Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy 3_ex3_endo_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.76678 1.13231 -0.449 S -2.06525 -0.27954 -0.28946 O -1.81687 -1.38195 -1.15904 C 0.76241 0.99843 0.3525 C 0.48963 -0.3354 0.88071 C 1.93538 1.17385 -0.49834 H 2.10913 2.17206 -0.90119 C 2.77841 0.14947 -0.7669 H 3.66139 0.27987 -1.38874 C 2.51578 -1.17061 -0.23122 H 3.22 -1.9657 -0.47667 C 1.42806 -1.4019 0.54129 H 1.2153 -2.39392 0.9386 C -0.12981 2.02156 0.52517 C -0.67847 -0.62112 1.54601 H -0.05889 2.94941 -0.02937 H -0.88688 2.0414 1.30151 H -1.24525 0.12872 2.08545 H -0.90988 -1.6277 1.8708 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 = 200 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 8 0 -1.766783 1.132309 -0.449004 2 16 0 -2.065249 -0.279543 -0.289460 3 8 0 -1.816873 -1.381953 -1.159036 4 6 0 0.762413 0.998429 0.352503 5 6 0 0.489631 -0.335398 0.880706 6 6 0 1.935378 1.173850 -0.498337 7 1 0 2.109134 2.172062 -0.901191 8 6 0 2.778413 0.149469 -0.766902 9 1 0 3.661392 0.279873 -1.388744 10 6 0 2.515775 -1.170607 -0.231222 11 1 0 3.220001 -1.965698 -0.476666 12 6 0 1.428056 -1.401902 0.541285 13 1 0 1.215296 -2.393921 0.938602 14 6 0 -0.129808 2.021560 0.525169 15 6 0 -0.678473 -0.621117 1.546012 16 1 0 -0.058887 2.949411 -0.029373 17 1 0 -0.886880 2.041403 1.301505 18 1 0 -1.245245 0.128716 2.085454 19 1 0 -0.909883 -1.627704 1.870803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.451848 0.000000 3 O 2.613076 1.425889 0.000000 4 C 2.656533 3.168754 3.821477 0.000000 5 C 3.002282 2.810662 3.252043 1.460309 0.000000 6 C 3.702723 4.261572 4.587814 1.459640 2.503952 7 H 4.038353 4.879555 5.301984 2.182389 3.476392 8 C 4.661099 4.886007 4.859596 2.457246 2.861509 9 H 5.574481 5.857968 5.729382 3.457216 3.948295 10 C 4.867356 4.667244 4.435915 2.849514 2.457482 11 H 5.870811 5.550859 5.116296 3.938694 3.457638 12 C 4.196414 3.762048 3.663476 2.498061 1.460575 13 H 4.822089 4.091541 3.823377 3.472269 2.183451 14 C 2.102253 3.115225 4.155314 1.368455 2.462796 15 C 2.870368 2.325678 3.031849 2.474580 1.374312 16 H 2.528806 3.810417 4.809092 2.150975 3.452403 17 H 2.159853 3.050658 4.317235 2.169923 2.778675 18 H 2.775370 2.545447 3.624306 2.791095 2.162548 19 H 3.705867 2.796273 3.172215 3.463868 2.146855 6 7 8 9 10 6 C 0.000000 7 H 1.090371 0.000000 8 C 1.353585 2.134678 0.000000 9 H 2.138023 2.495514 1.087816 0.000000 10 C 2.429957 3.433315 1.448631 2.180869 0.000000 11 H 3.392269 4.305265 2.180176 2.463595 1.090113 12 C 2.823595 3.913799 2.437533 3.397230 1.354030 13 H 3.913094 5.003198 3.438155 4.306867 2.134533 14 C 2.455844 2.658950 3.692143 4.590178 4.214400 15 C 3.772729 4.643426 4.230063 5.315920 3.696447 16 H 2.711021 2.462652 4.053874 4.776484 4.862528 17 H 3.457921 3.720893 4.614336 5.570207 4.923852 18 H 4.229024 4.934285 4.932159 6.013983 4.604400 19 H 4.642956 5.588975 4.870252 5.929591 4.045069 11 12 13 14 15 11 H 0.000000 12 C 2.136623 0.000000 13 H 2.491024 1.089601 0.000000 14 C 5.303124 3.761289 4.634297 0.000000 15 C 4.593171 2.461009 2.664234 2.885636 0.000000 16 H 5.925325 4.633635 5.577788 1.083261 3.951505 17 H 6.007098 4.218200 4.921681 1.084550 2.681833 18 H 5.557828 3.445836 3.705837 2.694726 1.083733 19 H 4.762436 2.698993 2.443864 3.966910 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811432 0.000000 18 H 3.719712 2.097945 0.000000 19 H 5.028404 3.713082 1.800987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575832 0.8108664 0.6889818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0718952060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825561342E-02 A.U. after 22 cycles NFock= 21 Conv=0.10D-07 -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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.645435 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.808461 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.808383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.079198 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856490 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.209111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846395 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058260 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857459 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243054 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101251 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529712 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852584 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826682 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C -0.079198 7 H 0.143510 8 C -0.209111 9 H 0.153605 10 C -0.058260 11 H 0.142541 12 C -0.243054 13 H 0.161786 14 C -0.101251 15 C -0.529712 16 H 0.147416 17 H 0.151096 18 H 0.173318 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C 0.064312 8 C -0.055506 10 C 0.084282 12 C -0.081268 14 C 0.197260 15 C -0.182791 APT charges: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C -0.079198 7 H 0.143510 8 C -0.209111 9 H 0.153605 10 C -0.058260 11 H 0.142541 12 C -0.243054 13 H 0.161786 14 C -0.101251 15 C -0.529712 16 H 0.147416 17 H 0.151096 18 H 0.173318 19 H 0.173603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C 0.064312 8 C -0.055506 10 C 0.084282 12 C -0.081268 14 C 0.197260 15 C -0.182791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410718952060D+02 E-N=-6.107237057937D+02 KE=-3.438876220309D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.506 -5.257 124.264 -19.006 1.583 50.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000017071 0.000056980 0.000015046 2 16 -0.000001070 -0.000057099 0.000011877 3 8 0.000000277 -0.000000099 0.000000076 4 6 0.000052791 -0.000044883 0.000017023 5 6 0.000027115 0.000006952 -0.000033351 6 6 -0.000013873 0.000006267 0.000012875 7 1 0.000000339 -0.000000050 0.000001194 8 6 0.000004361 -0.000015719 0.000002210 9 1 -0.000000830 -0.000000503 -0.000000945 10 6 0.000006686 0.000009739 -0.000010576 11 1 0.000000384 0.000000252 0.000000573 12 6 -0.000012189 0.000002299 0.000006444 13 1 0.000002351 0.000001364 0.000003921 14 6 -0.000077814 0.000018161 -0.000020402 15 6 -0.000033789 0.000012196 -0.000004099 16 1 0.000015264 0.000005840 -0.000010731 17 1 0.000006734 0.000000050 0.000010763 18 1 0.000006560 -0.000001616 0.000004981 19 1 -0.000000367 -0.000000131 -0.000006881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077814 RMS 0.000020548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2659 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 8 0 -1.741130 1.136425 -0.436737 2 16 0 -2.028366 -0.270956 -0.276300 3 8 0 -1.777193 -1.375281 -1.140010 4 6 0 0.805607 1.011673 0.374839 5 6 0 0.531217 -0.326285 0.904030 6 6 0 1.979567 1.183425 -0.479113 7 1 0 2.153278 2.181555 -0.882355 8 6 0 2.820131 0.158953 -0.747981 9 1 0 3.702814 0.287254 -1.370806 10 6 0 2.556800 -1.162582 -0.211515 11 1 0 3.261305 -1.957045 -0.457972 12 6 0 1.470247 -1.393653 0.560387 13 1 0 1.256794 -2.385649 0.957604 14 6 0 -0.071351 2.039772 0.556881 15 6 0 -0.625429 -0.611436 1.579776 16 1 0 0.005822 2.972327 0.011663 17 1 0 -0.847949 2.050590 1.313836 18 1 0 -1.205394 0.140195 2.102397 19 1 0 -0.860261 -1.617231 1.903831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.445325 0.000000 3 O 2.608556 1.424295 0.000000 4 C 2.675834 3.178132 3.829252 0.000000 5 C 3.016742 2.819167 3.256877 1.464740 0.000000 6 C 3.721235 4.268475 4.593148 1.461819 2.507992 7 H 4.056758 4.885515 5.307172 2.182975 3.480160 8 C 4.675192 4.890319 4.862401 2.458894 2.864214 9 H 5.588389 5.861396 5.731296 3.459171 3.950992 10 C 4.879381 4.671503 4.437436 2.852696 2.459028 11 H 5.881697 5.554864 5.117624 3.941740 3.459452 12 C 4.208145 3.768393 3.665726 2.502352 1.462581 13 H 4.830812 4.097161 3.824383 3.476346 2.184105 14 C 2.142772 3.140631 4.177550 1.363519 2.466136 15 C 2.892426 2.351420 3.050779 2.476736 1.369589 16 H 2.573604 3.839235 4.838097 2.148422 3.457340 17 H 2.167481 3.051473 4.315257 2.166867 2.778412 18 H 2.779691 2.550397 3.624476 2.790709 2.160904 19 H 3.719786 2.816008 3.188146 3.467574 2.145311 6 7 8 9 10 6 C 0.000000 7 H 1.090433 0.000000 8 C 1.352176 2.133932 0.000000 9 H 2.137245 2.495600 1.087889 0.000000 10 C 2.430751 3.434546 1.450377 2.181588 0.000000 11 H 3.392027 4.305327 2.180869 2.462738 1.090064 12 C 2.825119 3.915373 2.438155 3.396956 1.352710 13 H 3.914696 5.004847 3.439192 4.306846 2.133718 14 C 2.452117 2.653390 3.687928 4.586024 4.213393 15 C 3.774461 4.645869 4.228928 5.314816 3.693111 16 H 2.708635 2.456859 4.051230 4.773739 4.863617 17 H 3.458539 3.721259 4.613479 5.570108 4.923767 18 H 4.230425 4.935238 4.932530 6.014588 4.604945 19 H 4.646151 5.592408 4.871573 5.930596 4.044466 11 12 13 14 15 11 H 0.000000 12 C 2.135966 0.000000 13 H 2.491108 1.089679 0.000000 14 C 5.301987 3.763635 4.637770 0.000000 15 C 4.590183 2.458226 2.660394 2.895207 0.000000 16 H 5.925997 4.637609 5.582799 1.082994 3.962425 17 H 6.007196 4.219541 4.923115 1.084529 2.684515 18 H 5.559253 3.448121 3.708478 2.698716 1.083716 19 H 4.762446 2.699277 2.442895 3.976221 1.082489 16 17 18 19 16 H 0.000000 17 H 1.809469 0.000000 18 H 3.722792 2.097428 0.000000 19 H 5.039290 3.714991 1.801969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487988 0.8074862 0.6868626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7062395847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.078740 0.017717 0.037950 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553111475779E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001650443 -0.000029612 -0.000829444 2 16 -0.001146931 -0.000625183 -0.001531909 3 8 -0.000206065 -0.000368600 -0.000121326 4 6 0.000514848 -0.000053023 0.000188838 5 6 0.000377952 0.000125862 0.000049452 6 6 0.000101455 0.000096982 0.000058243 7 1 0.000020325 -0.000000762 -0.000009415 8 6 0.000070258 -0.000160597 -0.000077440 9 1 -0.000005189 -0.000016849 -0.000019395 10 6 0.000055890 -0.000005067 -0.000121026 11 1 -0.000004131 -0.000004718 -0.000012271 12 6 -0.000073178 -0.000030575 0.000020853 13 1 0.000000355 -0.000006710 -0.000006541 14 6 0.000808287 0.000863926 0.000959077 15 6 0.000589569 0.000098988 0.001217807 16 1 0.000225072 0.000098992 0.000203778 17 1 0.000154064 0.000060041 -0.000099109 18 1 0.000078719 -0.000055232 0.000000687 19 1 0.000089144 0.000012139 0.000129141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650443 RMS 0.000469089 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 = 0.000002771 at pt 18 Maximum DWI gradient std dev = 0.071791896 at pt 20 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 8 0 -1.757313 1.132610 -0.443989 2 16 0 -2.033530 -0.272243 -0.283582 3 8 0 -1.779141 -1.378697 -1.141249 4 6 0 0.808337 1.015208 0.377561 5 6 0 0.532281 -0.325948 0.907192 6 6 0 1.982694 1.183783 -0.479152 7 1 0 2.156708 2.181731 -0.882834 8 6 0 2.820566 0.158662 -0.749170 9 1 0 3.702483 0.284997 -1.373595 10 6 0 2.556446 -1.163844 -0.212231 11 1 0 3.260614 -1.958145 -0.459957 12 6 0 1.470915 -1.394413 0.559669 13 1 0 1.256605 -2.386429 0.956535 14 6 0 -0.055557 2.048250 0.568392 15 6 0 -0.614138 -0.610147 1.593651 16 1 0 0.030898 2.986240 0.034355 17 1 0 -0.847938 2.052265 1.308197 18 1 0 -1.204703 0.142764 2.101656 19 1 0 -0.850460 -1.614954 1.918964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.440708 0.000000 3 O 2.606398 1.422866 0.000000 4 C 2.696532 3.189177 3.838308 0.000000 5 C 3.032379 2.829173 3.262984 1.468133 0.000000 6 C 3.740522 4.276484 4.599573 1.463383 2.510963 7 H 4.075880 4.892769 5.313598 2.183455 3.483017 8 C 4.690276 4.895376 4.865645 2.460134 2.866117 9 H 5.602856 5.865194 5.733242 3.460612 3.952901 10 C 4.892435 4.676315 4.439205 2.855171 2.460166 11 H 5.893438 5.558897 5.118500 3.944101 3.460775 12 C 4.220738 3.775113 3.668273 2.505683 1.464043 13 H 4.840331 4.102763 3.825176 3.479553 2.184642 14 C 2.181578 3.165900 4.199711 1.360112 2.469241 15 C 2.914794 2.377575 3.070437 2.478727 1.366116 16 H 2.619629 3.870485 4.869390 2.146431 3.461765 17 H 2.177816 3.056588 4.317225 2.164444 2.778796 18 H 2.786661 2.559013 3.627844 2.790339 2.159526 19 H 3.735644 2.837911 3.206738 3.470632 2.144107 6 7 8 9 10 6 C 0.000000 7 H 1.090477 0.000000 8 C 1.351227 2.133397 0.000000 9 H 2.136708 2.495569 1.087955 0.000000 10 C 2.431417 3.435457 1.451580 2.182043 0.000000 11 H 3.391926 4.305346 2.181320 2.462046 1.090017 12 C 2.826334 3.916622 2.438577 3.396738 1.351802 13 H 3.915970 5.006151 3.439898 4.306780 2.133147 14 C 2.449310 2.649149 3.684915 4.582929 4.213012 15 C 3.776007 4.648133 4.228128 5.314042 3.690581 16 H 2.705928 2.451028 4.048624 4.770699 4.864400 17 H 3.458519 3.720925 4.612637 5.569702 4.923910 18 H 4.231287 4.935955 4.932571 6.014822 4.605164 19 H 4.648726 5.595351 4.872482 5.931277 