724623 4.019353 16 17 18 19 16 O 0.000000 17 O 2.634426 0.000000 18 H 4.295054 4.858061 0.000000 19 H 4.293300 4.856005 5.101632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4775423 0.5890513 0.5705794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8524811931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126583877955E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158669 -0.000004320 -0.000200483 2 6 0.000158897 0.000004553 -0.000200874 3 6 0.000077473 -0.000006510 -0.000082337 4 6 -0.000012133 0.000004098 0.000023730 5 6 -0.000012204 -0.000004069 0.000023822 6 6 0.000077207 0.000006579 -0.000082083 7 6 0.000237224 0.000006366 -0.000298001 8 6 0.000238194 -0.000006211 -0.000299041 9 1 0.000006780 -0.000000689 -0.000007717 10 1 -0.000009230 -0.000000953 0.000007490 11 1 -0.000009236 0.000000952 0.000007498 12 1 0.000006743 0.000000694 -0.000007686 13 1 0.000026469 0.000000129 -0.000030301 14 1 0.000026571 -0.000000112 -0.000030398 15 16 -0.000425333 0.000006097 0.000730514 16 8 0.000031846 -0.000002895 0.000095515 17 8 -0.000618013 -0.000003719 0.000402689 18 1 0.000020098 -0.000000433 -0.000026234 19 1 0.000019978 0.000000443 -0.000026103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730514 RMS 0.000173919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302998 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.23256 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880035 -0.743789 -0.936213 2 6 0 0.880266 0.744362 -0.936007 3 6 0 1.935253 1.416470 -0.157835 4 6 0 2.868628 0.728930 0.527509 5 6 0 2.868451 -0.729381 0.527242 6 6 0 1.934890 -1.416440 -0.158329 7 6 0 -0.031957 -1.470210 -1.604069 8 6 0 -0.031429 1.471248 -1.603764 9 1 0 1.923525 2.506614 -0.166796 10 1 0 3.647842 1.228596 1.101553 11 1 0 3.647555 -1.229448 1.101084 12 1 0 1.922886 -2.506580 -0.167679 13 1 0 -0.826585 -1.041379 -2.198781 14 1 0 -0.826111 1.042813 -2.198687 15 16 0 -2.058671 0.000741 0.779097 16 8 0 -3.158182 -0.000733 -0.097339 17 8 0 -1.800395 -0.001745 2.159752 18 1 0 -0.039762 2.551258 -1.612472 19 1 0 -0.040626 -2.550218 -1.613068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488151 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875045 2.468948 1.346698 0.000000 5 C 2.468948 2.875048 2.438209 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438207 1.346697 7 C 1.343670 2.486520 3.780797 4.218203 3.674736 8 C 2.486520 1.343670 2.441629 3.674737 4.218206 9 H 3.499428 2.187604 1.090244 2.129657 3.441836 10 H 3.962770 3.470679 2.134084 1.089204 2.184251 11 H 3.470679 3.962771 3.393779 2.184253 1.089204 12 H 2.187605 3.499430 3.923081 3.441837 2.129658 13 H 2.143639 2.774312 4.223060 4.921509 4.602373 14 H 2.774297 2.143631 3.453958 4.602365 4.921499 15 S 3.483190 3.483088 4.339765 4.987166 4.987288 16 O 4.190828 4.191371 5.287268 6.102891 6.102568 17 O 4.161771 4.162492 4.619265 4.999787 4.999266 18 H 3.487218 2.137505 2.702665 4.044641 4.878388 19 H 2.137507 3.487221 4.664377 4.878385 4.044639 6 7 8 9 10 6 C 0.000000 7 C 2.441627 0.000000 8 C 3.780798 2.941457 0.000000 9 H 3.923080 4.658840 2.637937 0.000000 10 H 3.393776 5.305173 4.573254 2.493052 0.000000 11 H 2.134083 4.573252 5.305176 4.305573 2.458044 12 H 1.090246 2.637933 4.658841 5.013194 4.305573 13 H 3.453963 1.081208 2.701779 4.927507 6.005454 14 H 4.223045 2.701765 1.081206 3.719112 5.562585 15 S 4.340011 3.456984 3.456896 4.799167 5.846015 16 O 5.286523 3.768670 3.769963 5.667042 7.019298 17 O 4.618139 4.410227 4.411689 5.056903 5.684787 18 H 4.664376 4.021484 1.080078 2.438538 4.765898 19 H 2.702662 1.080081 4.021487 5.614370 5.937457 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562590 3.719110 0.000000 14 H 6.005443 4.927491 2.084193 0.000000 15 S 5.846200 4.799567 3.387006 3.387081 0.000000 16 O 7.018833 5.665816 3.306863 3.308052 1.406082 17 O 5.684029 5.055092 4.585406 4.586537 1.404607 18 H 5.937460 5.614369 3.724230 1.799277 4.037417 19 H 4.765893 2.438531 1.799274 3.724219 4.037617 16 17 18 19 16 O 0.000000 17 O 2.634017 0.000000 18 H 4.304977 4.883372 0.000000 19 H 4.303076 4.881155 5.101476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4700693 0.5871856 0.5677083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5836802757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127340162769E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.62D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151677 -0.000004209 -0.000190750 2 6 0.000151918 0.000004443 -0.000191169 3 6 0.000074759 -0.000006320 -0.000079521 4 6 -0.000010415 0.000003984 0.000020000 5 6 -0.000010489 -0.000003951 0.000020102 6 6 0.000074481 0.000006388 -0.000079250 7 6 0.000226130 0.000006131 -0.000282173 8 6 0.000227157 -0.000005991 -0.000283269 9 1 0.000006534 -0.000000670 -0.000007435 10 1 -0.000008713 -0.000000924 0.000006776 11 1 -0.000008718 0.000000924 0.000006784 12 1 0.000006494 0.000000674 -0.000007402 13 1 0.000025290 0.000000091 -0.000028616 14 1 0.000025399 -0.000000074 -0.000028718 15 16 -0.000408201 0.000006475 0.000702333 16 8 0.000038366 -0.000003049 0.000089890 17 8 -0.000599838 -0.000003929 0.000381921 18 1 0.000019147 -0.000000417 -0.000024820 19 1 0.000019020 0.000000425 -0.000024681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702333 RMS 0.000166865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755683 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.47677 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885440 -0.743773 -0.942948 2 6 0 0.885682 0.744351 -0.942756 3 6 0 1.937826 1.416462 -0.160735 4 6 0 2.868476 0.728931 0.528314 5 6 0 2.868296 -0.729381 0.528050 6 6 0 1.937452 -1.416429 -0.161219 7 6 0 -0.024081 -1.470149 -1.614186 8 6 0 -0.023517 1.471195 -1.613925 9 1 0 1.926298 2.506604 -0.169974 10 1 0 3.645507 1.228589 1.105305 11 1 0 3.645217 -1.229442 1.104839 12 1 0 1.925642 -2.506566 -0.170841 13 1 0 -0.816855 -1.041108 -2.211207 14 1 0 -0.816339 1.042550 -2.211164 15 16 0 -2.063968 0.000833 0.788256 16 8 0 -3.157617 -0.000819 -0.095515 17 8 0 -1.816243 -0.001857 2.170896 18 1 0 -0.031777 2.551185 -1.622931 19 1 0 -0.032694 -2.550138 -1.623464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875048 2.468959 1.346699 0.000000 5 C 2.468960 2.875050 2.438204 1.458311 0.000000 6 C 1.473193 2.527052 2.832890 2.438202 1.346698 7 C 1.343656 2.486463 3.780757 4.218192 3.674746 8 C 2.486463 1.343657 2.441644 3.674748 4.218196 9 H 3.499403 2.187603 1.090242 2.129654 3.441830 10 H 3.962767 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962769 3.393769 2.184246 1.089198 12 H 2.187604 3.499405 3.923060 3.441830 2.129656 13 H 2.143524 2.774070 4.222837 4.921349 4.602287 14 H 2.774054 2.143515 3.453910 4.602278 4.921338 15 S 3.500074 3.499951 4.349592 4.992665 4.992810 16 O 4.197193 4.197780 5.289279 6.102089 6.101742 17 O 4.188741 4.189517 4.641246 5.017840 5.017284 18 H 3.487179 2.137526 2.702767 4.044742 4.878448 19 H 2.137528 3.487182 4.664380 4.878445 4.044739 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780758 2.941344 0.000000 9 H 3.923058 4.658786 2.637962 0.000000 10 H 3.393767 5.305158 4.573271 2.493058 0.000000 11 H 2.134087 4.573268 5.305161 4.305563 2.458031 12 H 1.090244 2.637959 4.658787 5.013170 4.305563 13 H 3.453915 1.081204 2.701443 4.927248 6.005285 14 H 4.222821 2.701428 1.081202 3.719135 5.562522 15 S 4.349885 3.478025 3.477913 4.808255 5.848591 16 O 5.288478 3.779463 3.780869 5.669118 7.016830 17 O 4.640043 4.437857 4.439439 5.077269 5.699140 18 H 4.664379 4.021352 1.080060 2.438673 4.766021 19 H 2.702764 1.080063 4.021355 5.614349 5.937518 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562528 3.719133 0.000000 14 H 6.005273 4.927231 2.083658 0.000000 15 S 5.848812 4.808733 3.411409 3.411491 0.000000 16 O 7.016332 5.667801 