4.043822 11 12 13 14 15 11 H 0.000000 12 C 2.135522 0.000000 13 H 2.491171 1.089738 0.000000 14 C 5.301480 3.765915 4.640991 0.000000 15 C 4.587822 2.455939 2.657211 2.903487 0.000000 16 H 5.926411 4.641090 5.587338 1.082818 3.972590 17 H 6.007492 4.221015 4.924914 1.084064 2.687859 18 H 5.560102 3.449575 3.710277 2.702278 1.083380 19 H 4.762140 2.699093 2.441549 3.984342 1.082273 16 17 18 19 16 H 0.000000 17 H 1.807577 0.000000 18 H 3.726365 2.098345 0.000000 19 H 5.049706 3.717734 1.802343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396519 0.8038444 0.6845281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3118472628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000396 0.000185 0.000269 Rot= 1.000000 -0.000030 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584605911627E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002642900 -0.000393357 -0.001221971 2 16 -0.001765254 -0.000641712 -0.002434601 3 8 -0.000328583 -0.000588974 -0.000203037 4 6 0.000532448 0.000215683 0.000314622 5 6 0.000345842 0.000140201 0.000271582 6 6 0.000308212 0.000087235 0.000050605 7 1 0.000036194 0.000000360 -0.000007427 8 6 0.000083893 -0.000130813 -0.000138046 9 1 -0.000005718 -0.000024860 -0.000028666 10 6 0.000009328 -0.000095713 -0.000142349 11 1 -0.000009040 -0.000011054 -0.000022917 12 6 0.000001427 -0.000061273 -0.000033081 13 1 -0.000003522 -0.000008928 -0.000014155 14 6 0.001661033 0.001150936 0.001441099 15 6 0.001190913 0.000185056 0.001773928 16 1 0.000287220 0.000115069 0.000296961 17 1 0.000111024 0.000058984 -0.000097608 18 1 0.000062295 -0.000021801 0.000004430 19 1 0.000125188 0.000024962 0.000190629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642900 RMS 0.000730763 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 = 0.000001796 at pt 18 Maximum DWI gradient std dev = 0.040467172 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # 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 8 0 -1.773537 1.129204 -0.451108 2 16 0 -2.038862 -0.273682 -0.291018 3 8 0 -1.781153 -1.382375 -1.142561 4 6 0 0.811400 1.018551 0.380336 5 6 0 0.533708 -0.325352 0.910338 6 6 0 1.985966 1.184155 -0.478975 7 1 0 2.160384 2.181891 -0.883102 8 6 0 2.821111 0.158224 -0.750375 9 1 0 3.702159 0.282665 -1.376510 10 6 0 2.556103 -1.165091 -0.213116 11 1 0 3.259641 -1.959437 -0.462288 12 6 0 1.471557 -1.395014 0.559010 13 1 0 1.256210 -2.387099 0.955289 14 6 0 -0.040227 2.056393 0.579875 15 6 0 -0.602967 -0.608484 1.607470 16 1 0 0.056156 2.999916 0.057788 17 1 0 -0.846838 2.054511 1.303626 18 1 0 -1.203127 0.145452 2.101907 19 1 0 -0.839822 -1.612195 1.935125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.436703 0.000000 3 O 2.605033 1.421528 0.000000 4 C 2.717617 3.200715 3.847726 0.000000 5 C 3.048384 2.839725 3.269599 1.471084 0.000000 6 C 3.760008 4.284840 4.606366 1.464734 2.513534 7 H 4.095181 4.900415 5.320435 2.183895 3.485508 8 C 4.705651 4.900703 4.869095 2.461221 2.867757 9 H 5.617494 5.869168 5.735312 3.461867 3.954547 10 C 4.905732 4.681280 4.441044 2.857353 2.461178 11 H 5.905312 5.562844 5.119119 3.946177 3.461943 12 C 4.233515 3.781928 3.670917 2.508591 1.465323 13 H 4.849917 4.108200 3.825705 3.482367 2.185139 14 C 2.219678 3.190963 4.221698 1.357276 2.472107 15 C 2.937267 2.403777 3.090260 2.480632 1.363153 16 H 2.665768 3.902206 4.901125 2.144817 3.465877 17 H 2.189533 3.063379 4.320760 2.162274 2.779268 18 H 2.794820 2.569088 3.632484 2.790058 2.158260 19 H 3.752492 2.860948 3.226620 3.473431 2.143067 6 7 8 9 10 6 C 0.000000 7 H 1.090512 0.000000 8 C 1.350429 2.132933 0.000000 9 H 2.136252 2.495512 1.088015 0.000000 10 C 2.432014 3.436242 1.452597 2.182413 0.000000 11 H 3.391857 4.305351 2.181695 2.461432 1.089972 12 C 2.827391 3.917706 2.438921 3.396532 1.351031 13 H 3.917079 5.007282 3.440476 4.306692 2.132650 14 C 2.446921 2.645514 3.682372 4.580284 4.212804 15 C 3.777483 4.650296 4.227480 5.313416 3.688369 16 H 2.703566 2.445857 4.046395 4.768018 4.865224 17 H 3.458318 3.720402 4.611797 5.569196 4.924058 18 H 4.232041 4.936656 4.932562 6.014985 4.605287 19 H 4.651078 5.598100 4.873266 5.931864 4.043161 11 12 13 14 15 11 H 0.000000 12 C 2.135150 0.000000 13 H 2.491216 1.089790 0.000000 14 C 5.301143 3.768041 4.643953 0.000000 15 C 4.585707 2.453884 2.654307 2.911048 0.000000 16 H 5.926886 4.644351 5.591562 1.082636 3.982024 17 H 6.007778 4.222397 4.926667 1.083716 2.691346 18 H 5.560751 3.450725 3.711722 2.705663 1.083088 19 H 4.761697 2.698765 2.440062 3.991815 1.082078 16 17 18 19 16 H 0.000000 17 H 1.805907 0.000000 18 H 3.729904 2.099691 0.000000 19 H 5.059520 3.720695 1.802534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305257 0.8001185 0.6821354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9119460070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627074735138E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003216964 -0.000469332 -0.001403271 2 16 -0.002187170 -0.000768408 -0.002999024 3 8 -0.000410254 -0.000769502 -0.000268717 4 6 0.000631915 0.000320373 0.000414722 5 6 0.000400342 0.000183442 0.000372184 6 6 0.000443680 0.000090601 0.000094537 7 1 0.000049338 0.000001068 -0.000001903 8 6 0.000110197 -0.000149488 -0.000177327 9 1 -0.000006895 -0.000031075 -0.000037440 10 6 -0.000008723 -0.000141106 -0.000188443 11 1 -0.000014761 -0.000016833 -0.000032578 12 6 0.000033254 -0.000056919 -0.000050184 13 1 -0.000005912 -0.000007806 -0.000016985 14 6 0.002026960 0.001285320 0.001701136 15 6 0.001488415 0.000301960 0.002081795 16 1 0.000332504 0.000126380 0.000345784 17 1 0.000110535 0.000065094 -0.000082179 18 1 0.000070781 -0.000003697 0.000018528 19 1 0.000152758 0.000039930 0.000229363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216964 RMS 0.000885971 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022727750 at pt 25 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79731 # 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 8 0 -1.789934 1.126223 -0.457935 2 16 0 -2.044405 -0.275330 -0.298644 3 8 0 -1.783254 -1.386368 -1.143995 4 6 0 0.814949 1.021755 0.383309 5 6 0 0.535578 -0.324448 0.913494 6 6 0 1.989540 1.184559 -0.478430 7 1 0 2.164577 2.182095 -0.882858 8 6 0 2.821790 0.157601 -0.751634 9 1 0 3.701809 0.280191 -1.379673 10 6 0 2.555750 -1.166368 -0.214254 11 1 0 3.258311 -1.960997 -0.465081 12 6 0 1.472202 -1.395439 0.558422 13 1 0 1.255675 -2.387591 0.954012 14 6 0 -0.025429 2.064135 0.591226 15 6 0 -0.591943 -0.606252 1.621119 16 1 0 0.081328 3.013055 0.081403 17 1 0 -0.844516 2.057317 1.300321 18 1 0 -1.200490 0.148555 2.103182 19 1 0 -0.828599 -1.608752 1.952001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.433346 0.000000 3 O 2.604580 1.420290 0.000000 4 C 2.739347 3.213005 3.857768 0.000000 5 C 3.064844 2.850966 3.276876 1.473570 0.000000 6 C 3.779980 4.293753 4.613742 1.465866 2.515663 7 H 4.115044 4.908745 5.327991 2.184276 3.487589 8 C 4.721492 4.906372 4.872804 2.462167 2.869110 9 H 5.632461 5.873347 5.737498 3.462944 3.955910 10 C 4.919382 4.686416 4.442946 2.859257 2.462060 11 H 5.917412 5.566685 5.119424 3.947986 3.462953 12 C 4.246562 3.788896 3.673731 2.511070 1.466411 13 H 4.859652 4.113554 3.826117 3.484764 2.185576 14 C 2.256966 3.215779 4.243455 1.354999 2.474655 15 C 2.959580 2.429948 3.110251 2.482323 1.360680 16 H 2.711575 3.934038 4.932868 2.143507 3.469531 17 H 2.202775 3.072079 4.326070 2.160352 2.779766 18 H 2.804033 2.580822 3.638649 2.789702 2.157086 19 H 3.769886 2.884719 3.247462 3.475861 2.142174 6 7 8 9 10 6 C 0.000000 7 H 1.090541 0.000000 8 C 1.349786 2.132539 0.000000 9 H 2.135880 2.495424 1.088069 0.000000 10 C 2.432537 3.436895 1.453426 2.182702 0.000000 11 H 3.391826 4.305346 2.181999 2.460913 1.089928 12 C 2.828266 3.918599 2.439173 3.396336 1.350399 13 H 3.917997 5.008215 3.440922 4.306590 2.132234 14 C 2.444978 2.642530 3.680326 4.578122 4.212770 15 C 3.778778 4.652224 4.226938 5.312894 3.686501 16 H 2.701497 2.441357 4.044466 4.765624 4.865979 17 H 3.457966 3.719742 4.610991 5.568627 4.924214 18 H 4.232530 4.937145 4.932423 6.014993 4.605308 19 H 4.653115 5.600540 4.873909 5.932348 4.042546 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 H 2.491256 1.089835 0.000000 14 C 5.300984 3.769964 4.646581 0.000000 15 C 4.583888 2.452108 2.651772 2.917634 0.000000 16 H 5.927315 4.647246 5.595312 1.082480 3.990413 17 H 6.008052 4.223638 4.928280 1.083405 2.694680 18 H 5.561213 3.451591 3.712866 2.708547 1.082796 19 H 4.761218 2.698379 2.438601 3.998361 1.081894 16 17 18 19 16 H 0.000000 17 H 1.804544 0.000000 18 H 3.733096 2.101113 0.000000 19 H 5.068352 3.723573 1.802578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214630 0.7962841 0.6796599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5058726192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675130734078E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-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 8 -0.003498324 -0.000481989 -0.001436078 2 16 -0.002420951 -0.000857008 -0.003289207 3 8 -0.000458810 -0.000882316 -0.000314995 4 6 0.000711168 0.000375329 0.000482276 5 6 0.000451150 0.000226276 0.000433865 6 6 0.000547024 0.000091834 0.000149254 7 1 0.000060359 0.000002086 0.000006070 8 6 0.000133904 -0.000166585 -0.000200175 9 1 -0.000007372 -0.000034819 -0.000042844 10 6 -0.000026195 -0.000170717 -0.000232804 11 1 -0.000020952 -0.000021744 -0.000041160 12 6 0.000054115 -0.000038048 -0.000054555 13 1 -0.000008166 -0.000005438 -0.000018076 14 6 0.002162141 0.001291561 0.001792868 15 6 0.001620397 0.000413444 0.002181656 16 1 0.000345126 0.000122713 0.000362219 17 1 0.000110151 0.000068560 -0.000059017 18 1 0.000078359 0.000013484 0.000033232 19 1 0.000166875 0.000053379 0.000247471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498324 RMS 0.000958555 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015947960 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # 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 8 0 -1.806529 1.123539 -0.464455 2 16 0 -2.050140 -0.277167 -0.306425 3 8 0 -1.785447 -1.390610 -1.145555 4 6 0 0.818984 1.024871 0.386493 5 6 0 0.537869 -0.323245 0.916712 6 6 0 1.993462 1.185004 -0.477514 7 1 0 2.169364 2.182378 -0.882024 8 6 0 2.822610 0.156816 -0.752941 9 1 0 3.701476 0.277581 -1.383030 10 6 0 2.555347 -1.167693 -0.215656 11 1 0 3.256583 -1.962835 -0.468382 12 6 0 1.472855 -1.395695 0.557902 13 1 0 1.255011 -2.387902 0.952737 14 6 0 -0.011104 2.071465 0.602410 15 6 0 -0.581073 -0.603440 1.634519 16 1 0 0.106039 3.025480 0.104822 17 1 0 -0.841098 2.060515 1.298239 18 1 0 -1.196912 0.152160 2.105319 19 1 0 -0.817031 -1.604629 1.969284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.430489 0.000000 3 O 2.604859 1.419140 0.000000 4 C 2.761732 3.226036 3.868433 0.000000 5 C 3.081722 2.862862 3.284815 1.475660 0.000000 6 C 3.800510 4.303246 4.621711 1.466816 2.517425 7 H 4.135605 4.917814 5.336312 2.184602 3.489322 8 C 4.737795 4.912373 4.876768 2.462995 2.870233 9 H 5.647791 5.877747 5.739824 3.463872 3.957046 10 C 4.933316 4.691672 4.444873 2.860922 2.462837 11 H 5.929656 5.570369 5.119382 3.949568 3.463834 12 C 4.259825 3.796006 3.676727 2.513178 1.467342 13 H 4.869464 4.118824 3.826461 3.486799 2.185955 14 C 2.293537 3.240328 4.264932 1.353155 2.476852 15 C 2.981593 2.455988 3.130330 2.483772 1.358598 16 H 2.756695 3.965565 4.964173 2.142444 3.472693 17 H 2.217446 3.082448 4.332919 2.158636 2.780184 18 H 2.814063 2.593998 3.646189 2.789233 2.155983 19 H 3.787492 2.908877 3.268923 3.477936 2.141403 6 7 8 9 10 6 C 0.000000 7 H 1.090562 0.000000 8 C 1.349266 2.132204 0.000000 9 H 2.135577 2.495320 1.088118 0.000000 10 C 2.432996 3.437441 1.454107 2.182931 0.000000 11 H 3.391820 4.305337 2.182252 2.460483 1.089886 12 C 2.828979 3.919326 2.439352 3.396148 1.349876 13 H 3.918747 5.008976 3.441263 4.306483 2.131883 14 C 2.443427 2.640130 3.678695 4.576379 4.212844 15 C 3.779874 4.653888 4.226466 5.312441 3.684924 16 H 2.699783 2.437621 4.042864 4.763592 4.866674 17 H 3.457534 3.719042 4.610224 5.568036 4.924332 18 H 4.232762 4.937390 4.932163 6.014857 4.605256 19 H 4.654862 5.602672 4.874442 5.932759 4.042006 11 12 13 14 15 11 H 0.000000 12 C 2.134617 0.000000 13 H 2.491295 1.089874 0.000000 14 C 5.300939 3.771646 4.648842 0.000000 15 C 4.582330 2.450590 2.649591 2.923223 0.000000 16 H 5.927712 4.649758 5.598553 1.082340 3.997644 17 H 6.008267 4.224673 4.929651 1.083137 2.697657 18 H 5.561542 3.452247 3.713796 2.710832 1.082516 19 H 4.760763 2.698005 2.437262 4.003940 1.081722 16 17 18 19 16 H 0.000000 17 H 1.803460 0.000000 18 H 3.735725 2.102333 0.000000 19 H 5.076040 3.726146 1.802532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125334 0.7923520 0.6771089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0962354630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725130840652E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003583261 -0.000465933 -0.001380299 2 16 -0.002518459 -0.000914997 -0.003378634 3 8 -0.000483015 -0.000936524 -0.000347056 4 6 0.000771598 0.000397536 0.000524809 5 6 0.000495220 0.000264180 0.000468856 6 6 0.000623903 0.000093268 0.000204808 7 1 0.000069547 0.000003379 0.000015057 8 6 0.000154594 -0.000179732 -0.000209833 9 1 -0.000007000 -0.000036707 -0.000045296 10 6 -0.000044210 -0.000188877 -0.000272765 11 1 -0.000027113 -0.000025606 -0.000048525 12 6 0.000066334 -0.000014095 -0.000050812 13 1 -0.000010001 -0.000002619 -0.000017835 14 6 0.002151720 0.001224652 0.001775957 15 6 0.001639258 0.000509066 0.002146730 16 1 0.000335645 0.000111480 0.000355036 17 1 0.000110647 0.000069346 -0.000035142 18 1 0.000084568 0.000027870 0.000045249 19 1 0.000170026 0.000064312 0.000249694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583261 RMS 0.000975461 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= -0.0002825210 Current lowest Hessian eigenvalue = 0.0000090936 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012479225 at pt 71 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32891 # 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 8 0 -1.823344 1.121052 -0.470662 2 16 0 -2.056053 -0.279185 -0.314315 3 8 0 -1.787732 -1.395039 -1.147255 4 6 0 0.823507 1.027939 0.389899 5 6 0 0.540571 -0.321750 0.920033 6 6 0 1.997774 1.185503 -0.476220 7 1 0 2.174820 2.182772 -0.880530 8 6 0 2.823580 0.155890 -0.754283 9 1 0 3.701203 0.274840 -1.386521 10 6 0 2.554863 -1.169079 -0.217336 11 1 0 3.254412 -1.964957 -0.472237 12 6 0 1.473519 -1.395791 0.557450 13 1 0 1.254225 -2.388031 0.951490 14 6 0 0.002795 2.078390 0.613390 15 6 0 -0.570370 -0.600055 1.647605 16 1 0 0.130005 3.037090 0.127704 17 1 0 -0.836683 2.063985 1.297320 18 1 0 -1.192495 0.156322 2.108176 19 1 0 -0.805341 -1.599846 1.986689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.428028 0.000000 3 O 2.605718 1.418068 0.000000 4 C 2.784790 3.239808 3.879721 0.000000 5 C 3.099000 2.875392 3.293421 1.477415 0.000000 6 C 3.821665 4.313355 4.630285 1.467614 2.518884 7 H 4.156989 4.927689 5.345437 2.184875 3.490764 8 C 4.754564 4.918707 4.880985 2.463719 2.871168 9 H 5.663523 5.882395 5.742313 3.464673 3.957993 10 C 4.947481 4.697005 4.446790 2.862379 2.463523 11 H 5.941974 5.573850 5.118952 3.950949 3.464603 12 C 4.273268 3.803244 3.679916 2.514966 1.468136 13 H 4.879305 4.124007 3.826783 3.488518 2.186278 14 C 2.329473 3.264606 4.286090 1.351652 2.478690 15 C 3.003199 2.481802 3.150431 2.484971 1.356836 16 H 2.800860 3.996488 4.994698 2.141583 3.475364 17 H 2.233468 3.094298 4.341117 2.157090 2.780451 18 H 2.824727 2.608422 3.654978 2.788630 2.154937 19 H 3.805022 2.933095 3.290691 3.479675 2.140739 6 7 8 9 10 6 C 0.000000 7 H 1.090577 0.000000 8 C 1.348843 2.131919 0.000000 9 H 2.135328 2.495211 1.088162 0.000000 10 C 2.433398 3.437901 1.454670 2.183116 0.000000 11 H 3.391836 4.305331 2.182466 2.460128 1.089846 12 C 2.829558 3.919914 2.439472 3.395970 1.349443 13 H 3.919358 5.009595 3.441523 4.306378 2.131586 14 C 2.442220 2.638255 3.677412 4.575004 4.212981 15 C 3.780769 4.655283 4.226040 5.312034 3.683595 16 H 2.698455 2.434679 4.041603 4.761970 4.867324 17 H 3.457069 3.718373 4.609493 5.567446 4.924375 18 H 4.232746 4.937376 4.931788 6.014586 4.605148 19 H 4.656345 5.604508 4.874896 5.933122 4.041566 11 12 13 14 15 11 H 0.000000 12 C 2.134428 0.000000 13 H 2.491333 1.089908 0.000000 14 C 5.300967 3.773075 4.650732 0.000000 15 C 4.581009 2.449309 2.647751 2.927829 0.000000 16 H 5.928095 4.651897 5.601289 1.082210 4.003679 17 H 6.008391 4.225458 4.930715 1.082909 2.700135 18 H 5.561775 3.452744 3.714579 2.712462 1.082253 19 H 4.760380 2.697696 2.436121 4.008547 1.081560 16 17 18 19 16 H 0.000000 17 H 1.802615 0.000000 18 H 3.737660 2.103157 0.000000 19 H 5.082507 3.728253 1.802436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037874 0.7883311 0.6744858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6848366010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774706908919E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003538899 -0.000443183 -0.001276089 2 16 -0.002519762 -0.000946258 -0.003323241 3 8 -0.000488997 -0.000942447 -0.000369319 4 6 0.000812688 0.000400484 0.000547882 5 6 0.000528634 0.000293880 0.000486322 6 6 0.000679461 0.000094941 0.000254820 7 1 0.000077002 0.000004775 0.000024012 8 6 0.000171592 -0.000186945 -0.000208905 9 1 -0.000005893 -0.000037184 -0.000045266 10 6 -0.000063076 -0.000198970 -0.000305864 11 1 -0.000032891 -0.000028333 -0.000054535 12 6 0.000072565 0.000009348 -0.000042985 13 1 -0.000011363 0.000000157 -0.000016723 14 6 0.002057165 0.001120687 0.001689619 15 6 0.001586135 0.000582367 0.002027880 16 1 0.000312526 0.000097397 0.000331872 17 1 0.000110045 0.000067701 -0.000013391 18 1 0.000088339 0.000039513 0.000053727 19 1 0.000164728 0.000072072 0.000240185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538899 RMS 0.000955812 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010573483 at pt 71 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59472 # 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 8 0 -1.840397 1.118674 -0.476558 2 16 0 -2.062134 -0.281383 -0.322261 3 8 0 -1.790106 -1.399589 -1.149116 4 6 0 0.828524 1.030995 0.393535 5 6 0 0.543672 -0.319973 0.923490 6 6 0 2.002513 1.186067 -0.474545 7 1 0 2.181012 2.183303 -0.878325 8 6 0 2.824710 0.154842 -0.755644 9 1 0 3.701035 0.271973 -1.390087 10 6 0 2.554266 -1.170536 -0.219302 11 1 0 3.251761 -1.967366 -0.476682 12 6 0 1.474193 -1.395740 0.557066 13 1 0 1.253321 -2.387987 0.950289 14 6 0 0.016315 2.084933 0.624116 15 6 0 -0.559852 -0.596117 1.660317 16 1 0 0.153036 3.047850 0.149762 17 1 0 -0.831369 2.067645 1.297473 18 1 0 -1.187334 0.161068 2.111632 19 1 0 -0.793732 -1.594447 2.003948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.425881 0.000000 3 O 2.607013 1.417065 0.000000 4 C 2.808538 3.254321 3.891623 0.000000 5 C 3.116669 2.888531 3.302694 1.478887 0.000000 6 C 3.843501 4.324114 4.639464 1.468285 2.520095 7 H 4.179304 4.938439 5.355392 2.185101 3.491964 8 C 4.771801 4.925379 4.885448 2.464349 2.871947 9 H 5.679692 5.887323 5.744982 3.465363 3.958785 10 C 4.961826 4.702376 4.448661 2.863650 2.464127 11 H 5.954302 5.577084 5.118101 3.952154 3.465275 12 C 4.286860 3.810593 3.683303 2.516481 1.468814 13 H 4.889136 4.129093 3.827125 3.489966 2.186550 14 C 2.364850 3.288622 4.306902 1.350421 2.480182 15 C 3.024325 2.507295 3.170490 2.485924 1.355336 16 H 2.843900 4.026609 5.024201 2.140891 3.477568 17 H 2.250749 3.107452 4.350482 2.155688 2.780525 18 H 2.835882 2.623904 3.664896 2.787886 2.153940 19 H 3.822230 2.957065 3.312484 3.481104 2.140169 6 7 8 9 10 6 C 0.000000 7 H 1.090587 0.000000 8 C 1.348499 2.131678 0.000000 9 H 2.135126 2.495105 1.088202 0.000000 10 C 2.433753 3.438293 1.455138 2.183265 0.000000 11 H 3.391867 4.305331 2.182649 2.459837 1.089808 12 C 2.830031 3.920394 2.439551 3.395806 1.349082 13 H 3.919860 5.010103 3.441722 4.306280 2.131335 14 C 2.441311 2.636839 3.676421 4.573948 4.213149 15 C 3.781473 4.656417 4.225644 5.311658 3.682480 16 H 2.697510 2.432507 4.040680 4.760769 4.867945 17 H 3.456604 3.717783 4.608798 5.566875 4.924322 18 H 4.232500 4.937108 4.931308 6.014190 4.604996 19 H 4.657593 5.606068 4.875293 5.933458 4.041242 11 12 13 14 15 11 H 0.000000 12 C 2.134277 0.000000 13 H 2.491371 1.089936 0.000000 14 C 5.301037 3.774254 4.652266 0.000000 15 C 4.579900 2.448245 2.646230 2.931503 0.000000 16 H 5.928484 4.653692 5.603552 1.082088 4.008552 17 H 6.008402 4.225974 4.931442 1.082717 2.702038 18 H 5.561938 3.453122 3.715264 2.713435 1.082011 19 H 4.760106 2.697487 2.435227 4.012225 1.081408 16 17 18 19 16 H 0.000000 17 H 1.801970 0.000000 18 H 3.738855 2.103474 0.000000 19 H 5.087759 3.729805 1.802318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952628 0.7842300 0.6717924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2730284585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822379952245E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.89D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003411971 -0.000422388 -0.001150023 2 16 -0.002456351 -0.000956871 -0.003166565 3 8 -0.000481299 -0.000911582 -0.000385364 4 6 0.000835497 0.000392136 0.000555536 5 6 0.000550106 0.000314381 0.000491015 6 6 0.000717252 0.000096469 0.000296389 7 1 0.000082762 0.000006045 0.000032201 8 6 0.000184856 -0.000188162 -0.000199602 9 1 -0.000004261 -0.000036612 -0.000043329 10 6 -0.000081794 -0.000203058 -0.000330685 11 1 -0.000038021 -0.000029921 -0.000059067 12 6 0.000074452 0.000029610 -0.000033912 13 1 -0.000012319 0.000002629 -0.000015181 14 6 0.001917965 0.001003538 0.001561428 15 6 0.001489552 0.000631099 0.001861561 16 1 0.000282520 0.000083385 0.000299379 17 1 0.000107867 0.000064459 0.000004541 18 1 0.000089562 0.000048347 0.000058807 19 1 0.000153626 0.000076497 0.000222871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411971 RMS 0.000913136 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009187257 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86054 # 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 8 0 -1.857698 1.116330 -0.482155 2 16 0 -2.068378 -0.283766 -0.330201 3 8 0 -1.792561 -1.404194 -1.151164 4 6 0 0.834029 1.034067 0.397399 5 6 0 0.547157 -0.317925 0.927103 6 6 0 2.007709 1.186706 -0.472484 7 1 0 2.187993 2.183987 -0.875373 8 6 0 2.826011 0.153688 -0.757001 9 1 0 3.701012 0.268989 -1.393665 10 6 0 2.553534 -1.172067 -0.221557 11 1 0 3.248601 -1.970059 -0.481741 12 6 0 1.474873 -1.395554 0.556744 13 1 0 1.252299 -2.387776 0.949138 14 6 0 0.029500 2.091135 0.634535 15 6 0 -0.549541 -0.591668 1.672606 16 1 0 0.175035 3.057779 0.170767 17 1 0 -0.825252 2.071452 1.298570 18 1 0 -1.181517 0.166390 2.115579 19 1 0 -0.782377 -1.588496 2.020825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.423989 0.000000 3 O 2.608612 1.416126 0.000000 4 C 2.832980 3.269564 3.904118 0.000000 5 C 3.134712 2.902241 3.312621 1.480122 0.000000 6 C 3.866059 4.335552 4.649239 1.468850 2.521104 7 H 4.202634 4.950122 5.366183 2.185289 3.492968 8 C 4.789504 4.932400 4.890150 2.464894 2.872594 9 H 5.696322 5.892567 5.747842 3.465955 3.959447 10 C 4.976308 4.707755 4.450460 2.864757 2.464655 11 H 5.966581 5.580037 5.116801 3.953204 3.465860 12 C 4.300570 3.818033 3.686889 2.517763 1.469390 13 H 4.898922 4.134061 3.827516 3.491185 2.186777 14 C 2.399741 3.312395 4.327350 1.349405 2.481358 15 C 3.044918 2.532371 3.190450 2.486650 1.354053 16 H 2.885746 4.055834 5.052538 2.140338 3.479352 17 H 2.269181 3.121748 4.360849 2.154412 2.780399 18 H 2.847425 2.640266 3.675829 2.787011 2.152988 19 H 3.838920 2.980510 3.334059 3.482256 2.139682 6 7 8 9 10 6 C 0.000000 7 H 1.090592 0.000000 8 C 1.348219 2.131477 0.000000 9 H 2.134960 2.495009 1.088237 0.000000 10 C 2.434071 3.438633 1.455531 2.183388 0.000000 11 H 3.391912 4.305338 2.182808 2.459596 1.089773 12 C 2.830423 3.920793 2.439601 3.395658 1.348780 13 H 3.920277 5.010527 3.441877 4.306195 2.131124 14 C 2.440655 2.635819 3.675671 4.573162 4.213328 15 C 3.782004 4.657312 4.225269 5.311304 3.681548 16 H 2.696920 2.431033 4.040071 4.759969 4.868549 17 H 3.456165 3.717303 4.608136 5.566333 4.924165 18 H 4.232054 4.936608 4.930737 6.013685 4.604811 19 H 4.658638 5.607378 4.875652 5.933781 4.041038 11 12 13 14 15 11 H 0.000000 12 C 2.134155 0.000000 13 H 2.491410 1.089962 0.000000 14 C 5.301131 3.775203 4.653478 0.000000 15 C 4.578980 2.447373 2.645003 2.934333 0.000000 16 H 5.928889 4.655183 5.605392 1.081971 4.012355 17 H 6.008294 4.226230 4.931839 1.082557 2.703355 18 H 5.562054 3.453411 3.715886 2.713798 1.081791 19 H 4.759959 2.697394 2.434598 4.015050 1.081265 16 17 18 19 16 H 0.000000 17 H 1.801487 0.000000 18 H 3.739339 2.103257 0.000000 19 H 5.091877 3.730778 1.802198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869887 0.7800578 0.6690292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8618157986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867289210572E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003235167 -0.000406267 -0.001018730 2 16 -0.002351809 -0.000952376 -0.002943066 3 8 -0.000463562 -0.000854729 -0.000397421 4 6 0.000841735 0.000377247 0.000550752 5 6 0.000559453 0.000326007 0.000485227 6 6 0.000739965 0.000097300 0.000328543 7 1 0.000086874 0.000006992 0.000039187 8 6 0.000194721 -0.000184230 -0.000183852 9 1 -0.000002295 -0.000035290 -0.000040031 10 6 -0.000098923 -0.000202357 -0.000346520 11 1 -0.000042297 -0.000030423 -0.000062009 12 6 0.000072917 0.000045747 -0.000025674 13 1 -0.000012993 0.000004681 -0.000013573 14 6 0.001759651 0.000888034 0.001411013 15 6 0.001369463 