3.322276 3.323577 1.406101 17 O 5.698332 5.075333 4.613203 4.614438 1.404659 18 H 5.937521 5.614348 3.723840 1.799316 4.055604 19 H 4.766015 2.438666 1.799312 3.723829 4.055850 16 17 18 19 16 O 0.000000 17 O 2.633610 0.000000 18 H 4.314696 4.908714 0.000000 19 H 4.312632 4.906317 5.101324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4627832 0.5852993 0.5648527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3175165679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000377 0.000000 -0.000483 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128063638528E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144603 -0.000004093 -0.000180996 2 6 0.000144857 0.000004323 -0.000181449 3 6 0.000072040 -0.000006121 -0.000076683 4 6 -0.000008675 0.000003868 0.000016389 5 6 -0.000008756 -0.000003831 0.000016497 6 6 0.000071744 0.000006189 -0.000076393 7 6 0.000214918 0.000005885 -0.000266406 8 6 0.000216007 -0.000005758 -0.000267556 9 1 0.000006286 -0.000000648 -0.000007148 10 1 -0.000008188 -0.000000893 0.000006079 11 1 -0.000008192 0.000000894 0.000006090 12 1 0.000006245 0.000000654 -0.000007115 13 1 0.000024084 0.000000053 -0.000026939 14 1 0.000024200 -0.000000040 -0.000027050 15 16 -0.000391020 0.000006866 0.000674035 16 8 0.000044949 -0.000003206 0.000084333 17 8 -0.000581343 -0.000004151 0.000360992 18 1 0.000018187 -0.000000400 -0.000023414 19 1 0.000018054 0.000000409 -0.000023268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674035 RMS 0.000159792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273696 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.72097 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890831 -0.743757 -0.949634 2 6 0 0.891086 0.744341 -0.949457 3 6 0 1.940421 1.416454 -0.163663 4 6 0 2.868378 0.728931 0.529018 5 6 0 2.868194 -0.729380 0.528758 6 6 0 1.940036 -1.416418 -0.164135 7 6 0 -0.016254 -1.470090 -1.624180 8 6 0 -0.015651 1.471143 -1.623967 9 1 0 1.929091 2.506593 -0.173175 10 1 0 3.643254 1.228582 1.108897 11 1 0 3.642959 -1.229437 1.108434 12 1 0 1.928418 -2.506553 -0.174024 13 1 0 -0.807192 -1.040845 -2.223480 14 1 0 -0.806630 1.042295 -2.223493 15 16 0 -2.069261 0.000935 0.797437 16 8 0 -3.156863 -0.000914 -0.093796 17 8 0 -1.832309 -0.001981 2.182019 18 1 0 -0.023842 2.551115 -1.633255 19 1 0 -0.024818 -2.550060 -1.633717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527033 1.473198 0.000000 4 C 2.875050 2.468970 1.346700 0.000000 5 C 2.468970 2.875053 2.438199 1.458311 0.000000 6 C 1.473198 2.527035 2.832871 2.438196 1.346699 7 C 1.343643 2.486407 3.780717 4.218182 3.674756 8 C 2.486407 1.343644 2.441658 3.674758 4.218186 9 H 3.499378 2.187602 1.090240 2.129652 3.441823 10 H 3.962764 3.470697 2.134091 1.089193 2.184238 11 H 3.470697 3.962767 3.393760 2.184240 1.089193 12 H 2.187603 3.499380 3.923038 3.441824 2.129654 13 H 2.143415 2.773837 4.222622 4.921196 4.602204 14 H 2.773819 2.143405 3.453865 4.602195 4.921184 15 S 3.516954 3.516808 4.359467 4.998230 4.998401 16 O 4.203344 4.203980 5.291135 6.101156 6.100783 17 O 4.215800 4.216635 4.663440 5.036180 5.035585 18 H 3.487140 2.137547 2.702866 4.044839 4.878506 19 H 2.137549 3.487144 4.664382 4.878503 4.044836 6 7 8 9 10 6 C 0.000000 7 C 2.441656 0.000000 8 C 3.780718 2.941234 0.000000 9 H 3.923036 4.658733 2.637987 0.000000 10 H 3.393757 5.305143 4.573288 2.493065 0.000000 11 H 2.134090 4.573285 5.305146 4.305553 2.458019 12 H 1.090242 2.637983 4.658734 5.013146 4.305552 13 H 3.453870 1.081200 2.701118 4.926998 6.005123 14 H 4.222606 2.701102 1.081198 3.719159 5.562463 15 S 4.359813 3.498998 3.498860 4.817388 5.851235 16 O 5.290272 3.789984 3.791515 5.671051 7.014251 17 O 4.662152 4.465485 4.467200 5.097844 5.713814 18 H 4.664380 4.021222 1.080042 2.438804 4.766139 19 H 2.702863 1.080046 4.021226 5.614329 5.937577 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562469 3.719157 0.000000 14 H 6.005110 4.926980 2.083141 0.000000 15 S 5.851495 4.817952 3.435705 3.435795 0.000000 16 O 7.013716 5.669633 3.337359 3.338785 1.406122 17 O 5.712950 5.095771 4.640962 4.642312 1.404714 18 H 5.937581 5.614328 3.723463 1.799353 4.073747 19 H 4.766134 2.438796 1.799349 3.723451 4.074044 16 17 18 19 16 O 0.000000 17 O 2.633207 0.000000 18 H 4.324188 4.934082 0.000000 19 H 4.321945 4.931488 5.101175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4556865 0.5833927 0.5620133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0540811374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128754244996E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.33D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.49D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137478 -0.000003954 -0.000171257 2 6 0.000137743 0.000004191 -0.000171728 3 6 0.000069288 -0.000005910 -0.000073788 4 6 -0.000006895 0.000003744 0.000012881 5 6 -0.000006975 -0.000003700 0.000012999 6 6 0.000068978 0.000005975 -0.000073477 7 6 0.000203587 0.000005624 -0.000250685 8 6 0.000204744 -0.000005513 -0.000251907 9 1 0.000006041 -0.000000627 -0.000006868 10 1 -0.000007651 -0.000000862 0.000005399 11 1 -0.000007656 0.000000863 0.000005409 12 1 0.000005997 0.000000632 -0.000006829 13 1 0.000022854 0.000000022 -0.000025278 14 1 0.000022977 -0.000000008 -0.000025392 15 16 -0.000373874 0.000007277 0.000645658 16 8 0.000051588 -0.000003373 0.000078857 17 8 -0.000562539 -0.000004385 0.000339908 18 1 0.000017228 -0.000000383 -0.000022027 19 1 0.000017085 0.000000390 -0.000021874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645658 RMS 0.000152708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008868438 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 11.96518 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896204 -0.743740 -0.956265 2 6 0 0.896474 0.744330 -0.956104 3 6 0 1.943039 1.416446 -0.166619 4 6 0 2.868341 0.728931 0.529615 5 6 0 2.868153 -0.729380 0.529359 6 6 0 1.942642 -1.416406 -0.167078 7 6 0 -0.008485 -1.470032 -1.634041 8 6 0 -0.007838 1.471093 -1.633881 9 1 0 1.931907 2.506583 -0.176400 10 1 0 3.641093 1.228575 1.112317 11 1 0 3.640794 -1.229431 1.111857 12 1 0 1.931214 -2.506539 -0.177229 13 1 0 -0.797608 -1.040592 -2.235584 14 1 0 -0.796995 1.042050 -2.235658 15 16 0 -2.074547 0.001049 0.806643 16 8 0 -3.155903 -0.001018 -0.092193 17 8 0 -1.848607 -0.002119 2.193120 18 1 0 -0.015965 2.551046 -1.643437 19 1 0 -0.017007 -2.549984 -1.643820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488070 0.000000 3 C 2.527015 1.473202 0.000000 4 C 2.875052 2.468980 1.346701 0.000000 5 C 2.468980 2.875055 2.438194 1.458311 0.000000 6 C 1.473203 2.527017 2.832852 2.438191 1.346700 7 C 1.343630 2.486352 3.780678 4.218172 3.674767 8 C 2.486351 1.343631 2.441673 3.674769 4.218176 9 H 3.499353 2.187601 1.090237 2.129650 3.441817 10 H 3.962761 3.470705 2.134095 1.089188 2.184231 11 H 3.470705 3.962763 3.393750 2.184233 1.089188 12 H 2.187602 3.499355 3.923017 3.441817 2.129652 13 H 2.143310 2.773612 4.222416 4.921049 4.602126 14 H 2.773593 2.143299 3.453822 4.602116 4.921036 15 S 3.533825 3.533653 4.369391 5.003868 5.004067 16 O 4.209255 4.209946 5.292821 6.100081 6.099679 17 O 4.242948 4.243850 4.685859 5.054827 5.054189 18 H 3.487101 2.137567 2.702962 4.044932 4.878562 19 H 2.137569 3.487105 4.664383 4.878559 4.044929 6 7 8 9 10 6 C 0.000000 7 C 2.441670 0.000000 8 C 3.780679 2.941125 0.000000 9 H 3.923015 4.658680 2.638011 0.000000 10 H 3.393747 5.305128 4.573305 2.493072 0.000000 11 H 2.134094 4.573301 5.305132 4.305543 2.458006 12 H 1.090240 2.638007 4.658682 5.013122 4.305542 13 H 3.453827 1.081197 2.700804 4.926757 6.004966 14 H 4.222398 2.700786 1.081195 3.719182 5.562406 15 S 4.369796 3.519890 3.519726 4.826566 5.853955 16 O 5.291889 3.800202 3.801872 5.672827 7.011555 17 O 4.684476 