0.000656023 0.001673282 16 1 0.000250505 0.000070909 0.000262775 17 1 0.000104153 0.000060476 0.000017966 18 1 0.000088517 0.000054451 0.000061042 19 1 0.000139091 0.000077804 0.000201087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235167 RMS 0.000856995 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008113514 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.12635 # 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 8 0 -1.875251 1.113957 -0.487465 2 16 0 -2.074779 -0.286340 -0.338067 3 8 0 -1.795087 -1.408789 -1.153428 4 6 0 0.840011 1.037177 0.401484 5 6 0 0.551005 -0.315619 0.930871 6 6 0 2.013383 1.187426 -0.470035 7 1 0 2.195805 2.184832 -0.871653 8 6 0 2.827496 0.152443 -0.758329 9 1 0 3.701176 0.265896 -1.397190 10 6 0 2.552653 -1.173674 -0.224091 11 1 0 3.244922 -1.973024 -0.487409 12 6 0 1.475550 -1.395244 0.556474 13 1 0 1.251149 -2.387411 0.948027 14 6 0 0.042396 2.097049 0.644592 15 6 0 -0.539459 -0.586757 1.684429 16 1 0 0.195994 3.066936 0.190559 17 1 0 -0.818430 2.075398 1.300457 18 1 0 -1.175132 0.172258 2.119932 19 1 0 -0.771414 -1.582071 2.037118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.422309 0.000000 3 O 2.610398 1.415250 0.000000 4 C 2.858107 3.285518 3.917172 0.000000 5 C 3.153107 2.916471 3.323171 1.481160 0.000000 6 C 3.889368 4.347697 4.659592 1.469327 2.521950 7 H 4.227041 4.962791 5.377799 2.185444 3.493811 8 C 4.807672 4.939782 4.895081 2.465363 2.873132 9 H 5.713435 5.898165 5.750903 3.466463 3.960000 10 C 4.990888 4.713118 4.452166 2.865720 2.465115 11 H 5.978765 5.582690 5.115039 3.954117 3.466367 12 C 4.314368 3.825533 3.690665 2.518850 1.469880 13 H 4.908624 4.138880 3.827971 3.492212 2.186965 14 C 2.434213 3.335954 4.347426 1.348562 2.482259 15 C 3.064946 2.556941 3.210260 2.487177 1.352951 16 H 2.926414 4.084154 5.079647 2.139899 3.480772 17 H 2.288646 3.137033 4.372066 2.153248 2.780091 18 H 2.859280 2.657336 3.687673 2.786027 2.152077 19 H 3.854938 3.003196 3.355222 3.483167 2.139270 6 7 8 9 10 6 C 0.000000 7 H 1.090594 0.000000 8 C 1.347992 2.131310 0.000000 9 H 2.134824 2.494924 1.088270 0.000000 10 C 2.434357 3.438930 1.455863 2.183490 0.000000 11 H 3.391966 4.305353 2.182946 2.459397 1.089740 12 C 2.830754 3.921131 2.439632 3.395527 1.348528 13 H 3.920632 5.010890 3.442002 4.306125 2.130946 14 C 2.440205 2.635124 3.675114 4.572599 4.213506 15 C 3.782386 4.657997 4.224910 5.310967 3.680771 16 H 2.696636 2.430153 4.039735 4.759524 4.869143 17 H 3.455763 3.716940 4.607507 5.565826 4.923912 18 H 4.231444 4.935914 4.930092 6.013093 4.604601 19 H 4.659509 5.608467 4.875984 5.934097 4.040950 11 12 13 14 15 11 H 0.000000 12 C 2.134057 0.000000 13 H 2.491451 1.089983 0.000000 14 C 5.301236 3.775952 4.654411 0.000000 15 C 4.578226 2.446670 2.644034 2.936432 0.000000 16 H 5.929317 4.656416 5.606872 1.081859 4.015223 17 H 6.008079 4.226252 4.931939 1.082427 2.704132 18 H 5.562134 3.453632 3.716463 2.713636 1.081595 19 H 4.759941 2.697417 2.434225 4.017131 1.081130 16 17 18 19 16 H 0.000000 17 H 1.801132 0.000000 18 H 3.739201 2.102550 0.000000 19 H 5.094991 3.731214 1.802087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789875 0.7758240 0.6661962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4519710713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.908998132803E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.74D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003031397 -0.000394686 -0.000891838 2 16 -0.002223259 -0.000937119 -0.002680071 3 8 -0.000438806 -0.000781531 -0.000406624 4 6 0.000833493 0.000358741 0.000535804 5 6 0.000557151 0.000329715 0.000470244 6 6 0.000749885 0.000096934 0.000351283 7 1 0.000089415 0.000007480 0.000044746 8 6 0.000201805 -0.000176288 -0.000163300 9 1 -0.000000145 -0.000033458 -0.000035831 10 6 -0.000113102 -0.000197747 -0.000353203 11 1 -0.000045564 -0.000029935 -0.000063298 12 6 0.000068472 0.000057751 -0.000019799 13 1 -0.000013519 0.000006296 -0.000012185 14 6 0.001598309 0.000782375 0.001252439 15 6 0.001239657 0.000660049 0.001480329 16 1 0.000219622 0.000060468 0.000225861 17 1 0.000099247 0.000056419 0.000026903 18 1 0.000085675 0.000058033 0.000061087 19 1 0.000123060 0.000076504 0.000177456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031397 RMS 0.000794112 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007258624 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.39216 # 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 8 0 -1.893057 1.111502 -0.492501 2 16 0 -2.081333 -0.289114 -0.345790 3 8 0 -1.797669 -1.413313 -1.155935 4 6 0 0.846449 1.040344 0.405768 5 6 0 0.555181 -0.313072 0.934779 6 6 0 2.019550 1.188228 -0.467200 7 1 0 2.204473 2.185838 -0.867162 8 6 0 2.829180 0.151124 -0.759595 9 1 0 3.701570 0.262709 -1.400594 10 6 0 2.551618 -1.175352 -0.226886 11 1 0 3.240730 -1.976242 -0.493656 12 6 0 1.476208 -1.394822 0.556237 13 1 0 1.249851 -2.386904 0.946929 14 6 0 0.055051 2.102735 0.654235 15 6 0 -0.529625 -0.581445 1.695753 16 1 0 0.215977 3.075410 0.209041 17 1 0 -0.810995 2.079501 1.302959 18 1 0 -1.168258 0.178620 2.124614 19 1 0 -0.760944 -1.575260 2.052672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.420808 0.000000 3 O 2.612266 1.414434 0.000000 4 C 2.883895 3.302152 3.930739 0.000000 5 C 3.171815 2.931149 3.334295 1.482034 0.000000 6 C 3.913442 4.360564 4.670496 1.469731 2.522662 7 H 4.252566 4.976479 5.390214 2.185575 3.494525 8 C 4.826302 4.947543 4.900233 2.465766 2.873578 9 H 5.731050 5.904158 5.754176 3.466897 3.960462 10 C 5.005535 4.718452 4.453768 2.866558 2.465512 11 H 5.990821 5.585035 5.112824 3.954913 3.466805 12 C 4.328217 3.833059 3.694611 2.519775 1.470295 13 H 4.918198 4.143504 3.828484 3.493081 2.187120 14 C 2.468334 3.359334 4.367136 1.347858 2.482933 15 C 3.084392 2.580921 3.229871 2.487537 1.352002 16 H 2.965994 4.111628 5.105542 2.139554 3.481891 17 H 2.309016 3.153167 4.383997 2.152190 2.779640 18 H 2.871393 2.674954 3.700326 2.784968 2.151211 19 H 3.870178 3.024933 3.375824 3.483876 2.138922 6 7 8 9 10 6 C 0.000000 7 H 1.090593 0.000000 8 C 1.347805 2.131171 0.000000 9 H 2.134713 2.494850 1.088299 0.000000 10 C 2.434616 3.439195 1.456145 2.183575 0.000000 11 H 3.392027 4.305374 2.183067 2.459229 1.089710 12 C 2.831040 3.921423 2.439650 3.395413 1.348315 13 H 3.920939 5.011207 3.442105 4.306070 2.130797 14 C 2.439917 2.634686 3.674710 4.572212 4.213676 15 C 3.782645 4.658506 4.224566 5.310647 3.680125 16 H 2.696597 2.429746 4.039620 4.759367 4.869725 17 H 3.455404 3.716689 4.606912 5.565355 4.923581 18 H 4.230713 4.935075 4.929394 6.012436 4.604374 19 H 4.660233 5.609366 4.876294 5.934409 4.040962 11 12 13 14 15 11 H 0.000000 12 C 2.133978 0.000000 13 H 2.491491 1.090002 0.000000 14 C 5.301345 3.776532 4.655112 0.000000 15 C 4.577614 2.446108 2.643284 2.937929 0.000000 16 H 5.929764 4.657434 5.608051 1.081753 4.017315 17 H 6.007774 4.226087 4.931796 1.082321 2.704457 18 H 5.562189 3.453799 3.717002 2.713065 1.081421 19 H 4.760039 2.697541 2.434077 4.018597 1.081004 16 17 18 19 16 H 0.000000 17 H 1.800878 0.000000 18 H 3.738572 2.101452 0.000000 19 H 5.097262 3.731200 1.801992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712780 0.7715384 0.6632935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0441152674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947355229664E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 8 -0.002816618 -0.000386450 -0.000774196 2 16 -0.002082654 -0.000914303 -0.002399183 3 8 -0.000409636 -0.000699957 -0.000413181 4 6 0.000813133 0.000338424 0.000512611 5 6 0.000544256 0.000326801 0.000447106 6 6 0.000749040 0.000095066 0.000365066 7 1 0.000090500 0.000007441 0.000048807 8 6 0.000206879 -0.000165497 -0.000139319 9 1 0.000002097 -0.000031309 -0.000031086 10 6 -0.000123299 -0.000189921 -0.000351117 11 1 -0.000047735 -0.000028599 -0.000062965 12 6 0.000061389 0.000066045 -0.000017255 13 1 -0.000014045 0.000007500 -0.000011217 14 6 0.001443562 0.000690052 0.001095641 15 6 0.001109422 0.000647329 0.001293831 16 1 0.000191607 0.000051993 0.000191134 17 1 0.000093580 0.000052675 0.000031890 18 1 0.000081562 0.000059454 0.000059552 19 1 0.000106960 0.000073256 0.000153882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816618 RMS 0.000729148 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006585423 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.65797 # 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 8 0 -1.911111 1.108922 -0.497275 2 16 0 -2.088035 -0.292095 -0.353304 3 8 0 -1.800295 -1.417712 -1.158713 4 6 0 0.853314 1.043577 0.410222 5 6 0 0.559641 -0.310300 0.938792 6 6 0 2.026216 1.189110 -0.463989 7 1 0 2.214004 2.186993 -0.861920 8 6 0 2.831085 0.149745 -0.760760 9 1 0 3.702243 0.259439 -1.403804 10 6 0 2.550434 -1.177090 -0.229909 11 1 0 3.236054 -1.979685 -0.500419 12 6 0 1.476827 -1.394296 0.556004 13 1 0 1.248373 -2.386269 0.945797 14 6 0 0.067515 2.108255 0.663420 15 6 0 -0.520056 -0.575790 1.706554 16 1 0 0.235096 3.083299 0.226177 17 1 0 -0.803033 2.083796 1.305902 18 1 0 -1.160970 0.185416 2.129566 19 1 0 -0.751033 -1.568147 2.067374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.419464 0.000000 3 O 2.614127 1.413680 0.000000 4 C 2.910304 3.319417 3.944761 0.000000 5 C 3.190782 2.946189 3.345920 1.482772 0.000000 6 C 3.938284 4.374160 4.681917 1.470076 2.523265 7 H 4.279226 4.991203 5.403386 2.185686 3.495133 8 C 4.845396 4.955702 4.905605 2.466112 2.873948 9 H 5.749188 5.910589 5.757675 3.467269 3.960847 10 C 5.020231 4.723752 4.455268 2.867289 2.465856 11 H 6.002733 5.587085 5.110183 3.955607 3.467184 12 C 4.342075 3.840563 3.698693 2.520564 1.470648 13 H 4.927591 4.147872 3.829025 3.493817 2.187247 14 C 2.502167 3.382574 4.386494 1.347267 2.483430 15 C 3.103249 2.604238 3.249246 2.487765 1.351181 16 H 3.004622 4.138360 5.130287 2.139284 3.482767 17 H 2.330164 3.170025 4.396524 2.151229 2.779091 18 H 2.883725 2.692975 3.713696 2.783869 2.150390 19 H 3.884573 3.045582 3.395765 3.484421 2.138632 6 7 8 9 10 6 C 0.000000 7 H 1.090589 0.000000 8 C 1.347652 2.131056 0.000000 9 H 2.134621 2.494786 1.088327 0.000000 10 C 2.434852 3.439431 1.456387 2.183646 0.000000 11 H 3.392093 4.305401 2.183174 2.459088 1.089683 12 C 2.831289 3.921679 2.439661 3.395315 1.348135 13 H 3.921208 5.011488 3.442192 4.306028 2.130671 14 C 2.439751 2.634441 3.674420 4.571956 4.213836 15 C 3.782807 4.658875 4.224238 5.310343 3.679587 16 H 2.696737 2.429691 4.039671 4.759426 4.870290 17 H 3.455087 3.716533 4.606350 5.564917 4.923194 18 H 4.229904 4.934142 4.928667 6.011741 4.604136 19 H 4.660834 5.610106 4.876584 5.934713 4.041054 11 12 13 14 15 11 H 0.000000 12 C 2.133914 0.000000 13 H 2.491531 1.090019 0.000000 14 C 5.301454 3.776978 4.655632 0.000000 15 C 4.577118 2.445661 2.642712 2.938957 0.000000 16 H 5.930219 4.658277 5.608989 1.081654 4.018794 17 H 6.007404 4.225782 4.931473 1.082236 2.704441 18 H 5.562221 3.453920 3.717500 2.712208 1.081270 19 H 4.760230 2.697745 2.434108 4.019582 1.080885 16 17 18 19 16 H 0.000000 17 H 1.800701 0.000000 18 H 3.737596 2.100093 0.000000 19 H 5.098864 3.730849 1.801915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638771 0.7672109 0.6603212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6387912303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000504 0.000239 0.000367 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982394164083E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002601730 -0.000380093 -0.000667593 2 16 -0.001938070 -0.000886064 -0.002116936 3 8 -0.000378229 -0.000616351 -0.000416842 4 6 0.000783180 0.000317377 0.000482905 5 6 0.000522354 0.000318629 0.000417051 6 6 0.000739253 0.000091651 0.000370621 7 1 0.000090270 0.000006883 0.000051403 8 6 0.000210739 -0.000152935 -0.000113049 9 1 0.000004393 -0.000028996 -0.000026046 10 6 -0.000128949 -0.000179515 -0.000341174 11 1 -0.000048781 -0.000026591 -0.000061142 12 6 0.000051880 0.000071167 -0.000018446 13 1 -0.000014666 0.000008351 -0.000010789 14 6 0.001300530 0.000611521 0.000947353 15 6 0.000984732 0.000622491 0.001120355 16 1 0.000167177 0.000045165 0.000160005 17 1 0.000087557 0.000049386 0.000033751 18 1 0.000076634 0.000059170 0.000056948 19 1 0.000091728 0.000068755 0.000131625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601730 RMS 0.000665240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006083301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92378 # 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 8 0 -1.929408 1.106183 -0.501791 2 16 0 -2.094878 -0.295292 -0.360550 3 8 0 -1.802950 -1.421943 -1.161779 4 6 0 0.860568 1.046883 0.414803 5 6 0 0.564331 -0.307321 0.942858 6 6 0 2.033376 1.190066 -0.460419 7 1 0 2.224390 2.188279 -0.855966 8 6 0 2.833234 0.148322 -0.761783 9 1 0 3.703248 0.256104 -1.406740 10 6 0 2.549118 -1.178878 -0.233118 11 1 0 3.230942 -1.983319 -0.507609 12 6 0 1.477378 -1.393678 0.555735 13 1 0 1.246670 -2.385523 0.944566 14 6 0 0.079836 2.113669 0.672116 15 6 0 -0.510767 -0.569851 1.716815 16 1 0 0.253493 3.090709 0.241986 17 1 0 -0.794617 2.088325 1.309124 18 1 0 -1.153336 0.192585 2.134734 19 1 0 -0.741716 -1.560807 2.081154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.418260 0.000000 3 O 2.615913 1.412987 0.000000 4 C 2.937282 3.337255 3.959172 0.000000 5 C 3.209944 2.961488 3.357961 1.483397 0.000000 6 C 3.963887 4.388478 4.693815 1.470371 2.523776 7 H 4.307018 5.006959 5.417259 2.185783 3.495652 8 C 4.864962 4.964280 4.911205 2.466410 2.874254 9 H 5.767875 5.917501 5.761429 3.467590 3.961169 10 C 5.034966 4.729023 4.456679 2.867928 2.466153 11 H 6.014504 5.588865 5.107166 3.956215 3.467511 12 C 4.355899 3.847992 3.702865 2.521240 1.470948 13 H 4.936743 4.151908 3.829537 3.494444 2.187353 14 C 2.535773 3.405711 4.405520 1.346768 2.483793 15 C 3.121513 2.626830 3.268348 2.487895 1.350469 16 H 3.042466 4.164480 5.153983 2.139072 3.483454 17 H 2.351971 3.187494 4.409544 2.150360 2.778491 18 H 2.896241 2.711267 3.727693 2.782768 2.149618 19 H 3.898083 3.065044 3.414983 3.484837 2.138388 6 7 8 9 10 6 C 0.000000 7 H 1.090584 0.000000 8 C 1.347526 2.130960 0.000000 9 H 2.134545 2.494730 1.088352 0.000000 10 C 2.435067 3.439642 1.456595 2.183707 0.000000 11 H 3.392162 4.305430 2.183270 2.458968 1.089658 12 C 2.831507 3.921905 2.439665 3.395230 1.347982 13 H 3.921445 5.011738 3.442265 4.305997 2.130564 14 C 2.439671 2.634333 3.674215 4.571794 4.213984 15 C 3.782897 4.659137 4.223927 5.310058 3.679136 16 H 2.696998 2.429878 4.039834 4.759631 4.870830 17 H 3.454807 3.716451 4.605820 5.564507 4.922772 18 H 4.229057 4.933165 4.927932 6.011030 4.603890 19 H 4.661334 5.610714 4.876852 5.935005 4.041202 11 12 13 14 15 11 H 0.000000 12 C 2.133861 0.000000 13 H 2.491569 1.090034 0.000000 14 C 5.301558 3.777320 4.656013 0.000000 15 C 4.576716 2.445305 2.642275 2.939640 0.000000 16 H 5.930670 4.658976 5.609736 1.081562 4.019814 17 H 6.006989 4.225388 4.931032 1.082169 2.704197 18 H 5.562232 3.454001 3.717953 2.711186 1.081139 19 H 4.760485 2.698002 2.434270 4.020213 1.080776 16 17 18 19 16 H 0.000000 17 H 1.800581 0.000000 18 H 3.736413 2.098605 0.000000 19 H 5.099959 3.730281 1.801857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568010 0.7628516 0.6572799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2365108167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101426260546E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002393873 -0.000374371 -0.000572033 2 16 -0.001794722 -0.000853824 -0.001845474 3 8 -0.000346375 -0.000535290 -0.000417128 4 6 0.000746124 0.000296305 0.000448376 5 6 0.000493397 0.000306512 0.000381632 6 6 0.000722195 0.000086850 0.000368873 7 1 0.000088888 0.000005869 0.000052642 8 6 0.000214054 -0.000139511 -0.000085472 9 1 0.000006724 -0.000026638 -0.000020902 10 6 -0.000129949 -0.000167174 -0.000324693 11 1 -0.000048748 -0.000024111 -0.000058078 12 6 0.000040243 0.000073668 -0.000023237 13 1 -0.000015442 0.000008913 -0.000010936 14 6 0.001171338 0.000545433 0.000811724 15 6 0.000869057 0.000589950 0.000963210 16 1 0.000146367 0.000039615 0.000133060 17 1 0.000081503 0.000046535 0.000033370 18 1 0.000071321 0.000057647 0.000053665 19 1 0.000077896 0.000063621 0.000111403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393873 RMS 0.000604386 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005750678 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.18960 # 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 8 0 -1.947941 1.103261 -0.506045 2 16 0 -2.101853 -0.298705 -0.367478 3 8 0 -1.805624 -1.425973 -1.165142 4 6 0 0.868169 1.050262 0.419462 5 6 0 0.569195 -0.304157 0.946917 6 6 0 2.041020 1.191085 -0.456516 7 1 0 2.235603 2.189671 -0.849357 8 6 0 2.835658 0.146867 -0.762618 9 1 0 3.704646 0.252719 -1.409314 10 6 0 2.547695 -1.180699 -0.236462 11 1 0 3.225460 -1.987105 -0.515115 12 6 0 1.477829 -1.392978 0.555387 13 1 0 1.244687 -2.384685 0.943155 14 6 0 0.092060 2.119027 0.680306 15 6 0 -0.501765 -0.563674 1.726525 16 1 0 0.271317 3.097733 0.256524 17 1 0 -0.785807 2.093122 1.312486 18 1 0 -1.145414 0.200075 2.140071 19 1 0 -0.733008 -1.553302 2.093976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.417180 0.000000 3 O 2.617573 1.412357 0.000000 4 C 2.964768 3.355595 3.973900 0.000000 5 C 3.229226 2.976939 3.370316 1.483930 0.000000 6 C 3.990235 4.403499 4.706147 1.470628 2.524212 7 H 4.335918 5.023718 5.431769 2.185870 3.496097 8 C 4.885012 4.973298 4.917047 2.466668 2.874507 9 H 5.787146 5.924941 5.765475 3.467867 3.961438 10 C 5.049742 4.734276 4.458026 2.868489 2.466409 11 H 6.026153 5.590416 5.103843 3.956748 3.467794 12 C 4.369639 3.855287 3.707071 2.521822 1.471204 13 H 4.945586 4.155526 3.829940 3.494980 2.187441 14 C 2.569205 3.428780 4.424241 1.346344 2.484061 15 C 3.139183 2.648649 3.287149 2.487956 1.349849 16 H 3.079697 4.190121 5.176750 2.138906 3.483997 17 H 2.374328 3.205479 4.422974 2.149578 2.777881 18 H 2.908904 2.729718 3.742238 2.781696 2.148895 19 H 3.910690 3.083262 3.433449 3.485156 2.138186 6 7 8 9 10 6 C 0.000000 7 H 1.090578 0.000000 8 C 1.347420 2.130878 0.000000 9 H 2.134481 2.494679 1.088375 0.000000 10 C 2.435263 3.439831 1.456775 2.183760 0.000000 11 H 3.392230 4.305461 2.183355 2.458866 1.089635 12 C 2.831698 3.922104 2.439664 3.395156 1.347850 13 H 3.921653 5.011960 3.442326 4.305974 2.130472 14 C 2.439648 2.634319 3.674068 4.571695 4.214119 15 C 3.782936 4.659319 4.223635 5.309791 3.678756 16 H 2.697328 2.430220 4.040063 4.759923 4.871336 17 H 3.454561 3.716424 4.605321 5.564122 4.922335 18 H 4.228206 4.932184 4.927207 6.010324 4.603640 19 H 4.661749 5.611212 4.877098 5.935279 4.041384 11 12 13 14 15 11 H 0.000000 12 C 2.133817 0.000000 13 H 2.491603 1.090047 0.000000 14 C 5.301655 3.777584 4.656292 0.000000 15 C 4.576387 2.445016 2.641940 2.940082 0.000000 16 H 5.931102 4.659558 5.610332 1.081477 4.020505 17 H 6.006550 4.224943 4.930524 1.082115 2.703826 18 H 5.562221 3.454048 3.718357 2.710098 1.081026 19 H 4.760779 2.698289 2.434516 4.020596 1.080674 16 17 18 19 16 H 0.000000 17 H 1.800503 0.000000 18 H 3.735144 2.097103 0.000000 19 H 5.100689 3.729601 1.801814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500661 0.7584701 0.6541709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8377881791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104317237375E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 8 -0.002197378 -0.000368350 -0.000486660 2 16 -0.001655864 -0.000818504 -0.001592998 3 8 -0.000315424 -0.000459844 -0.000413636 4 6 0.000704312 0.000275646 0.000410667 5 6 0.000459444 0.000291658 0.000342629 6 6 0.000699393 0.000080996 0.000360977 7 1 0.000086540 0.000004507 0.000052707 8 6 0.000217254 -0.000125984 -0.000057510 9 1 0.000009084 -0.000024327 -0.000015790 10 6 -0.000126662 -0.000153542 -0.000303296 11 1 -0.000047733 -0.000021357 -0.000054071 12 6 0.000027006 0.000074058 -0.000031035 13 1 -0.000016374 0.000009260 -0.000011611 14 6 0.001056190 0.000489708 0.000690799 15 6 0.000764108 0.000553404 0.000823465 16 1 0.000128856 0.000035016 0.000110320 17 1 0.000075622 0.000044007 0.000031539 18 1 0.000065949 0.000055301 0.000049989 19 1 0.000065676 0.000058347 0.000093514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197378 RMS 0.000547740 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005579352 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.45541 # 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 8 0 -1.966704 1.100142 -0.510027 2 16 0 -2.108948 -0.302335 -0.374052 3 8 0 -1.808308 -1.429778 -1.168803 4 6 0 0.876072 1.053712 0.424143 5 6 0 0.574171 -0.300828 0.950902 6 6 0 2.049130 1.192157 -0.452313 7 1 0 2.247601 2.191140 -0.842166 8 6 0 2.838390 0.145394 -0.763214 9 1 0 3.706503 0.249303 -1.411435 10 6 0 2.546197 -1.182536 -0.239886 11 1 0 3.219687 -1.991003 -0.522818 12 6 0 1.478145 -1.392208 0.554908 13 1 0 1.242361 -2.383773 0.941473 14 6 0 0.104224 2.124370 0.687985 15 6 0 -0.493058 -0.557298 1.735681 16 1 0 0.288707 3.104459 0.269877 17 1 0 -0.776654 2.098212 1.315877 18 1 0 -1.137251 0.207845 2.145533 19 1 0 -0.724908 -1.545674 2.105834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.416214 0.000000 3 O 2.619078 1.411787 0.000000 4 C 2.992692 3.374362 3.988872 0.000000 5 C 3.248550 2.992430 3.382882 1.484385 0.000000 6 C 4.017302 4.419189 4.718869 1.470852 2.524583 7 H 4.365886 5.041435 5.446847 2.185949 3.496479 8 C 4.905565 4.982776 4.923157 2.466891 2.874716 9 H 5.807042 5.932954 5.769864 3.468107 3.961665 10 C 5.064570 4.739528 4.459342 2.868982 2.466631 11 H 6.037714 5.591787 5.100295 3.957216 3.468039 12 C 4.383250 3.862386 3.711249 2.522323 1.471424 13 H 4.954050 4.158637 3.830138 3.495441 2.187516 14 C 2.602502 3.451804 4.442681 1.345983 2.484263 15 C 3.156255 2.669660 3.305622 2.487971 1.349308 16 H 3.116475 4.215405 5.198710 2.138775 3.484432 17 H 2.397141 3.223893 4.436739 2.148877 2.777288 18 H 2.921675 2.748234 3.757253 2.780674 2.148222 19 H 3.922388 3.100209 3.451151 3.485402 2.138017 6 7 8 9 10 6 C 0.000000 7 H 1.090571 0.000000 8 C 1.347332 2.130808 0.000000 9 H 2.134426 2.494633 1.088397 0.000000 10 C 2.435440 3.439999 1.456932 2.183805 0.000000 11 H 3.392297 4.305491 2.183431 2.458781 1.089614 12 C 2.831865 3.922277 2.439658 3.395091 1.347737 13 H 3.921835 5.012156 3.442376 4.305957 2.130391 14 C 2.439663 2.634366 3.673960 4.571636 4.214238 15 C 3.782939 4.659444 4.223363 5.309544 3.678431 16 H 2.697693 2.430649 4.040325 4.760258 4.871801 17 H 3.454343 3.716437 4.604852 5.563757 4.921894 18 H 4.227375 4.931230 4.926503 6.009634 4.603387 19 H 4.662094 5.611621 4.877319 5.935532 4.041584 11 12 13 14 15 11 H 0.000000 12 C 2.133780 0.000000 13 H 2.491633 1.090059 0.000000 14 C 5.301740 3.777788 4.656497 0.000000 15 C 4.576112 2.444778 2.641678 2.940366 0.000000 16 H 5.931504 4.660045 5.610810 1.081398 4.020970 17 H 6.006099 4.224479 4.929989 1.082072 2.703404 18 H 5.562189 3.454063 3.718710 2.709018 1.080929 19 H 4.761088 2.698586 2.434809 4.020818 1.080581 16 17 18 19 16 H 0.000000 17 H 1.800456 0.000000 18 H 3.733874 2.095673 0.000000 19 H 5.101165 3.728889 1.801785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436888 0.7540757 0.6509958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4431537347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106936532109E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002014479 -0.000361507 -0.000410361 2 16 -0.001523457 -0.000780807 -0.001364355 3 8 -0.000286327 -0.000391656 -0.000406177 4 6 0.000659802 0.000255680 0.000371407 5 6 0.000422572 0.000275049 0.000301885 6 6 0.000672272 0.000074491 0.000348259 7 1 0.000083419 0.000002928 0.000051801 8 6 0.000220499 -0.000112963 -0.000030025 9 1 0.000011417 -0.000022134 -0.000010848 10 6 -0.000119729 -0.000139232 -0.000278680 11 1 -0.000045893 -0.000018512 -0.000049471 12 6 0.000012795 0.000072842 -0.000040947 13 1 -0.000017409 0.000009477 -0.000012706 14 6 0.000954157 0.000442230 0.000584989 15 6 0.000670332 0.000515594 0.000700757 16 1 0.000114154 0.000031109 0.000091465 17 1 0.000070044 0.000041684 0.000028884 18 1 0.000060740 0.000052461 0.000046120 19 1 0.000055090 0.000053263 0.000078002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014479 RMS 0.000495840 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005558940 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.72122 # 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 8 0 -1.985688 1.096817 -0.513718 2 16 0 -2.116148 -0.306175 -0.380249 3 8 0 -1.810997 -1.433348 -1.172751 4 6 0 0.884231 1.057226 0.428791 5 6 0 0.579204 -0.297355 0.954745 6 6 0 2.057681 1.193267 -0.447847 7 1 0 2.260331 2.192656 -0.834475 8 6 0 2.841462 0.143917 -0.763526 9 1 0 3.708885 0.245873 -1.413014 10 6 0 2.544659 -1.184375 -0.243336 11 1 0 3.213707 -1.994974 -0.530600 12 6 0 1.478294 -1.391377 0.554250 13 1 0 1.239632 -2.382807 0.939427 14 6 0 0.116360 2.129727 0.695157 15 6 0 -0.484647 -0.550752 1.744282 16 1 0 0.305784 3.110954 0.282145 17 1 0 -0.767201 2.103603 1.319210 18 1 0 -1.128889 0.215862 2.151078 19 1 0 -0.717404 -1.537954 2.116743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.415351 0.000000 3 O 2.620415 1.411275 0.000000 4 C 3.020981 3.393476 4.004017 0.000000 5 C 3.267838 3.007857 3.395553 1.484775 0.000000 6 C 4.045056 4.435510 4.731941 1.471050 2.524899 7 H 4.396866 5.060044 5.462422 2.186023 3.496807 8 C 4.926641 4.992732 4.929564 2.467084 2.874889 9 H 5.827607 5.941580 5.774653 3.468316 3.961854 10 C 5.079467 4.744797 4.460666 2.869416 2.466824 11 H 6.049228 5.593031 5.096610 3.957627 3.468251 12 C 4.396685 3.869233 3.715338 2.522758 