4.493103 4.494965 5.118642 5.728835 18 H 4.664381 4.021096 1.080026 2.438930 4.766254 19 H 2.702959 1.080030 4.021100 5.614308 5.937634 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562412 3.719179 0.000000 14 H 6.004953 4.926737 2.082642 0.000000 15 S 5.854260 4.827227 3.459874 3.459973 0.000000 16 O 7.010979 5.671298 3.352073 3.353637 1.406144 17 O 5.727909 5.116416 4.668666 4.670144 1.404769 18 H 5.937637 5.614306 3.723099 1.799390 4.091837 19 H 4.766248 2.438922 1.799385 3.723085 4.092189 16 17 18 19 16 O 0.000000 17 O 2.632808 0.000000 18 H 4.333429 4.959475 0.000000 19 H 4.330987 4.956661 5.101030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4487824 0.5814659 0.5591908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7934764636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129411977764E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.16D-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 0.000130291 -0.000003813 -0.000161506 2 6 0.000130569 0.000004054 -0.000162015 3 6 0.000066538 -0.000005685 -0.000070871 4 6 -0.000005068 0.000003614 0.000009480 5 6 -0.000005150 -0.000003564 0.000009610 6 6 0.000066210 0.000005749 -0.000070541 7 6 0.000192185 0.000005353 -0.000235069 8 6 0.000193416 -0.000005256 -0.000236357 9 1 0.000005794 -0.000000605 -0.000006581 10 1 -0.000007101 -0.000000826 0.000004738 11 1 -0.000007107 0.000000828 0.000004749 12 1 0.000005747 0.000000608 -0.000006539 13 1 0.000021603 -0.000000008 -0.000023632 14 1 0.000021735 0.000000021 -0.000023751 15 16 -0.000356802 0.000007710 0.000617214 16 8 0.000058245 -0.000003549 0.000073533 17 8 -0.000543483 -0.000004635 0.000318683 18 1 0.000016264 -0.000000367 -0.000020655 19 1 0.000016112 0.000000371 -0.000020491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617214 RMS 0.000145630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009555957 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 12.20938 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901556 -0.743724 -0.962835 2 6 0 0.901841 0.744320 -0.962694 3 6 0 1.945683 1.416438 -0.169605 4 6 0 2.868372 0.728931 0.530099 5 6 0 2.868179 -0.729379 0.529848 6 6 0 1.945273 -1.416395 -0.170050 7 6 0 -0.000783 -1.469975 -1.643757 8 6 0 -0.000088 1.471044 -1.643657 9 1 0 1.934749 2.506572 -0.179650 10 1 0 3.639037 1.228569 1.115553 11 1 0 3.638733 -1.229425 1.115098 12 1 0 1.934032 -2.506526 -0.180456 13 1 0 -0.788119 -1.040347 -2.247500 14 1 0 -0.787449 1.041813 -2.247644 15 16 0 -2.079825 0.001177 0.815873 16 8 0 -3.154719 -0.001135 -0.090716 17 8 0 -1.865150 -0.002272 2.204195 18 1 0 -0.008152 2.550979 -1.653468 19 1 0 -0.009267 -2.549910 -1.653763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488043 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875053 2.468990 1.346702 0.000000 5 C 2.468990 2.875057 2.438188 1.458310 0.000000 6 C 1.473207 2.526999 2.832833 2.438185 1.346701 7 C 1.343619 2.486298 3.780640 4.218162 3.674777 8 C 2.486297 1.343620 2.441687 3.674779 4.218167 9 H 3.499327 2.187599 1.090235 2.129648 3.441810 10 H 3.962756 3.470713 2.134098 1.089183 2.184223 11 H 3.470713 3.962760 3.393740 2.184225 1.089182 12 H 2.187600 3.499330 3.922996 3.441811 2.129650 13 H 2.143210 2.773396 4.222217 4.920907 4.602051 14 H 2.773376 2.143199 3.453781 4.602040 4.920894 15 S 3.550678 3.550478 4.379367 5.009586 5.009817 16 O 4.214902 4.215653 5.294322 6.098855 6.098421 17 O 4.270187 4.271162 4.708516 5.073805 5.073118 18 H 3.487063 2.137586 2.703055 4.045023 4.878616 19 H 2.137589 3.487068 4.664383 4.878612 4.045020 6 7 8 9 10 6 C 0.000000 7 C 2.441683 0.000000 8 C 3.780641 2.941019 0.000000 9 H 3.922993 4.658629 2.638034 0.000000 10 H 3.393736 5.305113 4.573321 2.493079 0.000000 11 H 2.134097 4.573317 5.305118 4.305533 2.457994 12 H 1.090238 2.638030 4.658630 5.013098 4.305532 13 H 3.453786 1.081195 2.700500 4.926525 6.004816 14 H 4.222197 2.700481 1.081193 3.719204 5.562351 15 S 4.379837 3.540690 3.540495 4.835791 5.856764 16 O 5.293314 3.810084 3.811907 5.674433 7.008736 17 O 4.707027 4.520703 4.522730 5.139674 5.744231 18 H 4.664382 4.020972 1.080010 2.439052 4.766366 19 H 2.703051 1.080014 4.020977 5.614287 5.937688 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562359 3.719202 0.000000 14 H 6.004802 4.926503 2.082160 0.000000 15 S 5.857118 4.836558 3.483896 3.484006 0.000000 16 O 7.008115 5.672780 3.366374 3.368092 1.406168 17 O 5.743237 5.137279 4.696295 4.697917 1.404825 18 H 5.937692 5.614285 3.722746 1.799425 4.109862 19 H 4.766359 2.439043 1.799420 3.722732 4.110274 16 17 18 19 16 O 0.000000 17 O 2.632415 0.000000 18 H 4.342391 4.984887 0.000000 19 H 4.339728 4.981827 5.100889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4420750 0.5795189 0.5563860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5358144731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130036914493E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123088 -0.000003654 -0.000151809 2 6 0.000123384 0.000003912 -0.000152344 3 6 0.000063782 -0.000005444 -0.000067928 4 6 -0.000003191 0.000003466 0.000006191 5 6 -0.000003271 -0.000003411 0.000006341 6 6 0.000063436 0.000005504 -0.000067569 7 6 0.000180732 0.000005066 -0.000219565 8 6 0.000182044 -0.000004989 -0.000220938 9 1 0.000005549 -0.000000581 -0.000006296 10 1 -0.000006541 -0.000000790 0.000004100 11 1 -0.000006548 0.000000794 0.000004110 12 1 0.000005500 0.000000582 -0.000006249 13 1 0.000020333 -0.000000032 -0.000022004 14 1 0.000020473 0.000000049 -0.000022124 15 16 -0.000339899 0.000008148 0.000588778 16 8 0.000064896 -0.000003726 0.000068398 17 8 -0.000524211 -0.000004892 0.000297336 18 1 0.000015303 -0.000000350 -0.000019302 19 1 0.000015139 0.000000350 -0.000019126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588778 RMS 0.000138580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010354375 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 12.45359 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906881 -0.743707 -0.969339 2 6 0 0.907184 0.744309 -0.969219 3 6 0 1.948356 1.416430 -0.172623 4 6 0 2.868480 0.728932 0.530460 5 6 0 2.868282 -0.729378 0.530215 6 6 0 1.947930 -1.416384 -0.173051 7 6 0 0.006841 -1.469919 -1.653317 8 6 0 0.007592 1.470996 -1.653283 9 1 0 1.937617 2.506562 -0.182927 10 1 0 3.637100 1.228562 1.118593 11 1 0 3.636791 -1.229419 1.118142 12 1 0 1.936876 -2.506512 -0.183706 13 1 0 -0.778741 -1.040110 -2.259209 14 1 0 -0.778008 1.041584 -2.259430 15 16 0 -2.085096 0.001319 0.825129 16 8 0 -3.153292 -0.001263 -0.089380 17 8 0 -1.881956 -0.002443 2.215242 18 1 0 -0.000413 2.550914 -1.663339 19 1 0 -0.001611 -2.549837 -1.663534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488016 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875054 2.468999 1.346703 0.000000 5 C 2.469000 2.875058 2.438183 1.458309 0.000000 6 C 1.473212 2.526980 2.832815 2.438180 1.346702 7 C 1.343608 2.486245 3.780602 4.218152 3.674787 8 C 2.486245 1.343609 2.441700 3.674790 4.218158 9 H 3.499301 2.187597 1.090233 2.129647 3.441803 10 H 3.962752 3.470720 2.134101 1.089177 2.184216 11 H 3.470720 3.962755 3.393730 2.184218 1.089177 12 H 2.187599 3.499304 3.922975 3.441804 2.129649 13 H 2.143115 2.773188 4.222025 4.920771 4.601980 14 H 2.773166 2.143102 3.453742 4.601968 4.920757 15 S 3.567506 3.567276 4.389395 5.015393 5.015660 16 O 4.220255 4.221074 5.295621 6.097469 6.096999 17 O 4.297515 4.298573 4.731426 5.093137 5.092397 18 H 3.487026 2.137606 2.703144 4.045111 4.878668 19 H 2.137609 3.487031 4.664383 4.878664 4.045107 6 7 8 9 10 6 C 0.000000 7 C 2.441697 0.000000 8 C 3.780604 2.940916 0.000000 9 H 3.922972 4.658578 2.638057 0.000000 10 H 3.393726 5.305098 4.573336 2.493086 0.000000 11 H 2.134100 4.573331 5.305104 4.305523 2.457981 12 H 1.090236 2.638051 4.658580 5.013074 4.305522 13 H 3.453748 1.081194 2.700208 4.926300 6.004671 14 H 4.222004 2.700187 1.081191 3.719226 5.562299 15 S 4.389936 3.561381 3.561154 4.845063 5.859674 16 O 5.294528 3.819593 3.821587 5.675852 7.005790 17 O 4.729820 4.548273 4.550484 5.160955 5.760034 18 H 4.664382 4.020853 1.079994 2.439170 4.766473 19 H 2.703140 1.079999 4.020857 5.614266 5.937739 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562307 3.719223 0.000000 14 H 6.004656 4.926277 2.081695 0.000000 15 S 5.860082 4.845948 3.507745 3.507867 0.000000 16 O 7.005119 5.674061 3.380215 3.382104 1.406192 17 O 5.758964 5.158370 4.723827 4.725609 1.404882 18 H 5.937744 5.614264 3.722407 1.799459 4.127809 19 H 4.766465 2.439159 1.799455 3.722391 4.128287 16 17 18 19 16 O 0.000000 17 O 2.632029 0.000000 18 H 4.351046 5.010312 0.000000 19 H 4.348136 5.006977 5.100752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4355693 0.5775517 0.5535997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2812217736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000375 0.000000 -0.000471 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130629231478E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115877 -0.000003491 -0.000142136 2 6 0.000116190 0.000003749 -0.000142718 3 6 0.000061053 -0.000005185 -0.000064999 4 6 -0.000001260 0.000003312 0.000003039 5 6 -0.000001351 -0.000003249 0.000003197 6 6 0.000060678 0.000005247 -0.000064612 7 6 0.000169283 0.000004769 -0.000204256 8 6 0.000170683 -0.000004703 -0.000205706 9 1 0.000005303 -0.000000553 -0.000006004 10 1 -0.000005968 -0.000000750 0.000003484 11 1 -0.000005975 0.000000754 0.000003497 12 1 0.000005250 0.000000556 -0.000005956 13 1 0.000019050 -0.000000057 -0.000020396 14 1 0.000019200 0.000000068 -0.000020528 15 16 -0.000323247 0.000008612 0.000560417 16 8 0.000071504 -0.000003911 0.000063522 17 8 -0.000504775 -0.000005168 0.000275889 18 1 0.000014339 -0.000000330 -0.000017959 19 1 0.000014166 0.000000331 -0.000017775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560417 RMS 0.000131581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011287569 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 12.69779 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912174 -0.743690 -0.975768 2 6 0 0.912498 0.744299 -0.975673 3 6 0 1.951061 1.416423 -0.175673 4 6 0 2.868677 0.728932 0.530690 5 6 0 2.868472 -0.729376 0.530452 6 6 0 1.950617 -1.416373 -0.176082 7 6 0 0.014376 -1.469866 -1.662706 8 6 0 0.015189 1.470951 -1.662747 9 1 0 1.940516 2.506552 -0.186231 10 1 0 3.635299 1.228555 1.121419 11 1 0 3.634983 -1.229413 1.120974 12 1 0 1.939746 -2.506498 -0.186980 13 1 0 -0.769493 -1.039882 -2.270688 14 1 0 -0.768687 1.041364 -2.270996 15 16 0 -2.090357 0.001478 0.834409 16 8 0 -3.151600 -0.001406 -0.088196 17 8 0 -1.899041 -0.002634 2.226255 18 1 0 0.007242 2.550852 -1.673036 19 1 0 0.005951 -2.549767 -1.673120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526960 1.473216 0.000000 4 C 2.875054 2.469008 1.346704 0.000000 5 C 2.469009 2.875059 2.438177 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438174 1.346704 7 C 1.343598 2.486194 3.780566 4.218143 3.674796 8 C 2.486193 1.343599 2.441713 3.674800 4.218149 9 H 3.499276 2.187596 1.090231 2.129646 3.441797 10 H 3.962747 3.470727 2.134104 1.089171 2.184208 11 H 3.470727 3.962751 3.393720 2.184210 1.089171 12 H 2.187597 3.499279 3.922954 3.441797 2.129648 13 H 2.143024 2.772988 4.221841 4.920641 4.601911 14 H 2.772964 2.143010 3.453705 4.601899 4.920625 15 S 3.584300 3.584036 4.399477 5.021300 5.021606 16 O 4.225284 4.226178 5.296701 6.095912 6.095403 17 O 4.324932 4.326083 4.754605 5.112852 5.112052 18 H 3.486989 2.137624 2.703231 4.045196 4.878718 19 H 2.137628 3.486995 4.664383 4.878713 4.045192 6 7 8 9 10 6 C 0.000000 7 C 2.441709 0.000000 8 C 3.780568 2.940816 0.000000 9 H 3.922950 4.658528 2.638077 0.000000 10 H 3.393716 5.305084 4.573351 2.493093 0.000000 11 H 2.134103 4.573346 5.305090 4.305512 2.457968 12 H 1.090234 2.638072 4.658530 5.013050 4.305512 13 H 3.453711 1.081193 2.699926 4.926084 6.004531 14 H 4.221818 2.699904 1.081190 3.719247 5.562249 15 S 4.400098 3.581946 3.581684 4.854383 5.862699 16 O 5.295514 3.828689 3.830875 5.677069 7.002712 17 O 4.752866 4.575800 4.578216 5.182499 5.776280 18 H 4.664381 4.020737 1.079979 2.439282 4.766576 19 H 2.703226 1.079985 4.020742 5.614244 5.937789 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562257 3.719244 0.000000 14 H 6.004515 4.926059 2.081246 0.000000 15 S 5.863168 4.855400 3.531394 3.531532 0.000000 16 O 7.001986 5.675125 3.393544 3.395624 1.406216 17 O 5.775123 5.179702 4.751238 4.753199 1.404939 18 H 5.937794 5.614243 3.722080 1.799493 4.145662 19 H 4.766568 2.439271 1.799488 3.722062 4.146211 16 17 18 19 16 O 0.000000 17 O 2.631652 0.000000 18 H 4.359361 5.035740 0.000000 19 H 4.356175 5.032097 5.100620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4292711 0.5755643 0.5508327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0298380464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131189216817E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.51D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108713 -0.000003308 -0.000132569 2 6 0.000109044 0.000003575 -0.000133195 3 6 0.000058332 -0.000004907 -0.000062052 4 6 0.000000721 0.000003134 0.000000012 5 6 0.000000625 -0.000003064 0.000000185 6 6 0.000057932 0.000004969 -0.000061636 7 6 0.000157861 0.000004454 -0.000189150 8 6 0.000159357 -0.000004402 -0.000190688 9 1 0.000005062 -0.000000526 -0.000005717 10 1 -0.000005385 -0.000000707 0.000002893 11 1 -0.000005391 0.000000712 0.000002907 12 1 0.000005005 0.000000529 -0.000005664 13 1 0.000017760 -0.000000073 -0.000018824 14 1 0.000017921 0.000000084 -0.000018964 15 16 -0.000306936 0.000009096 0.000532220 16 8 0.000078039 -0.000004104 0.000058963 17 8 -0.000485238 -0.000005461 0.000254363 18 1 0.000013382 -0.000000310 -0.000016641 19 1 0.000013197 0.000000310 -0.000016444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532220 RMS 0.000124660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012384466 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 12.94199 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917429 -0.743673 -0.982115 2 6 0 0.917776 0.744289 -0.982047 3 6 0 1.953801 1.416416 -0.178757 4 6 0 2.868973 0.728932 0.530780 5 6 0 2.868761 -0.729374 0.530548 6 6 0 1.953337 -1.416361 -0.179144 7 6 0 0.021809 -1.469813 -1.671907 8 6 0 0.022692 1.470907 -1.672033 9 1 0 1.943448 2.506542 -0.189565 10 1 0 3.633653 1.228549 1.124016 11 1 0 3.633329 -1.229406 1.123578 12 1 0 1.942646 -2.506484 -0.190279 13 1 0 -0.760394 -1.039662 -2.281914 14 1 0 -0.759506 1.041153 -2.282320 15 16 0 -2.095609 0.001657 0.843713 16 8 0 -3.149622 -0.001566 -0.087180 17 8 0 -1.916423 -0.002849 2.237228 18 1 0 0.014802 2.550792 -1.682546 19 1 0 0.013406 -2.549700 -1.682504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487962 0.000000 3 C 2.526942 1.473219 0.000000 4 C 2.875055 2.469017 1.346706 0.000000 5 C 2.469018 2.875059 2.438172 1.458307 0.000000 6 C 1.473220 2.526944 2.832777 2.438168 1.346705 7 C 1.343588 2.486144 3.780530 4.218134 3.674806 8 C 2.486143 1.343589 2.441725 3.674809 4.218141 9 H 3.499250 2.187594 1.090228 2.129645 3.441790 10 H 3.962741 3.470734 2.134107 1.089166 2.184199 11 H 3.470733 3.962746 3.393710 2.184202 1.089165 12 H 2.187595 3.499253 3.922932 3.441791 2.129648 13 H 2.142937 2.772795 4.221663 4.920516 4.601846 14 H 2.772769 2.142922 3.453669 4.601833 4.920499 15 S 3.601050 3.600749 4.409616 5.027318 5.027668 16 O 4.229957 4.230936 5.297545 6.094176 6.093622 17 O 4.352437 4.353692 4.778068 5.132979 5.132112 18 H 3.486953 2.137643 2.703314 4.045278 4.878766 19 H 2.137647 3.486959 4.664382 