1.471613 13 H 4.962066 4.161154 3.830027 3.495838 2.187581 14 C 2.635695 3.474796 4.460862 1.345673 2.484419 15 C 3.172722 2.689840 3.323742 2.487958 1.348835 16 H 3.152934 4.240435 5.219978 2.138670 3.484784 17 H 2.420321 3.242660 4.450775 2.148250 2.776731 18 H 2.934506 2.766734 3.772665 2.779716 2.147600 19 H 3.933177 3.115883 3.468091 3.485595 2.137876 6 7 8 9 10 6 C 0.000000 7 H 1.090563 0.000000 8 C 1.347257 2.130746 0.000000 9 H 2.134380 2.494591 1.088418 0.000000 10 C 2.435601 3.440150 1.457068 2.183845 0.000000 11 H 3.392362 4.305521 2.183501 2.458709 1.089594 12 C 2.832009 3.922427 2.439649 3.395033 1.347638 13 H 3.921994 5.012327 3.442418 4.305943 2.130320 14 C 2.439701 2.634454 3.673877 4.571600 4.214342 15 C 3.782918 4.659526 4.223111 5.309317 3.678151 16 H 2.698066 2.431125 4.040594 4.760605 4.872222 17 H 3.454151 3.716482 4.604411 5.563412 4.921459 18 H 4.226579 4.930321 4.925828 6.008970 4.603134 19 H 4.662380 5.611956 4.877516 5.935761 4.041787 11 12 13 14 15 11 H 0.000000 12 C 2.133749 0.000000 13 H 2.491659 1.090071 0.000000 14 C 5.301810 3.777948 4.656648 0.000000 15 C 4.575880 2.444578 2.641468 2.940551 0.000000 16 H 5.931869 4.660452 5.611195 1.081327 4.021283 17 H 6.005643 4.224014 4.929451 1.082037 2.702984 18 H 5.562134 3.454053 3.719015 2.707995 1.080846 19 H 4.761399 2.698881 2.435126 4.020939 1.080495 16 17 18 19 16 H 0.000000 17 H 1.800432 0.000000 18 H 3.732661 2.094371 0.000000 19 H 5.101471 3.728200 1.801768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376850 0.7496770 0.6477573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0531516780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109309072475E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001845916 -0.000353608 -0.000342077 2 16 -0.001398653 -0.000741225 -0.001161602 3 8 -0.000259628 -0.000331423 -0.000394923 4 6 0.000614318 0.000236571 0.000332062 5 6 0.000384604 0.000257538 0.000261113 6 6 0.000642121 0.000067741 0.000332142 7 1 0.000079726 0.000001261 0.000050176 8 6 0.000223665 -0.000100894 -0.000003851 9 1 0.000013661 -0.000020110 -0.000006182 10 6 -0.000110022 -0.000124783 -0.000252487 11 1 -0.000043412 -0.000015721 -0.000044598 12 6 -0.000001605 0.000070487 -0.000051919 13 1 -0.000018469 0.000009644 -0.000014083 14 6 0.000863783 0.000401136 0.000493557 15 6 0.000587401 0.000478302 0.000593933 16 1 0.000101756 0.000027709 0.000075997 17 1 0.000064808 0.000039466 0.000025830 18 1 0.000055830 0.000049357 0.000042190 19 1 0.000046032 0.000048553 0.000064721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845916 RMS 0.000448799 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005669310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.98704 # 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 8 0 -2.004883 1.093285 -0.517094 2 16 0 -2.123438 -0.310215 -0.386055 3 8 0 -1.813688 -1.436679 -1.176966 4 6 0 0.892603 1.060795 0.433355 5 6 0 0.584239 -0.293757 0.958386 6 6 0 2.066650 1.194404 -0.443154 7 1 0 2.273736 2.194192 -0.826362 8 6 0 2.844905 0.142444 -0.763510 9 1 0 3.711853 0.242442 -1.413969 10 6 0 2.543120 -1.186199 -0.246760 11 1 0 3.207602 -1.998982 -0.538350 12 6 0 1.478248 -1.390496 0.553368 13 1 0 1.236444 -2.381801 0.936934 14 6 0 0.128487 2.135115 0.701831 15 6 0 -0.476535 -0.544060 1.752327 16 1 0 0.322644 3.117275 0.293430 17 1 0 -0.757486 2.109292 1.322417 18 1 0 -1.120364 0.224102 2.156664 19 1 0 -0.710481 -1.530161 2.126726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.414581 0.000000 3 O 2.621585 1.410817 0.000000 4 C 3.049563 3.412859 4.019269 0.000000 5 C 3.287017 3.023129 3.408233 1.485111 0.000000 6 C 4.073459 4.452412 4.745324 1.471226 2.525169 7 H 4.428794 5.079475 5.478429 2.186093 3.497086 8 C 4.948258 5.003179 4.936301 2.467253 2.875031 9 H 5.848879 5.950854 5.779899 3.468498 3.962013 10 C 5.094453 4.750106 4.462040 2.869798 2.466990 11 H 6.060739 5.594203 5.092874 3.957987 3.468435 12 C 4.409904 3.875779 3.719278 2.523135 1.471776 13 H 4.969570 4.163001 3.829509 3.496182 2.187638 14 C 2.668793 3.497757 4.478799 1.345406 2.484543 15 C 3.188576 2.709179 3.341483 2.487927 1.348420 16 H 3.189179 4.265291 5.240656 2.138584 3.485074 17 H 2.443781 3.261705 4.465018 2.147690 2.776219 18 H 2.947344 2.785152 3.788401 2.778828 2.147026 19 H 3.943061 3.130301 3.484277 3.485747 2.137759 6 7 8 9 10 6 C 0.000000 7 H 1.090555 0.000000 8 C 1.347193 2.130693 0.000000 9 H 2.134340 2.494552 1.088437 0.000000 10 C 2.435747 3.440284 1.457189 2.183880 0.000000 11 H 3.392425 4.305550 2.183564 2.458650 1.089576 12 C 2.832133 3.922556 2.439636 3.394981 1.347551 13 H 3.922133 5.012475 3.442451 4.305932 2.130257 14 C 2.439755 2.634569 3.673811 4.571579 4.214428 15 C 3.782880 4.659576 4.222876 5.309106 3.677907 16 H 2.698434 2.431620 4.040858 4.760947 4.872597 17 H 3.453984 3.716554 4.603999 5.563087 4.921034 18 H 4.225825 4.929464 4.925184 6.008334 4.602880 19 H 4.662616 5.612226 4.877688 5.935965 4.041987 11 12 13 14 15 11 H 0.000000 12 C 2.133722 0.000000 13 H 2.491681 1.090082 0.000000 14 C 5.301863 3.778072 4.656756 0.000000 15 C 4.575681 2.444408 2.641298 2.940676 0.000000 16 H 5.932193 4.660792 5.611503 1.081261 4.021497 17 H 6.005189 4.223560 4.928922 1.082009 2.702597 18 H 5.562058 3.454021 3.719276 2.707054 1.080776 19 H 4.761701 2.699165 2.435449 4.021000 1.080417 16 17 18 19 16 H 0.000000 17 H 1.800424 0.000000 18 H 3.731536 2.093225 0.000000 19 H 5.101664 3.727565 1.801760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320694 0.7452821 0.6444585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6683285790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111459090505E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001691385 -0.000344636 -0.000280950 2 16 -0.001282087 -0.000700291 -0.000984768 3 8 -0.000235572 -0.000279024 -0.000380279 4 6 0.000569213 0.000218441 0.000293880 5 6 0.000347044 0.000239768 0.000221773 6 6 0.000610121 0.000061093 0.000314013 7 1 0.000075657 -0.000000387 0.000048076 8 6 0.000226446 -0.000090064 0.000020287 9 1 0.000015724 -0.000018288 -0.000001887 10 6 -0.000098495 -0.000110648 -0.000226120 11 1 -0.000040492 -0.000013083 -0.000039726 12 6 -0.000015417 0.000067415 -0.000062948 13 1 -0.000019438 0.000009835 -0.000015581 14 6 0.000783430 0.000364959 0.000415073 15 6 0.000514529 0.000442518 0.000501440 16 1 0.000091198 0.000024687 0.000063363 17 1 0.000059903 0.000037284 0.000022621 18 1 0.000051278 0.000046131 0.000038289 19 1 0.000038343 0.000044291 0.000053443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691385 RMS 0.000406454 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888644 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.25285 # 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 8 0 -2.024274 1.089551 -0.520129 2 16 0 -2.130803 -0.314441 -0.391472 3 8 0 -1.816382 -1.439774 -1.181422 4 6 0 0.901147 1.064409 0.437788 5 6 0 0.589235 -0.290054 0.961770 6 6 0 2.076007 1.195556 -0.438267 7 1 0 2.287758 2.195723 -0.817895 8 6 0 2.848744 0.140985 -0.763133 9 1 0 3.715458 0.239023 -1.414233 10 6 0 2.541612 -1.187997 -0.250117 11 1 0 3.201449 -2.002995 -0.545979 12 6 0 1.477984 -1.389572 0.552225 13 1 0 1.232757 -2.380769 0.933924 14 6 0 0.140614 2.140542 0.708016 15 6 0 -0.468719 -0.537241 1.759819 16 1 0 0.339358 3.123459 0.303823 17 1 0 -0.747555 2.115262 1.325439 18 1 0 -1.111707 0.232544 2.162247 19 1 0 -0.704120 -1.522309 2.135814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.413894 0.000000 3 O 2.622598 1.410410 0.000000 4 C 3.078365 3.432438 4.034569 0.000000 5 C 3.306020 3.038168 3.420837 1.485402 0.000000 6 C 4.102468 4.469848 4.758985 1.471383 2.525398 7 H 4.461603 5.099651 5.494812 2.186161 3.497324 8 C 4.970426 5.014124 4.943396 2.467399 2.875147 9 H 5.870889 5.960800 5.785656 3.468658 3.962144 10 C 5.109545 4.755475 4.463500 2.870135 2.467134 11 H 6.072289 5.595355 5.089169 3.958302 3.468593 12 C 4.422873 3.881986 3.723023 2.523462 1.471918 13 H 4.976509 4.164123 3.828499 3.496479 2.187689 14 C 2.701789 3.520676 4.496497 1.345175 2.484643 15 C 3.203805 2.727675 3.358818 2.487887 1.348054 16 H 3.225280 4.290022 5.260824 2.138513 3.485313 17 H 2.467431 3.280948 4.479401 2.147192 2.775754 18 H 2.960132 2.803431 3.804384 2.778010 2.146499 19 H 3.952044 3.143492 3.499714 3.485870 2.137662 6 7 8 9 10 6 C 0.000000 7 H 1.090546 0.000000 8 C 1.347137 2.130646 0.000000 9 H 2.134306 2.494518 1.088456 0.000000 10 C 2.435880 3.440403 1.457295 2.183911 0.000000 11 H 3.392484 4.305578 2.183622 2.458600 1.089560 12 C 2.832241 3.922665 2.439621 3.394933 1.347475 13 H 3.922253 5.012601 3.442478 4.305921 2.130201 14 C 2.439818 2.634706 3.673755 4.571567 4.214497 15 C 3.782829 4.659599 4.222657 5.308910 3.677692 16 H 2.698789 2.432120 4.041109 4.761275 4.872928 17 H 3.453842 3.716649 4.603615 5.562783 4.920622 18 H 4.225114 4.928659 4.924571 6.007726 4.602627 19 H 4.662809 5.612441 4.877836 5.936143 4.042179 11 12 13 14 15 11 H 0.000000 12 C 2.133699 0.000000 13 H 2.491701 1.090092 0.000000 14 C 5.301897 3.778166 4.656830 0.000000 15 C 4.575508 2.444260 2.641159 2.940765 0.000000 16 H 5.932475 4.661075 5.611747 1.081201 4.021646 17 H 6.004738 4.223121 4.928409 1.081986 2.702260 18 H 5.561963 3.453973 3.719502 2.706206 1.080717 19 H 4.761990 2.699436 2.435773 4.021027 1.080345 16 17 18 19 16 H 0.000000 17 H 1.800427 0.000000 18 H 3.730512 2.092244 0.000000 19 H 5.101784 3.726999 1.801758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268545 0.7408980 0.6411033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892169621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000516 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113409257063E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001549957 -0.000334705 -0.000226307 2 16 -0.001174037 -0.000658504 -0.000832453 3 8 -0.000214171 -0.000233881 -0.000362868 4 6 0.000525497 0.000201332 0.000257819 5 6 0.000311052 0.000222220 0.000184978 6 6 0.000577302 0.000054786 0.000295107 7 1 0.000071381 -0.000001946 0.000045721 8 6 0.000228443 -0.000080584 0.000041816 9 1 0.000017520 -0.000016678 0.000001977 10 6 -0.000086071 -0.000097165 -0.000200673 11 1 -0.000037321 -0.000010661 -0.000035060 12 6 -0.000027937 0.000063983 -0.000073202 13 1 -0.000020219 0.000010107 -0.000017060 14 6 0.000711480 0.000332609 0.000347772 15 6 0.000450712 0.000408680 0.000421627 16 1 0.000082086 0.000021956 0.000053030 17 1 0.000055295 0.000035103 0.000019389 18 1 0.000047101 0.000042867 0.000034479 19 1 0.000031846 0.000040479 0.000043907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549957 RMS 0.000368473 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208928 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.51866 # 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 8 0 -2.043844 1.085623 -0.522794 2 16 0 -2.138230 -0.318837 -0.396504 3 8 0 -1.819081 -1.442641 -1.186089 4 6 0 0.909828 1.068060 0.442056 5 6 0 0.594155 -0.286264 0.964860 6 6 0 2.085730 1.196713 -0.433208 7 1 0 2.302345 2.197231 -0.809125 8 6 0 2.852997 0.139545 -0.762368 9 1 0 3.719735 0.235626 -1.413758 10 6 0 2.540167 -1.189758 -0.253374 11 1 0 3.195315 -2.006987 -0.553415 12 6 0 1.477492 -1.388611 0.550795 13 1 0 1.228546 -2.379716 0.930348 14 6 0 0.152738 2.146008 0.713718 15 6 0 -0.461199 -0.530312 1.766761 16 1 0 0.355970 3.129533 0.313404 17 1 0 -0.737456 2.121488 1.328215 18 1 0 -1.102951 0.241167 2.167785 19 1 0 -0.698302 -1.514408 2.144041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.413282 0.000000 3 O 2.623470 1.410048 0.000000 4 C 3.107318 3.452148 4.049867 0.000000 5 C 3.324789 3.052917 3.433293 1.485654 0.000000 6 C 4.132039 4.487770 4.772900 1.471524 2.525591 7 H 4.495221 5.120504 5.511526 2.186226 3.497525 8 C 4.993146 5.025567 4.950875 2.467526 2.875239 9 H 5.893653 5.971431 5.791968 3.468799 3.962252 10 C 5.124754 4.760924 4.465082 2.870430 2.467257 11 H 6.083910 5.596533 5.085561 3.958577 3.468729 12 C 4.435565 3.887833 3.726538 2.523747 1.472041 13 H 4.982843 4.164486 3.826937 3.496737 2.187735 14 C 2.734658 3.543528 4.513949 1.344975 2.484726 15 C 3.218396 2.745336 3.375724 2.487841 1.347730 16 H 3.261273 4.314657 5.280540 2.138453 3.485512 17 H 2.491165 3.300305 4.493846 2.146750 2.775335 18 H 2.972810 2.821522 3.820540 2.777260 2.146015 19 H 3.960132 3.155495 3.514408 3.485969 2.137581 6 7 8 9 10 6 C 0.000000 7 H 1.090537 0.000000 8 C 1.347090 2.130605 0.000000 9 H 2.134277 2.494488 1.088473 0.000000 10 C 2.436001 3.440511 1.457389 2.183938 0.000000 11 H 3.392540 4.305605 2.183676 2.458560 1.089544 12 C 2.832334 3.922758 2.439605 3.394888 1.347408 13 H 3.922358 5.012709 3.442499 4.305910 2.130152 14 C 2.439889 2.634860 3.673707 4.571562 4.214548 15 C 3.782767 4.659598 4.222452 5.308725 3.677501 16 H 2.699128 2.432618 4.041344 4.761586 4.873216 17 H 