4.878761 4.045273 6 7 8 9 10 6 C 0.000000 7 C 2.441721 0.000000 8 C 3.780533 2.940721 0.000000 9 H 3.922929 4.658480 2.638097 0.000000 10 H 3.393705 5.305069 4.573365 2.493101 0.000000 11 H 2.134106 4.573359 5.305076 4.305502 2.457956 12 H 1.090232 2.638090 4.658482 5.013025 4.305502 13 H 3.453676 1.081194 2.699655 4.925875 6.004397 14 H 4.221639 2.699631 1.081190 3.719267 5.562201 15 S 4.410326 3.602364 3.602066 4.863753 5.865857 16 O 5.296253 3.837328 3.839729 5.678068 6.999500 17 O 4.776181 4.603267 4.605915 5.204322 5.793006 18 H 4.664380 4.020626 1.079965 2.439390 4.766675 19 H 2.703309 1.079971 4.020632 5.614224 5.937836 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 5.562210 3.719264 0.000000 14 H 6.004380 4.925848 2.080815 0.000000 15 S 5.866394 4.864916 3.554811 3.554968 0.000000 16 O 6.998711 5.675952 3.406305 3.408600 1.406241 17 O 5.791753 5.201287 4.778496 4.780660 1.404996 18 H 5.937842 5.614221 3.721765 1.799526 4.163401 19 H 4.766666 2.439378 1.799520 3.721746 4.164029 16 17 18 19 16 O 0.000000 17 O 2.631284 0.000000 18 H 4.367300 5.061161 0.000000 19 H 4.363805 5.057172 5.100492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4231875 0.5735564 0.5480861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7818242493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131717277272E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.50D-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 0.000101599 -0.000003106 -0.000123128 2 6 0.000101947 0.000003386 -0.000123796 3 6 0.000055666 -0.000004609 -0.000059109 4 6 0.000002739 0.000002961 -0.000002878 5 6 0.000002636 -0.000002883 -0.000002688 6 6 0.000055237 0.000004672 -0.000058662 7 6 0.000146521 0.000004136 -0.000174309 8 6 0.000148123 -0.000004098 -0.000175947 9 1 0.000004824 -0.000000494 -0.000005428 10 1 -0.000004790 -0.000000662 0.000002328 11 1 -0.000004797 0.000000669 0.000002345 12 1 0.000004763 0.000000497 -0.000005373 13 1 0.000016466 -0.000000091 -0.000017279 14 1 0.000016639 0.000000101 -0.000017428 15 16 -0.000291046 0.000009607 0.000504230 16 8 0.000084455 -0.000004308 0.000054791 17 8 -0.000465661 -0.000005774 0.000232830 18 1 0.000012439 -0.000000290 -0.000015353 19 1 0.000012241 0.000000287 -0.000015145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504230 RMS 0.000117842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013670630 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 13.18620 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922641 -0.743656 -0.988369 2 6 0 0.923014 0.744279 -0.988332 3 6 0 1.956581 1.416409 -0.181877 4 6 0 2.869382 0.728933 0.530716 5 6 0 2.869162 -0.729372 0.530494 6 6 0 1.956094 -1.416349 -0.182239 7 6 0 0.029125 -1.469763 -1.680902 8 6 0 0.030088 1.470866 -1.681124 9 1 0 1.946418 2.506532 -0.192929 10 1 0 3.632182 1.228543 1.126362 11 1 0 3.631850 -1.229400 1.125932 12 1 0 1.945579 -2.506469 -0.193603 13 1 0 -0.751468 -1.039451 -2.292856 14 1 0 -0.750487 1.040950 -2.293373 15 16 0 -2.100850 0.001858 0.853038 16 8 0 -3.147335 -0.001745 -0.086346 17 8 0 -1.934121 -0.003092 2.248155 18 1 0 0.022255 2.550735 -1.691853 19 1 0 0.020739 -2.549635 -1.691667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487935 0.000000 3 C 2.526923 1.473223 0.000000 4 C 2.875055 2.469026 1.346707 0.000000 5 C 2.469027 2.875060 2.438166 1.458305 0.000000 6 C 1.473223 2.526926 2.832758 2.438162 1.346706 7 C 1.343579 2.486096 3.780496 4.218125 3.674814 8 C 2.486095 1.343580 2.441737 3.674819 4.218133 9 H 3.499224 2.187591 1.090226 2.129644 3.441783 10 H 3.962735 3.470739 2.134110 1.089160 2.184191 11 H 3.470739 3.962740 3.393700 2.184194 1.089159 12 H 2.187593 3.499228 3.922911 3.441784 2.129647 13 H 2.142853 2.772610 4.221493 4.920396 4.601784 14 H 2.772582 2.142837 3.453635 4.601770 4.920378 15 S 3.617744 3.617401 4.419814 5.033462 5.033861 16 O 4.234239 4.235313 5.298135 6.092252 6.091648 17 O 4.380024 4.381396 4.801832 5.153551 5.152608 18 H 3.486919 2.137661 2.703394 4.045357 4.878813 19 H 2.137665 3.486925 4.664381 4.878807 4.045351 6 7 8 9 10 6 C 0.000000 7 C 2.441732 0.000000 8 C 3.780499 2.940630 0.000000 9 H 3.922907 4.658433 2.638114 0.000000 10 H 3.393694 5.305055 4.573377 2.493108 0.000000 11 H 2.134109 4.573371 5.305063 4.305492 2.457943 12 H 1.090230 2.638107 4.658435 5.013001 4.305491 13 H 3.453643 1.081195 2.699396 4.925675 6.004268 14 H 4.221467 2.699369 1.081191 3.719286 5.562155 15 S 4.420623 3.622612 3.622274 4.873174 5.869167 16 O 5.296724 3.845463 3.848106 5.678832 6.996150 17 O 4.799779 4.630653 4.633563 5.226440 5.810256 18 H 4.664379 4.020520 1.079951 2.439494 4.766771 19 H 2.703388 1.079958 4.020526 5.614203 5.937881 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 H 5.562164 3.719283 0.000000 14 H 6.004249 4.925645 2.080401 0.000000 15 S 5.869781 4.874500 3.577961 3.578142 0.000000 16 O 6.995292 5.676523 3.418435 3.420974 1.406266 17 O 5.808894 5.223136 4.805568 4.807960 1.405053 18 H 5.937888 5.614200 3.721463 1.799558 4.181008 19 H 4.766761 2.439480 1.799552 3.721443 4.181720 16 17 18 19 16 O 0.000000 17 O 2.630928 0.000000 18 H 4.374827 5.086560 0.000000 19 H 4.370983 5.082180 5.100370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173268 0.5715278 0.5453609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5373596287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000372 0.000000 -0.000458 Rot= 1.000000 0.000001 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132213941893E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.71D-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 0.000094587 -0.000002889 -0.000113838 2 6 0.000094958 0.000003183 -0.000114559 3 6 0.000053041 -0.000004291 -0.000056190 4 6 0.000004802 0.000002769 -0.000005620 5 6 0.000004693 -0.000002681 -0.000005412 6 6 0.000052580 0.000004354 -0.000055708 7 6 0.000135302 0.000003802 -0.000159777 8 6 0.000137018 -0.000003779 -0.000161519 9 1 0.000004591 -0.000000462 -0.000005144 10 1 -0.000004186 -0.000000614 0.000001795 11 1 -0.000004194 0.000000621 0.000001812 12 1 0.000004526 0.000000464 -0.000005084 13 1 0.000015174 -0.000000102 -0.000015779 14 1 0.000015359 0.000000111 -0.000015936 15 16 -0.000275670 0.000010146 0.000476550 16 8 0.000090727 -0.000004520 0.000051071 17 8 -0.000446110 -0.000006109 0.000211301 18 1 0.000011508 -0.000000268 -0.000014094 19 1 0.000011295 0.000000264 -0.000013870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476550 RMS 0.000111158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015187480 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 13.43040 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927801 -0.743639 -0.994519 2 6 0 0.928205 0.744269 -0.994517 3 6 0 1.959405 1.416402 -0.185035 4 6 0 2.869920 0.728933 0.530487 5 6 0 2.869692 -0.729370 0.530275 6 6 0 1.958893 -1.416337 -0.185367 7 6 0 0.036308 -1.469715 -1.689668 8 6 0 0.037362 1.470828 -1.690000 9 1 0 1.949430 2.506522 -0.196325 10 1 0 3.630912 1.228537 1.128437 11 1 0 3.630570 -1.229393 1.128016 12 1 0 1.948548 -2.506455 -0.196953 13 1 0 -0.742740 -1.039248 -2.303483 14 1 0 -0.741653 1.040756 -2.304126 15 16 0 -2.106081 0.002085 0.862383 16 8 0 -3.144714 -0.001945 -0.085709 17 8 0 -1.952156 -0.003366 2.259024 18 1 0 0.029585 2.550682 -1.700937 19 1 0 0.027933 -2.549572 -1.700588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526905 1.473227 0.000000 4 C 2.875054 2.469035 1.346708 0.000000 5 C 2.469035 2.875061 2.438161 1.458303 0.000000 6 C 1.473227 2.526908 2.832739 2.438156 1.346708 7 C 1.343570 2.486050 3.780463 4.218116 3.674822 8 C 2.486049 1.343571 2.441747 3.674827 4.218125 9 H 3.499198 2.187589 1.090224 2.129643 3.441776 10 H 3.962729 3.470745 2.134112 1.089153 2.184182 11 H 3.470745 3.962735 3.393689 2.184186 1.089153 12 H 2.187591 