3.453723 3.716766 4.603259 5.562503 4.920223 18 H 4.224443 4.927902 4.923987 6.007144 4.602376 19 H 4.662963 5.612605 4.877961 5.936295 4.042361 11 12 13 14 15 11 H 0.000000 12 C 2.133679 0.000000 13 H 2.491718 1.090102 0.000000 14 C 5.301912 3.778233 4.656873 0.000000 15 C 4.575356 2.444130 2.641045 2.940834 0.000000 16 H 5.932714 4.661308 5.611937 1.081146 4.021751 17 H 6.004293 4.222698 4.927910 1.081967 2.701978 18 H 5.561854 3.453914 3.719698 2.705454 1.080669 19 H 4.762264 2.699692 2.436094 4.021036 1.080279 16 17 18 19 16 H 0.000000 17 H 1.800438 0.000000 18 H 3.729590 2.091429 0.000000 19 H 5.101854 3.726506 1.801762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220502 0.7365311 0.6376962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9163179848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115180211619E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 8 -0.001420362 -0.000323977 -0.000177613 2 16 -0.001074527 -0.000616360 -0.000702398 3 8 -0.000195293 -0.000195166 -0.000343425 4 6 0.000483835 0.000185247 0.000224500 5 6 0.000277403 0.000205235 0.000151465 6 6 0.000544493 0.000048960 0.000276379 7 1 0.000067041 -0.000003382 0.000043302 8 6 0.000229309 -0.000072430 0.000060419 9 1 0.000018970 -0.000015282 0.000005367 10 6 -0.000073538 -0.000084555 -0.000176893 11 1 -0.000034072 -0.000008474 -0.000030741 12 6 -0.000038624 0.000060448 -0.000082099 13 1 -0.000020732 0.000010492 -0.000018410 14 6 0.000646500 0.000303291 0.000289879 15 6 0.000394911 0.000376890 0.000352917 16 1 0.000074098 0.000019460 0.000044516 17 1 0.000050933 0.000032909 0.000016171 18 1 0.000043282 0.000039613 0.000030805 19 1 0.000026372 0.000037080 0.000035859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420362 RMS 0.000334438 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621507 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.78447 # 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 8 0 -2.063567 1.081509 -0.525064 2 16 0 -2.145708 -0.323383 -0.401165 3 8 0 -1.821789 -1.445286 -1.190937 4 6 0 0.918616 1.071737 0.446130 5 6 0 0.598975 -0.282401 0.967625 6 6 0 2.095798 1.197870 -0.427994 7 1 0 2.317455 2.198704 -0.800086 8 6 0 2.857676 0.138127 -0.761200 9 1 0 3.724707 0.232255 -1.412512 10 6 0 2.538811 -1.191475 -0.256509 11 1 0 3.189254 -2.010939 -0.560612 12 6 0 1.476770 -1.387616 0.549063 13 1 0 1.223806 -2.378645 0.926178 14 6 0 0.164847 2.151504 0.718935 15 6 0 -0.453970 -0.523291 1.773158 16 1 0 0.372504 3.135512 0.322231 17 1 0 -0.727248 2.127935 1.330679 18 1 0 -1.094125 0.249947 2.173236 19 1 0 -0.693004 -1.506470 2.151437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.412734 0.000000 3 O 2.624221 1.409727 0.000000 4 C 3.136356 3.471937 4.065121 0.000000 5 C 3.343277 3.067336 3.445547 1.485872 0.000000 6 C 4.162124 4.506140 4.787050 1.471652 2.525754 7 H 4.529583 5.141973 5.528541 2.186289 3.497693 8 C 5.016410 5.037506 4.958756 2.467636 2.875310 9 H 5.917171 5.982752 5.798867 3.468923 3.962338 10 C 5.140083 4.766469 4.466812 2.870690 2.467364 11 H 6.095623 5.597775 5.082108 3.958815 3.468847 12 C 4.447956 3.893311 3.729801 2.523995 1.472148 13 H 4.988546 4.164080 3.824785 3.496959 2.187778 14 C 2.767355 3.566279 4.531140 1.344800 2.484795 15 C 3.232338 2.762177 3.392177 2.487792 1.347444 16 H 3.297162 4.339198 5.299840 2.138401 3.485678 17 H 2.514863 3.319679 4.508268 2.146358 2.774959 18 H 2.985320 2.839380 3.836792 2.776573 2.145572 19 H 3.967333 3.166358 3.528365 3.486049 2.137514 6 7 8 9 10 6 C 0.000000 7 H 1.090528 0.000000 8 C 1.347049 2.130570 0.000000 9 H 2.134252 2.494463 1.088490 0.000000 10 C 2.436111 3.440608 1.457473 2.183964 0.000000 11 H 3.392593 4.305632 2.183727 2.458528 1.089530 12 C 2.832416 3.922836 2.439587 3.394846 1.347349 13 H 3.922450 5.012801 3.442516 4.305900 2.130108 14 C 2.439967 2.635029 3.673665 4.571563 4.214582 15 C 3.782695 4.659575 4.222256 5.308548 3.677330 16 H 2.699451 2.433114 4.041562 4.761880 4.873463 17 H 3.453628 3.716906 4.602932 5.562249 4.919837 18 H 4.223809 4.927187 4.923429 6.006583 4.602128 19 H 4.663082 5.612723 4.878061 5.936418 4.042530 11 12 13 14 15 11 H 0.000000 12 C 2.133661 0.000000 13 H 2.491734 1.090112 0.000000 14 C 5.301906 3.778276 4.656887 0.000000 15 C 4.575222 2.444017 2.640955 2.940892 0.000000 16 H 5.932912 4.661496 5.612076 1.081096 4.021827 17 H 6.003853 4.222289 4.927423 1.081952 2.701753 18 H 5.561732 3.453846 3.719873 2.704795 1.080629 19 H 4.762523 2.699934 2.436413 4.021037 1.080219 16 17 18 19 16 H 0.000000 17 H 1.800454 0.000000 18 H 3.728767 2.090775 0.000000 19 H 5.101892 3.726086 1.801770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176639 0.7321865 0.6342420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5500856450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116790368282E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 8 -0.001301240 -0.000312610 -0.000134394 2 16 -0.000983375 -0.000574336 -0.000591971 3 8 -0.000178717 -0.000161972 -0.000322680 4 6 0.000444607 0.000170147 0.000194238 5 6 0.000246572 0.000188992 0.000121608 6 6 0.000512317 0.000043671 0.000258500 7 1 0.000062740 -0.000004692 0.000040956 8 6 0.000228805 -0.000065495 0.000076001 9 1 0.000020030 -0.000014084 0.000008283 10 6 -0.000061481 -0.000072915 -0.000155228 11 1 -0.000030874 -0.000006518 -0.000026841 12 6 -0.000047170 0.000056990 -0.000089303 13 1 -0.000020929 0.000010998 -0.000019560 14 6 0.000587255 0.000276430 0.000239723 15 6 0.000346137 0.000347085 0.000293863 16 1 0.000066987 0.000017161 0.000037437 17 1 0.000046778 0.000030700 0.000012984 18 1 0.000039790 0.000036406 0.000027311 19 1 0.000021769 0.000034041 0.000029073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301240 RMS 0.000303907 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007140338 at pt 95 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.05028 # 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 8 0 -2.083416 1.077222 -0.526913 2 16 0 -2.153229 -0.328059 -0.405472 3 8 0 -1.824513 -1.447717 -1.195935 4 6 0 0.927484 1.075430 0.449993 5 6 0 0.603679 -0.278479 0.970051 6 6 0 2.106194 1.199022 -0.422630 7 1 0 2.333057 2.200133 -0.790787 8 6 0 2.862784 0.136734 -0.759619 9 1 0 3.730383 0.228915 -1.410480 10 6 0 2.537561 -1.193141 -0.259510 11 1 0 3.183305 -2.014833 -0.567545 12 6 0 1.475822 -1.386590 0.547022 13 1 0 1.218546 -2.377555 0.921404 14 6 0 0.176916 2.157018 0.723658 15 6 0 -0.447026 -0.516197 1.779017 16 1 0 0.388960 3.141401 0.330343 17 1 0 -0.717001 2.134563 1.332755 18 1 0 -1.085258 0.258860 2.178562 19 1 0 -0.688202 -1.498506 2.158034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.412245 0.000000 3 O 2.624870 1.409440 0.000000 4 C 3.165418 3.491761 4.080299 0.000000 5 C 3.361444 3.081406 3.457561 1.486062 0.000000 6 C 4.192677 4.524926 4.801425 1.471768 2.525890 7 H 4.564624 5.164009 5.545841 2.186350 3.497831 8 C 5.040195 5.049935 4.967053 2.467731 2.875364 9 H 5.941428 5.994760 5.806375 3.469033 3.962405 10 C 5.155530 4.772126 4.468713 2.870916 2.467454 11 H 6.107439 5.599114 5.078852 3.959020 3.468947 12 C 4.460031 3.898428 3.732807 2.524209 1.472242 13 H 4.993602 4.162920 3.822032 3.497149 2.187818 14 C 2.799819 3.588888 4.548041 1.344648 2.484851 15 C 3.245622 2.778221 3.408158 2.487742 1.347188 16 H 3.332921 4.363634 5.318740 2.138355 3.485816 17 H 2.538390 3.338965 4.522564 2.146011 2.774621 18 H 2.997604 2.856968 3.853068 2.775945 2.145167 19 H 3.973655 3.176132 3.541595 3.486114 2.137458 6 7 8 9 10 6 C 0.000000 7 H 1.090518 0.000000 8 C 1.347013 2.130539 0.000000 9 H 2.134232 2.494442 1.088505 0.000000 10 C 2.436212 3.440696 1.457549 2.183987 0.000000 11 H 3.392644 4.305659 2.183774 2.458503 1.089517 12 C 2.832487 3.922903 2.439568 3.394807 1.347297 13 H 3.922531 5.012880 3.442530 4.305891 2.130070 14 C 2.440050 2.635213 3.673628 4.571570 4.214598 15 C 3.782612 4.659528 4.222065 5.308373 3.677174 16 H 2.699759 2.433605 4.041763 4.762158 4.873672 17 H 3.453555 3.717067 4.602631 5.562019 4.919462 18 H 4.223206 4.926505 4.922892 6.006040 4.601883 19 H 4.663168 5.612797 4.878137 5.936512 4.042687 11 12 13 14 15 11 H 0.000000 12 C 2.133647 0.000000 13 H 2.491750 1.090121 0.000000 14 C 5.301879 3.778295 4.656872 0.000000 15 C 4.575103 2.443919 2.640887 2.940946 0.000000 16 H 5.933070 4.661644 5.612169 1.081050 4.021884 17 H 6.003417 4.221891 4.926942 1.081939 2.701585 18 H 5.561602 3.453775 3.720033 2.704225 1.080597 19 H 4.762767 2.700164 2.436734 4.021035 1.080163 16 17 18 19 16 H 0.000000 17 H 1.800473 0.000000 18 H 3.728039 2.090278 0.000000 19 H 5.101908 3.725735 1.801780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137009 0.7278679 0.6307457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1909178064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118255923983E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001191306 -0.000300710 -0.000096192 2 16 -0.000900203 -0.000532881 -0.000498484 3 8 -0.000164217 -0.000133426 -0.000301291 4 6 0.000407976 0.000155968 0.000167082 5 6 0.000218738 0.000173591 0.000095477 6 6 0.000481184 0.000038913 0.000241876 7 1 0.000058543 -0.000005892 0.000038772 8 6 0.000226835 -0.000059612 0.000088669 9 1 0.000020691 -0.000013063 0.000010755 10 6 -0.000050267 -0.000062273 -0.000135828 11 1 -0.000027821 -0.000004772 -0.000023385 12 6 -0.000053481 0.000053695 -0.000094737 13 1 -0.000020799 0.000011618 -0.000020482 14 6 0.000532743 0.000251613 0.000195874 15 6 0.000303514 0.000319140 0.000243231 16 1 0.000060557 0.000015032 0.000031472 17 1 0.000042807 0.000028483 0.000009831 18 1 0.000036595 0.000033267 0.000024007 19 1 0.000017911 0.000031309 0.000023354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191306 RMS 0.000276449 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007782628 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.31610 # 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 8 0 -2.103357 1.072774 -0.528317 2 16 0 -2.160792 -0.332846 -0.409441 3 8 0 -1.827261 -1.449941 -1.201057 4 6 0 0.936412 1.079131 0.453634 5 6 0 0.608257 -0.274512 0.972129 6 6 0 2.116906 1.200165 -0.417113 7 1 0 2.349129 2.201516 -0.781223 8 6 0 2.868322 0.135368 -0.757622 9 1 0 3.736762 0.225607 -1.407656 10 6 0 2.536435 -1.194754 -0.262372 11 1 0 3.177499 -2.018658 -0.574204 12 6 0 1.474661 -1.385532 0.544674 13 1 0 1.212789 -2.376442 0.916029 14 6 0 0.188916 2.162534 0.727867 15 6 0 -0.440360 -0.509046 1.784347 16 1 0 0.405324 3.147198 0.337762 17 1 0 -0.706793 2.141326 1.334354 18 1 0 -1.076377 0.267878 2.183727 19 1 0 -0.683871 -1.490529 2.163866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.411807 0.000000 3 O 2.625433 1.409184 0.000000 4 C 3.194443 3.511588 4.095375 0.000000 5 C 3.379256 3.095120 3.469311 1.486227 0.000000 6 C 4.223650 4.544104 4.816023 1.471874 2.526002 7 H 4.600289 5.186579 5.563419 2.186410 3.497941 8 C 5.064475 5.062849 4.975775 2.467813 2.875401 9 H 5.966400 6.007449 5.814507 3.469130 3.962454 10 C 5.171082 4.777913 4.470804 2.871113 2.467531 11 H 6.119355 5.600577 5.075826 3.959194 3.469034 12 C 4.471778 3.903204 3.735560 2.524394 1.472324 13 H 4.998005 4.161034 3.818686 3.497310 2.187857 14 C 2.831977 3.611304 4.564613 1.344514 2.484896 15 C 3.258240 2.793499 3.423655 2.487691 1.346961 16 H 3.368502 4.387934 5.337236 2.138313 3.485929 17 H 2.561589 3.358044 4.536624 2.145705 2.774318 18 H 3.009606 2.874255 3.869301 2.775369 2.144796 19 H 3.979109 3.184875 3.554109 3.486167 2.137412 6 7 8 9 10 6 C 0.000000 7 H 1.090509 0.000000 8 C 1.346983 2.130513 0.000000 9 H 2.134215 2.494426 1.088521 0.000000 10 C 2.436306 3.440777 1.457617 2.184008 0.000000 11 H 3.392691 4.305685 2.183818 2.458484 1.089505 12 C 2.832550 3.922960 2.439550 3.394770 1.347250 13 H 3.922603 5.012947 3.442541 4.305882 2.130036 14 C 2.440139 2.635411 3.673594 4.571582 4.214594 15 C 3.782517 4.659458 4.221877 5.308197 3.677032 16 H 2.700053 2.434095 4.041948 4.762421 4.873843 17 H 3.453505 3.717250 4.602355 5.561814 4.919095 18 H 4.222627 4.925848 4.922371 6.005508 4.601641 19 H 4.663222 5.612828 4.878187 5.936573 4.042831 11 12 13 14 15 11 H 0.000000 12 C 2.133634 0.000000 13 H 2.491765 1.090130 0.000000 14 C 5.301829 3.778290 4.656826 0.000000 15 C 4.574997 2.443833 2.640842 2.941000 0.000000 16 H 5.933187 4.661753 5.612218 1.081007 4.021929 17 H 6.002982 4.221501 4.926462 1.081929 2.701473 18 H 5.561466 3.453702 3.720184 2.703741 1.080571 19 H 4.762996 2.700383 2.437060 4.021035 1.080111 16 17 18 19 16 H 0.000000 17 H 1.800493 0.000000 18 H 3.727399 2.089936 0.000000 19 H 5.101912 3.725451 1.801791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101648 0.7235781 0.6272125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8391554732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119591010960E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 