3.499202 3.922890 3.441777 2.129647 13 H 2.142774 2.772433 4.221330 4.920281 4.601724 14 H 2.772402 2.142756 3.453603 4.601709 4.920262 15 S 3.634368 3.633980 4.430074 5.039747 5.040202 16 O 4.238092 4.239273 5.298453 6.090132 6.089471 17 O 4.407687 4.409192 4.825917 5.174604 5.173574 18 H 3.486885 2.137679 2.703471 4.045432 4.878857 19 H 2.137683 3.486892 4.664380 4.878851 4.045426 6 7 8 9 10 6 C 0.000000 7 C 2.441742 0.000000 8 C 3.780466 2.940543 0.000000 9 H 3.922886 4.658387 2.638130 0.000000 10 H 3.393683 5.305040 4.573389 2.493115 0.000000 11 H 2.134111 4.573382 5.305049 4.305481 2.457929 12 H 1.090228 2.638122 4.658390 5.012977 4.305481 13 H 3.453611 1.081197 2.699148 4.925482 6.004144 14 H 4.221302 2.699119 1.081193 3.719304 5.562110 15 S 4.430994 3.642662 3.642281 4.882646 5.872653 16 O 5.296908 3.853042 3.855958 5.679344 6.992663 17 O 4.823675 4.657933 4.661139 5.248871 5.828075 18 H 4.664377 4.020418 1.079937 2.439592 4.766862 19 H 2.703465 1.079945 4.020425 5.614182 5.937924 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 5.562120 3.719300 0.000000 14 H 6.004124 4.925450 2.080004 0.000000 15 S 5.873352 4.884156 3.600802 3.601011 0.000000 16 O 6.991726 5.676818 3.429868 3.432681 1.406291 17 O 5.826591 5.245262 4.832412 4.835064 1.405108 18 H 5.937931 5.614180 3.721175 1.799589 4.198455 19 H 4.766851 2.439578 1.799583 3.721152 4.199261 16 17 18 19 16 O 0.000000 17 O 2.630584 0.000000 18 H 4.381899 5.111922 0.000000 19 H 4.377662 5.107098 5.100254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116989 0.5694784 0.5426582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2966503427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132679861904E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087709 -0.000002653 -0.000104734 2 6 0.000088106 0.000002962 -0.000105512 3 6 0.000050479 -0.000003949 -0.000053314 4 6 0.000006901 0.000002555 -0.000008203 5 6 0.000006786 -0.000002457 -0.000007979 6 6 0.000049980 0.000004014 -0.000052792 7 6 0.000124244 0.000003457 -0.000145596 8 6 0.000126084 -0.000003448 -0.000147455 9 1 0.000004364 -0.000000427 -0.000004862 10 1 -0.000003576 -0.000000562 0.000001295 11 1 -0.000003584 0.000000570 0.000001314 12 1 0.000004293 0.000000429 -0.000004797 13 1 0.000013888 -0.000000108 -0.000014321 14 1 0.000014086 0.000000116 -0.000014488 15 16 -0.000260888 0.000010715 0.000449265 16 8 0.000096818 -0.000004745 0.000047871 17 8 -0.000426650 -0.000006467 0.000189807 18 1 0.000010595 -0.000000246 -0.000012869 19 1 0.000010365 0.000000240 -0.000012629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449265 RMS 0.000104637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016980865 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 13.67460 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932903 -0.743622 -1.000551 2 6 0 0.933342 0.744261 -1.000591 3 6 0 1.962280 1.416396 -0.188231 4 6 0 2.870605 0.728934 0.530079 5 6 0 2.870366 -0.729367 0.529878 6 6 0 1.961738 -1.416325 -0.188530 7 6 0 0.043338 -1.469669 -1.698179 8 6 0 0.044496 1.470792 -1.698637 9 1 0 1.952489 2.506512 -0.199754 10 1 0 3.629869 1.228531 1.130214 11 1 0 3.629517 -1.229385 1.129804 12 1 0 1.951559 -2.506440 -0.200329 13 1 0 -0.734240 -1.039053 -2.313756 14 1 0 -0.733032 1.040570 -2.314544 15 16 0 -2.111299 0.002342 0.871743 16 8 0 -3.141734 -0.002170 -0.085287 17 8 0 -1.970549 -0.003677 2.269826 18 1 0 0.036777 2.550631 -1.709776 19 1 0 0.034968 -2.549512 -1.709241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487882 0.000000 3 C 2.526886 1.473230 0.000000 4 C 2.875054 2.469043 1.346710 0.000000 5 C 2.469044 2.875061 2.438155 1.458301 0.000000 6 C 1.473231 2.526889 2.832720 2.438149 1.346709 7 C 1.343561 2.486005 3.780430 4.218108 3.674830 8 C 2.486005 1.343563 2.441757 3.674836 4.218118 9 H 3.499172 2.187586 1.090222 2.129643 3.441770 10 H 3.962723 3.470750 2.134114 1.089147 2.184173 11 H 3.470750 3.962729 3.393678 2.184177 1.089146 12 H 2.187588 3.499177 3.922868 3.441770 2.129646 13 H 2.142698 2.772263 4.221174 4.920171 4.601668 14 H 2.772229 2.142679 3.453572 4.601651 4.920151 15 S 3.650907 3.650468 4.440399 5.046191 5.046708 16 O 4.241478 4.242780 5.298480 6.087809 6.087084 17 O 4.435417 4.437073 4.850340 5.196173 5.195047 18 H 3.486853 2.137696 2.703544 4.045505 4.878900 19 H 2.137702 3.486861 4.664378 4.878893 4.045499 6 7 8 9 10 6 C 0.000000 7 C 2.441751 0.000000 8 C 3.780434 2.940462 0.000000 9 H 3.922864 4.658343 2.638144 0.000000 10 H 3.393671 5.305026 4.573400 2.493122 0.000000 11 H 2.134113 4.573391 5.305036 4.305471 2.457916 12 H 1.090226 2.638135 4.658346 5.012952 4.305470 13 H 3.453581 1.081200 2.698912 4.925297 6.004025 14 H 4.221143 2.698880 1.081195 3.719321 5.562067 15 S 4.441444 3.662483 3.662056 4.892173 5.876339 16 O 5.296784 3.860007 3.863235 5.679587 6.989041 17 O 4.847883 4.685076 4.688621 5.271632 5.846515 18 H 4.664376 4.020322 1.079924 2.439686 4.766949 19 H 2.703538 1.079932 4.020330 5.614162 5.937965 11 12 13 14 15 11 H 0.000000 12 H 2.493123 0.000000 13 H 5.562078 3.719317 0.000000 14 H 6.004004 4.925262 2.079623 0.000000 15 S 5.877135 4.893888 3.623286 3.623529 0.000000 16 O 6.988015 5.676816 3.440527 3.443652 1.406316 17 O 5.844891 5.267677 4.858980 4.861928 1.405163 18 H 5.937973 5.614159 3.720899 1.799620 4.215715 19 H 4.766937 2.439670 1.799613 3.720874 4.216622 16 17 18 19 16 O 0.000000 17 O 2.630254 0.000000 18 H 4.388473 5.137225 0.000000 19 H 4.383790 5.131896 5.100143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063154 0.5674076 0.5399794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0599314846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000368 0.000000 -0.000446 Rot= 1.000000 0.000001 0.000041 0.000000 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) = -0.133115809189E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080987 -0.000002399 -0.000095847 2 6 0.000081408 0.000002727 -0.000096679 3 6 0.000047995 -0.000003587 -0.000050480 4 6 0.000009029 0.000002334 -0.000010631 5 6 0.000008903 -0.000002225 -0.000010383 6 6 0.000047456 0.000003655 -0.000049916 7 6 0.000113394 0.000003105 -0.000131811 8 6 0.000115375 -0.000003107 -0.000133804 9 1 0.000004147 -0.000000390 -0.000004588 10 1 -0.000002958 -0.000000507 0.000000827 11 1 -0.000002968 0.000000517 0.000000848 12 1 0.000004071 0.000000391 -0.000004518 13 1 0.000012612 -0.000000109 -0.000012911 14 1 0.000012826 0.000000116 -0.000013091 15 16 -0.000246784 0.000011327 0.000422459 16 8 0.000102699 -0.000004983 0.000045251 17 8 -0.000407344 -0.000006857 0.000168376 18 1 0.000009700 -0.000000222 -0.000011678 19 1 0.000009454 0.000000215 -0.000011423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422459 RMS 0.000098307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019109385 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 13.91879 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937938 -0.743604 -1.006451 2 6 0 0.938416 0.744252 -1.006538 3 6 0 1.965213 1.416389 -0.191468 4 6 0 2.871457 0.728935 0.529474 5 6 0 2.871206 -0.729364 0.529287 6 6 0 1.964636 -1.416312 -0.191728 7 6 0 0.050193 -1.469625 -1.706407 8 6 0 0.051472 1.470760 -1.707008 9 1 0 1.955603 2.506503 -0.203218 10 1 0 3.629086 1.228525 1.131666 11 1 0 3.628721 -1.229378 1.131269 12 1 0 1.954617 -2.506424 -0.203732 13 1 0 -0.726002 -1.038866 -2.323634 14 1 0 -0.724653 1.040393 -2.324587 15 16 0 -2.116506 0.002634 0.881112 16 8 0 -3.138370 -0.002425 -0.085097 17 8 0 -1.989322 -0.004032 2.280545 18 1 0 0.043811 2.550583 -1.718346 19 1 0 0.041822 -2.549455 -1.717595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487856 0.000000 3 C 2.526868 1.473234 0.000000 4 C 2.875054 2.469051 1.346711 0.000000 5 C 2.469052 2.875062 2.438149 1.458299 0.000000 6 C 1.473234 2.526871 2.832701 2.438142 1.346710 7 C 1.343554 2.485963 3.780400 4.218099 3.674837 8 C 2.485962 1.343556 2.441766 3.674843 4.218111 9 H 3.499146 2.187583 1.090219 2.129642 3.441762 10 H 3.962716 3.470755 2.134116 1.089140 2.184164 11 H 3.470755 3.962723 3.393667 2.184169 1.089140 12 H 2.187585 3.499151 3.922847 3.441763 2.129646 13 H 2.142626 2.772100 4.221024 4.920067 4.601614 14 H 2.772064 2.142604 3.453542 4.601596 4.920045 15 S 3.667342 3.666847 4.450793 5.052815 5.053402 16 O 4.244353 4.245794 5.298198 6.085278 6.084481 17 O 4.463201 4.465030 4.875119 5.218301 5.217063 18 H 3.486822 2.137714 2.703615 4.045575 4.878941 19 H 2.137720 3.486831 4.664377 4.878933 4.045568 6 7 8 9 10 6 C 0.000000 7 C 2.441759 0.000000 8 C 3.780404 2.940385 0.000000 9 H 3.922842 4.658300 2.638155 0.000000 10 H 3.393660 5.305012 4.573409 2.493128 0.000000 11 H 2.134114 4.573400 5.305023 4.305460 2.457903 12 H 1.090225 2.638146 4.658303 5.012927 4.305459 13 H 3.453552 1.081204 2.698687 4.925120 6.003911 14 H 4.220991 2.698653 1.081198 3.719336 5.562025 15 S 4.451978 3.682035 3.681560 4.901755 5.880256 16 O 5.296330 3.866297 3.869879 5.679545 6.985286 17 O 4.872417 4.712045 4.715976 5.294743 5.865632 18 H 4.664374 4.020232 1.079910 2.439775 4.767033 19 H 2.703608 1.079920 4.020240 5.614143 5.938003 11 12 13 14 15 11 H 0.000000 12 H 2.493130 0.000000 13 H 5.562037 3.719332 0.000000 14 H 6.003888 4.925082 2.079259 0.000000 15 S 5.881162 4.903702 3.645356 3.645642 0.000000 16 O 6.984159 5.676496 3.450330 3.453811 1.406340 17 O 5.863849 5.290393 4.885215 4.888502 1.405216 18 H 5.938012 5.614139 3.720636 1.799651 4.232753 19 H 4.767019 2.439757 1.799643 3.720609 4.233771 16 17 18 19 16 O 0.000000 17 O 2.629938 0.000000 18 H 4.394500 5.162443 0.000000 19 H 4.389309 5.156535 5.100038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011899 0.5653151 0.5373259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8274730197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000001 0.000039 0.000000 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) = -0.133522671649E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074456 -0.000002123 -0.000087203 2 6 0.000074901 0.000002472 -0.000088100 3 6 0.000045602 -0.000003203 -0.000047709 4 6 0.000011179 0.000002097 -0.000012894 5 6 0.000011045 -0.000001976 -0.000012623 6 6 0.000045017 0.000003273 -0.000047101 7 6 0.000102788 0.000002741 -0.000118461 8 6 0.000104923 -0.000002758 -0.000120595 9 1 0.000003937 -0.000000350 -0.000004318 10 1 -0.000002339 -0.000000449 0.000000394 11 1 -0.000002350 0.000000460 0.000000418 12 1 0.000003854 0.000000352 -0.000004241 13 1 0.000011351 -0.000000105 -0.000011553 14 1 0.000011583 0.000000112 -0.000011749 15 16 -0.000233450 0.000011984 0.000396213 16 8 0.000108351 -0.000005237 0.000043273 17 8 -0.000388245 -0.000007282 0.000147032 18 1 0.000008829 -0.000000198 -0.000010528 19 1 0.000008566 0.000000190 -0.000010254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396213 RMS 0.000092200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021639766 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 14.16299 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942896 -0.743586 -1.012202 2 6 0 0.943420 0.744245 -1.012342 3 6 0 1.968211 1.416384 -0.194748 4 6 0 2.872499 0.728936 0.528656 5 6 0 2.872234 -0.729360 0.528485 6 6 0 1.967594 -1.416298 -0.194962 7 6 0 0.056849 -1.469584 -1.714315 8 6 0 0.058267 1.470730 -1.715083 9 1 0 1.958779 2.506494 -0.206720 10 1 0 3.628598 1.228519 1.132761 11 1 0 3.628217 -1.229369 1.132380 12 1 0 1.957728 -2.506408 -0.207161 13 1 0 -0.718062 -1.038687 -2.333066 14 1 0 -0.716552 1.040224 -2.334211 15 16 0 -2.121700 0.002967 0.890482 16 8 0 -3.134594 -0.002714 -0.085157 17 8 0 -2.008497 -0.004438 2.291163 18 1 0 0.050667 2.550539 -1.726615 19 1 0 0.048470 -2.549400 -1.725616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875053 2.469060 1.346713 0.000000 5 C 2.469061 2.875062 2.438143 1.458296 0.000000 6 C 1.473237 2.526853 2.832682 2.438136 1.346711 7 C 1.343546 2.485922 3.780370 4.218092 3.674844 8 C 2.485922 1.343548 2.441774 3.674851 4.218104 9 H 3.499120 2.187580 1.090217 2.129642 3.441755 10 H 3.962709 3.470760 2.134118 1.089134 2.184154 11 H 3.470759 3.962717 3.393656 2.184159 1.089133 12 H 2.187582 3.499126 3.922825 3.441756 2.129646 13 H 2.142557 2.771945 4.220881 4.919967 4.601563 14 H 2.771905 2.142533 3.453513 4.601543 4.919943 15 S 3.683652 3.683096 4.461260 5.059641 5.060308 16 O 4.246673 4.248273 5.297591 6.082536 6.081657 17 O 4.491022 4.493049 4.900274 5.241029 5.239664 18 H 3.486792 2.137731 2.703683 4.045642 4.878981 19 H 2.137737 3.486802 4.664375 4.878972 4.045634 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780374 2.940314 0.000000 9 H 3.922820 4.658259 2.638165 0.000000 10 H 3.393647 5.304997 4.573417 2.493135 0.000000 11 H 2.134116 4.573407 5.305010 4.305449 2.457889 12 H 1.090223 2.638155 4.658262 5.012902 4.305448 13 H 3.453524 1.081208 2.698474 4.924950 6.003802 14 H 4.220845 2.698436 1.081203 3.719350 5.561985 15 S 4.462603 3.701277 3.700751 4.911395 5.884437 16 O 5.295527 3.871844 3.875831 5.679204 6.981406 17 O 4.897292 4.738793 4.743169 5.318221 5.885484 18 H 4.664372 4.020146 1.079897 2.439859 4.767112 19 H 2.703675 1.079908 4.020156 5.614124 5.938039 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.561998 3.719345 0.000000 14 H 6.003777 4.924908 2.078912 0.000000 15 S 5.885467 4.913605 3.666947 3.667286 0.000000 16 O 6.980165 5.675836 3.459185 3.463075 1.406364 17 O 5.883518 5.313418 4.911047 4.914725 1.405268 18 H 5.938049 5.614119 3.720386 1.799680 4.249529 19 H 4.767097 2.439840 1.799672 3.720356 4.250668 16 17 18 19 16 O 0.000000 17 O 2.629638 0.000000 18 H 4.399929 5.187544 0.000000 19 H 4.394157 5.180970 5.099939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963382 0.5632004 0.5346996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5995856500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_ircPM6.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 0.000035 0.000000 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) = -0.133901448359E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068133 -0.000001830 -0.000078825 2 6 0.000068622 0.000002201 -0.000079798 3 6 0.000043306 -0.000002800 -0.000045012 4 6 0.000013348 0.000001847 -0.000014994 5 6 0.000013202 -0.000001714 -0.000014699 6 6 0.000042676 0.000002874 -0.000044351 7 6 0.000092466 0.000002374 -0.000105569 8 6 0.000094767 -0.000002399 -0.000107872 9 1 0.000003737 -0.000000309 -0.000004055 10 1 -0.000001719 -0.000000388 -0.000000003 11 1 -0.000001731 0.000000401 0.000000022 12 1 0.000003647 0.000000310 -0.000003972 13 1 0.000010112 -0.000000096 -0.000010250 14 1 0.000010361 0.000000104 -0.000010459 15 16 -0.000220947 0.000012695 0.000370594 16 8 0.000113744 -0.000005510 0.000041991 17 8 -0.000369415 -0.000007749 0.000125802 18 1 0.000007988 -0.000000173 -0.000009423 19 1 0.000007702 0.000000164 -0.000009127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370594 RMS 0.000086345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024647203 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 14.40718 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001495 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.40718 2 -0.01735 -14.16299 3 -0.01731 -13.91879 4 -0.01727 -13.67460 5 -0.01722 -13.43040 6 -0.01717 -13.18620 7 -0.01712 -12.94199 8 -0.01706 -12.69779 9 -0.01701 -12.45359 10 -0.01694 -12.20938 11 -0.01688 -11.96518 12 -0.01681 -11.72097 13 -0.01674 -11.47677 14 -0.01666 -11.23256 15 -0.01658 -10.98835 16 -0.01650 -10.74414 17 -0.01641 -10.49994 18 -0.01632 -10.25573 19 -0.01623 -10.01152 20 -0.01614 -9.76731 21 -0.01604 -9.52311 22 -0.01594 -9.27890 23 -0.01583 -9.03469 24 -0.01572 -8.79048 25 -0.01561 -8.54628 26 -0.01549 -8.30207 27 -0.01536 -8.05786 28 -0.01523 -7.81366 29 -0.01510 -7.56945 30 -0.01496 -7.32525 31 -0.01481 -7.08104 32 -0.01465 -6.83684 33 -0.01448 -6.59263 34 -0.01429 -6.34843 35 -0.01410 -6.10422 36 -0.01389 -5.86001 37 -0.01366 -5.61581 38 -0.01342 -5.37160 39 -0.01316 -5.12740 40 -0.01287 -4.88321 41 -0.01256 -4.63902 42 -0.01222 -4.39485 43 -0.01185 -4.15068 44 -0.01144 -3.90652 45 -0.01100 -3.66237 46 -0.01050 -3.41822 47 -0.00996 -3.17408 48 -0.00937 -2.92993 49 -0.00871 -2.68579 50 -0.00799 -2.44164 51 -0.00721 -2.19749 52 -0.00636 -1.95333 53 -0.00546 -1.70916 54 -0.00451 -1.46499 55 -0.00354 -1.22081 56 -0.00257 -0.97664 57 -0.00165 -0.73247 58 -0.00084 -0.48831 59 -0.00025 -0.24419 60 0.00000 0.00000 61 -0.00028 0.24414 62 -0.00132 0.48826 63 -0.00331 0.73243 64 -0.00635 0.97660 65 -0.01036 1.22079 66 -0.01518 1.46496 67 -0.02057 1.70914 68 -0.02633 1.95331 69 -0.03229 2.19749 70 -0.03831 2.44166 71 -0.04426 2.68584 72 -0.05002 2.93001 73 -0.05551 3.17419 74 -0.06063 3.41835 75 -0.06531 3.66249 76 -0.06948 3.90660 77 -0.07311 4.15064 78 -0.07619 4.39457 79 -0.07874 4.63835 80 -0.08085 4.88203 81 -0.08260 5.12576 82 -0.08409 5.36964 83 -0.08535 5.61359 84 -0.08643 5.85753 85 -0.08737 6.10142 86 -0.08819 6.34527 87 -0.08892 6.58914 88 -0.08960 6.83309 89 -0.09024 7.07713 90 -0.09084 7.32124 91 -0.09143 7.56539 92 -0.09199 7.80957 93 -0.09254 8.05376 94 -0.09308 8.29796 95 -0.09360 8.54216 96 -0.09411 8.78637 97 -0.09460 9.03057 98 -0.09508 9.27478 99 -0.09554 9.51898 100 -0.09599 9.76319 101 -0.09643 10.00739 102 -0.09685 10.25160 103 -0.09727 10.49581 104 -0.09767 10.74001 105 -0.09805 10.98422 106 -0.09843 11.22843 107 -0.09879 11.47263 108 -0.09914 11.71684 109 -0.09948 11.96105 110 -0.09981 12.20525 111 -0.10013 12.44946 112 -0.10044 12.69367 113 -0.10073 12.93787 114 -0.10102 13.18208 115 -0.10129 13.42629 116 -0.10155 13.67050 117 -0.10181 13.91470 118 -0.10205 14.15891 119 -0.10229 14.40312 120 -0.10251 14.64732 121 -0.10273 14.89153 122 -0.10294 15.13574 123 -0.10313 15.37994 124 -0.10332 15.62415 125 -0.10350 15.86836 126 -0.10368 16.11256 127 -0.10384 16.35677 128 -0.10400 16.60098 129 -0.10414 16.84518 130 -0.10428 17.08939 131 -0.10442 17.33360 132 -0.10454 17.57780 133 -0.10466 17.82201 134 -0.10477 18.06622 135 -0.10487 18.31042 136 -0.10497 18.55463 137 -0.10506 18.79884 138 -0.10514 19.04304 139 -0.10522 19.28725 140 -0.10529 19.53146 141 -0.10535 19.77567 142 -0.10541 20.01988 143 -0.10546 20.26409 144 -0.10551 20.50830 145 -0.10554 20.75251 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942896 -0.743586 -1.012202 2 6 0 0.943420 0.744245 -1.012342 3 6 0 1.968211 1.416384 -0.194748 4 6 0 2.872499 0.728936 0.528656 5 6 0 2.872234 -0.729360 0.528485 6 6 0 1.967594 -1.416298 -0.194962 7 6 0 0.056849 -1.469584 -1.714315 8 6 0 0.058267 1.470730 -1.715083 9 1 0 1.958779 2.506494 -0.206720 10 1 0 3.628598 1.228519 1.132761 11 1 0 3.628217 -1.229369 1.132380 12 1 0 1.957728 -2.506408 -0.207161 13 1 0 -0.718062 -1.038687 -2.333066 14 1 0 -0.716552 1.040224 -2.334211 15 16 0 -2.121700 0.002967 0.890482 16 8 0 -3.134594 -0.002714 -0.085157 17 8 0 -2.008497 -0.004438 2.291163 18 1 0 0.050667 2.550539 -1.726615 19 1 0 0.048470 -2.549400 -1.725616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875053 2.469060 1.346713 0.000000 5 C 2.469061 2.875062 2.438143 1.458296 0.000000 6 C 1.473237 2.526853 2.832682 2.438136 1.346711 7 C 1.343546 2.485922 3.780370 4.218092 3.674844 8 C 2.485922 1.343548 2.441774 3.674851 4.218104 9 H 3.499120 2.187580 1.090217 2.129642 3.441755 10 H 3.962709 3.470760 2.134118 1.089134 2.184154 11 H 3.470759 3.962717 3.393656 2.184159 1.089133 12 H 2.187582 3.499126 3.922825 3.441756 2.129646 13 H 2.142557 2.771945 4.220881 4.919967 4.601563 14 H 2.771905 2.142533 3.453513 4.601543 4.919943 15 S 3.683652 3.683096 4.461260 5.059641 5.060308 16 O 4.246673 4.248273 5.297591 6.082536 6.081657 17 O 4.491022 4.493049 4.900274 5.241029 5.239664 18 H 3.486792 2.137731 2.703683 4.045642 4.878981 19 H 2.137737 3.486802 4.664375 4.878972 4.045634 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780374 2.940314 0.000000 9 H 3.922820 4.658259 2.638165 0.000000 10 H 3.393647 5.304997 4.573417 2.493135 0.000000 11 H 2.134116 4.573407 5.305010 4.305449 2.457889 12 H 1.090223 2.638155 4.658262 5.012902 4.305448 13 H 3.453524 1.081208 2.698474 4.924950 6.003802 14 H 4.220845 2.698436 1.081203 3.719350 5.561985 15 S 4.462603 3.701277 3.700751 4.911395 5.884437 16 O 5.295527 3.871844 3.875831 5.679204 6.981406 17 O 4.897292 4.738793 4.743169 5.318221 5.885484 18 H 4.664372 4.020146 1.079897 2.439859 4.767112 19 H 2.703675 1.079908 4.020156 5.614124 5.938039 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.561998 3.719345 0.000000 14 H 6.003777 4.924908 2.078912 0.000000 15 S 5.885467 4.913605 3.666947 3.667286 0.000000 16 O 6.980165 5.675836 3.459185 3.463075 1.406364 17 O 5.883518 5.313418 4.911047 4.914725 1.405268 18 H 5.938049 5.614119 3.720386 1.799680 4.249529 19 H 4.767097 2.439840 1.799672 3.720356 4.250668 16 17 18 19 16 O 0.000000 17 O 2.629638 0.000000 18 H 4.399929 5.187544 0.000000 19 H 4.394157 5.180970 5.099939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963382 0.5632004 0.5346996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35285 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22368 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31588 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946455 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946268 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174413 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132969 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174241 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368989 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369148 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847574 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851652 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851633 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847559 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835995 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836012 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856723 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841589 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841558 Mulliken charges: 1 1 C 0.053545 2 C 0.053732 3 C -0.174413 4 C -0.132969 5 C -0.133103 6 C -0.174241 7 C -0.368989 8 C -0.369148 9 H 0.152426 10 H 0.148348 11 H 0.148367 12 H 0.152441 13 H 0.164005 14 H 0.163988 15 S 1.143277 16 O -0.576386 17 O -0.567732 18 H 0.158411 19 H 0.158442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053545 2 C 0.053732 3 C -0.021988 4 C 0.015379 5 C 0.015265 6 C -0.021800 7 C -0.046543 8 C -0.046749 15 S 1.143277 16 O -0.576386 17 O -0.567732 APT charges: 1 1 C 0.053545 2 C 0.053732 3 C -0.174413 4 C -0.132969 5 C -0.133103 6 C -0.174241 7 C -0.368989 8 C -0.369148 9 H 0.152426 10 H 0.148348 11 H 0.148367 12 H 0.152441 13 H 0.164005 14 H 0.163988 15 S 1.143277 16 O -0.576386 17 O -0.567732 18 H 0.158411 19 H 0.158442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053545 2 C 0.053732 3 C -0.021988 4 C 0.015379 5 C 0.015265 6 C -0.021800 7 C -0.046543 8 C -0.046749 15 S 1.143277 16 O -0.576386 17 O -0.567732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4969 Y= 0.0283 Z= -0.6499 Tot= 2.5802 N-N= 3.205995856500D+02 E-N=-5.697919827481D+02 KE=-3.403481704537D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.148 0.036 70.631 51.861 -0.063 77.929 This type of calculation cannot be archived. "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:11:21 2018.