8 -0.001089429 -0.000288369 -0.000062550 2 16 -0.000824525 -0.000492381 -0.000419385 3 8 -0.000151561 -0.000108732 -0.000279814 4 6 0.000373924 0.000142631 0.000142879 5 6 0.000193874 0.000159037 0.000072921 6 6 0.000451326 0.000034656 0.000226685 7 1 0.000054488 -0.000007010 0.000036799 8 6 0.000223471 -0.000054615 0.000098710 9 1 0.000020965 -0.000012196 0.000012826 10 6 -0.000040078 -0.000052579 -0.000118679 11 1 -0.000024968 -0.000003207 -0.000020360 12 6 -0.000057633 0.000050596 -0.000098497 13 1 -0.000020358 0.000012329 -0.000021166 14 6 0.000482190 0.000228536 0.000157157 15 6 0.000266283 0.000292911 0.000199921 16 1 0.000054673 0.000013058 0.000026380 17 1 0.000038999 0.000026274 0.000006701 18 1 0.000033670 0.000030219 0.000020928 19 1 0.000014691 0.000028841 0.000018543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089429 RMS 0.000251669 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008564492 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.58191 # 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 8 0 -2.123354 1.068178 -0.529253 2 16 0 -2.168396 -0.337726 -0.413090 3 8 0 -1.830042 -1.451961 -1.206280 4 6 0 0.945381 1.082830 0.457044 5 6 0 0.612708 -0.270511 0.973859 6 6 0 2.127928 1.201297 -0.411431 7 1 0 2.365659 2.202853 -0.771371 8 6 0 2.874287 0.134030 -0.755206 9 1 0 3.743842 0.222335 -1.404039 10 6 0 2.535444 -1.196311 -0.265095 11 1 0 3.171859 -2.022404 -0.580595 12 6 0 1.473304 -1.384444 0.542022 13 1 0 1.206566 -2.375302 0.910062 14 6 0 0.200807 2.168033 0.731533 15 6 0 -0.433959 -0.501859 1.789161 16 1 0 0.421567 3.152894 0.344488 17 1 0 -0.696709 2.148178 1.335374 18 1 0 -1.067502 0.276974 2.188703 19 1 0 -0.679981 -1.482552 2.168965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.411413 0.000000 3 O 2.625928 1.408955 0.000000 4 C 3.223373 3.531390 4.110326 0.000000 5 C 3.396685 3.108486 3.480784 1.486372 0.000000 6 C 4.254998 4.563660 4.830848 1.471971 2.526092 7 H 4.636524 5.209660 5.581283 2.186469 3.498027 8 C 5.089214 5.076243 4.984931 2.467883 2.875423 9 H 5.992052 6.020814 5.823277 3.469216 3.962485 10 C 5.186722 4.783846 4.473103 2.871283 2.467594 11 H 6.131364 5.602189 5.073057 3.959340 3.469108 12 C 4.483183 3.907664 3.738076 2.524552 1.472397 13 H 5.001754 4.158463 3.814767 3.497444 2.187894 14 C 2.863737 3.633470 4.580810 1.344396 2.484931 15 C 3.270186 2.808046 3.438664 2.487640 1.346756 16 H 3.403835 4.412058 5.355307 2.138274 3.486022 17 H 2.584289 3.376789 4.550324 2.145435 2.774045 18 H 3.021276 2.891219 3.885433 2.774841 2.144456 19 H 3.983708 3.192650 3.565930 3.486210 2.137374 6 7 8 9 10 6 C 0.000000 7 H 1.090499 0.000000 8 C 1.346957 2.130491 0.000000 9 H 2.134201 2.494415 1.088535 0.000000 10 C 2.436392 3.440851 1.457679 2.184027 0.000000 11 H 3.392736 4.305712 2.183860 2.458471 1.089493 12 C 2.832607 3.923009 2.439531 3.394736 1.347209 13 H 3.922666 5.013005 3.442551 4.305874 2.130007 14 C 2.440234 2.635625 3.673562 4.571597 4.214570 15 C 3.782408 4.659362 4.221688 5.308013 3.676899 16 H 2.700335 2.434587 4.042116 4.762670 4.873976 17 H 3.453474 3.717454 4.602100 5.561631 4.918731 18 H 4.222066 4.925205 4.921862 6.004981 4.601403 19 H 4.663244 5.612817 4.878210 5.936599 4.042961 11 12 13 14 15 11 H 0.000000 12 C 2.133624 0.000000 13 H 2.491781 1.090139 0.000000 14 C 5.301754 3.778260 4.656749 0.000000 15 C 4.574902 2.443760 2.640819 2.941059 0.000000 16 H 5.933262 4.661824 5.612223 1.080968 4.021968 17 H 6.002542 4.221111 4.925973 1.081921 2.701418 18 H 5.561325 3.453630 3.720332 2.703341 1.080551 19 H 4.763213 2.700594 2.437395 4.021040 1.080063 16 17 18 19 16 H 0.000000 17 H 1.800514 0.000000 18 H 3.726844 2.089751 0.000000 19 H 5.101910 3.725232 1.801803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070590 0.7193185 0.6236472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4950919229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120807944249E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-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 8 -0.000994708 -0.000275641 -0.000033006 2 16 -0.000755746 -0.000453174 -0.000352409 3 8 -0.000140556 -0.000087199 -0.000258656 4 6 0.000342339 0.000130083 0.000121348 5 6 0.000171813 0.000145320 0.000053657 6 6 0.000422839 0.000030850 0.000212967 7 1 0.000050581 -0.000008079 0.000035061 8 6 0.000218880 -0.000050332 0.000106482 9 1 0.000020896 -0.000011461 0.000014561 10 6 -0.000030940 -0.000043765 -0.000103611 11 1 -0.000022331 -0.000001794 -0.000017734 12 6 -0.000059834 0.000047667 -0.000100797 13 1 -0.000019644 0.000013104 -0.000021640 14 6 0.000435001 0.000206962 0.000122613 15 6 0.000233808 0.000268270 0.000162987 16 1 0.000049230 0.000011226 0.000021976 17 1 0.000035368 0.000024086 0.000003605 18 1 0.000030987 0.000027282 0.000018090 19 1 0.000012017 0.000026596 0.000014505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994708 RMS 0.000229228 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009511627 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.84772 # 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 8 0 -2.143368 1.063447 -0.529697 2 16 0 -2.176045 -0.342679 -0.416436 3 8 0 -1.832868 -1.453776 -1.211585 4 6 0 0.954374 1.086517 0.460216 5 6 0 0.617033 -0.266489 0.975243 6 6 0 2.139256 1.202419 -0.405568 7 1 0 2.382642 2.204146 -0.761198 8 6 0 2.880679 0.132721 -0.752368 9 1 0 3.751618 0.219102 -1.399623 10 6 0 2.534600 -1.197808 -0.267683 11 1 0 3.166404 -2.026062 -0.586728 12 6 0 1.471771 -1.383324 0.539071 13 1 0 1.199911 -2.374129 0.903513 14 6 0 0.212544 2.173491 0.734617 15 6 0 -0.427809 -0.494653 1.793474 16 1 0 0.437649 3.158477 0.350506 17 1 0 -0.686846 2.155067 1.335700 18 1 0 -1.058649 0.286119 2.193466 19 1 0 -0.676497 -1.474590 2.173366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.411059 0.000000 3 O 2.626366 1.408748 0.000000 4 C 3.252147 3.551147 4.125134 0.000000 5 C 3.413705 3.121516 3.491975 1.486498 0.000000 6 C 4.286676 4.583588 4.845907 1.472060 2.526162 7 H 4.673280 5.233241 5.599444 2.186526 3.498090 8 C 5.114379 5.090119 4.994535 2.467942 2.875430 9 H 6.018351 6.034853 5.832699 3.469292 3.962500 10 C 5.202432 4.789943 4.475628 2.871426 2.467647 11 H 6.143451 5.603976 5.070570 3.959459 3.469170 12 C 4.494239 3.911841 3.740374 2.524685 1.472462 13 H 5.004850 4.155254 3.810307 3.497552 2.187930 14 C 2.894996 3.655324 4.596573 1.344292 2.484957 15 C 3.281455 2.821902 3.453186 2.487590 1.346572 16 H 3.438830 4.435954 5.372919 2.138238 3.486096 17 H 2.606299 3.395060 4.563528 2.145198 2.773799 18 H 3.032569 2.907843 3.901413 2.774357 2.144144 19 H 3.987467 3.199522 3.577083 3.486243 2.137342 6 7 8 9 10 6 C 0.000000 7 H 1.090489 0.000000 8 C 1.346934 2.130474 0.000000 9 H 2.134190 2.494410 1.088548 0.000000 10 C 2.436472 3.440921 1.457737 2.184046 0.000000 11 H 3.392778 4.305738 2.183900 2.458463 1.089482 12 C 2.832657 3.923051 2.439514 3.394703 1.347172 13 H 3.922723 5.013054 3.442560 4.305867 2.129982 14 C 2.440333 2.635855 3.673528 4.571615 4.214523 15 C 3.782283 4.659238 4.221492 5.307818 3.676773 16 H 2.700607 2.435083 4.042267 4.762905 4.874072 17 H 3.453463 3.717680 4.601863 5.561467 4.918365 18 H 4.221514 4.924566 4.921359 6.004453 4.601166 19 H 4.663234 5.612762 4.878203 5.936586 4.043077 11 12 13 14 15 11 H 0.000000 12 C 2.133616 0.000000 13 H 2.491799 1.090147 0.000000 14 C 5.301650 3.778204 4.656636 0.000000 15 C 4.574816 2.443699 2.640820 2.941126 0.000000 16 H 5.933292 4.661858 5.612182 1.080931 4.022007 17 H 6.002092 4.220718 4.925470 1.081915 2.701421 18 H 5.561181 3.453562 3.720482 2.703025 1.080536 19 H 4.763416 2.700797 2.437746 4.021055 1.080018 16 17 18 19 16 H 0.000000 17 H 1.800535 0.000000 18 H 3.726373 2.089730 0.000000 19 H 5.101907 3.725078 1.801815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043878 0.7150898 0.6200546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1589928110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121917517995E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 8 -0.000906444 -0.000262575 -0.000007111 2 16 -0.000693266 -0.000415496 -0.000295555 3 8 -0.000131026 -0.000068285 -0.000238147 4 6 0.000313052 0.000118278 0.000102161 5 6 0.000152311 0.000132369 0.000037298 6 6 0.000395727 0.000027465 0.000200666 7 1 0.000046821 -0.000009126 0.000033560 8 6 0.000213313 -0.000046667 0.000112402 9 1 0.000020526 -0.000010840 0.000016030 10 6 -0.000022777 -0.000035716 -0.000090409 11 1 -0.000019911 -0.000000512 -0.000015459 12 6 -0.000060363 0.000044878 -0.000101902 13 1 -0.000018698 0.000013929 -0.000021940 14 6 0.000390760 0.000186712 0.000091502 15 6 0.000205541 0.000245113 0.000131610 16 1 0.000044151 0.000009527 0.000018120 17 1 0.000031934 0.000021935 0.000000541 18 1 0.000028533 0.000024471 0.000015504 19 1 0.000009816 0.000024540 0.000011132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906444 RMS 0.000208842 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010649532 at pt 143 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.11353 # 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 8 0 -2.163354 1.058598 -0.529624 2 16 0 -2.183746 -0.347687 -0.419491 3 8 0 -1.835755 -1.455384 -1.216957 4 6 0 0.963372 1.090181 0.463142 5 6 0 0.621235 -0.262456 0.976284 6 6 0 2.150890 1.203530 -0.399504 7 1 0 2.400076 2.205397 -0.750662 8 6 0 2.887499 0.131444 -0.749099 9 1 0 3.760093 0.215914 -1.394398 10 6 0 2.533915 -1.199243 -0.270140 11 1 0 3.161151 -2.029624 -0.592617 12 6 0 1.470081 -1.382175 0.535825 13 1 0 1.192859 -2.372921 0.896388 14 6 0 0.224073 2.178884 0.737069 15 6 0 -0.421892 -0.487450 1.797303 16 1 0 0.453515 3.163929 0.355782 17 1 0 -0.677304 2.161942 1.335205 18 1 0 -1.049828 0.295282 2.198003 19 1 0 -0.673384 -1.466658 2.177107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.410739 0.000000 3 O 2.626758 1.408560 0.000000 4 C 3.280701 3.570835 4.139777 0.000000 5 C 3.430288 3.134226 3.502882 1.486607 0.000000 6 C 4.318638 4.603884 4.861213 1.472143 2.526213 7 H 4.710509 5.257313 5.617919 2.186583 3.498131 8 C 5.139932 5.104482 5.004602 2.467989 2.875423 9 H 6.045260 6.049571 5.842793 3.469358 3.962499 10 C 5.218190 4.796226 4.478402 2.871545 2.467688 11 H 6.155602 5.605962 5.068394 3.959551 3.469222 12 C 4.504931 3.915770 3.742480 2.524794 1.472520 13 H 5.007294 4.151454 3.805338 3.497634 2.187966 14 C 2.925638 3.676791 4.611834 1.344199 2.484976 15 C 3.292042 2.835108 3.467228 2.487541 1.346406 16 H 3.473380 4.459557 5.390021 2.138203 3.486154 17 H 2.627413 3.412707 4.576089 2.144990 2.773578 18 H 3.043442 2.924117 3.917202 2.773911 2.143857 19 H 3.990403 3.205559 3.587604 3.486269 2.137315 6 7 8 9 10 6 C 0.000000 7 H 1.090478 0.000000 8 C 1.346915 2.130461 0.000000 9 H 2.134182 2.494410 1.088561 0.000000 10 C 2.436547 3.440986 1.457790 2.184064 0.000000 11 H 3.392817 4.305766 2.183939 2.458460 1.089472 12 C 2.832704 3.923087 2.439497 3.394672 1.347139 13 H 3.922775 5.013097 3.442568 4.305863 2.129962 14 C 2.440437 2.636102 3.673492 4.571634 4.214449 15 C 3.782140 4.659083 4.221287 5.307605 3.676651 16 H 2.700870 2.435590 4.042401 4.763127 4.874127 17 H 3.453469 3.717929 4.601637 5.561317 4.917989 18 H 4.220966 4.923922 4.920854 6.003914 4.600929 19 H 4.663191 5.612662 4.878165 5.936531 4.043178 11 12 13 14 15 11 H 0.000000 12 C 2.133609 0.000000 13 H 2.491819 1.090154 0.000000 14 C 5.301512 3.778118 4.656485 0.000000 15 C 4.574737 2.443650 2.640846 2.941207 0.000000 16 H 5.933275 4.661855 5.612093 1.080897 4.022050 17 H 6.001621 4.220312 4.924941 1.081912 2.701489 18 H 5.561034 3.453497 3.720639 2.702797 1.080525 19 H 4.763608 2.700997 2.438117 4.021084 1.079976 16 17 18 19 16 H 0.000000 17 H 1.800556 0.000000 18 H 3.725984 2.089884 0.000000 19 H 5.101908 3.724990 1.801827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021574 0.7108920 0.6164395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8311233458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122929310500E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 8 -0.000824139 -0.000249232 0.000015551 2 16 -0.000636491 -0.000379525 -0.000247127 3 8 -0.000122818 -0.000051536 -0.000218509 4 6 0.000285881 0.000107200 0.000084975 5 6 0.000135096 0.000120137 0.000023457 6 6 0.000369940 0.000024469 0.000189695 7 1 0.000043194 -0.000010175 0.000032284 8 6 0.000207050 -0.000043518 0.000116870 9 1 0.000019900 -0.000010324 0.000017299 10 6 -0.000015481 -0.000028347 -0.000078821 11 1 -0.000017684 0.000000662 -0.000013488 12 6 -0.000059495 0.000042182 -0.000102097 13 1 -0.000017566 0.000014792 -0.000022111 14 6 0.000349168 0.000167638 0.000063243 15 6 0.000181004 0.000223347 0.000105061 16 1 0.000039390 0.000007956 0.000014706 17 1 0.000028731 0.000019830 -0.000002493 18 1 0.000026298 0.000021798 0.000013176 19 1 0.000008022 0.000022646 0.000008328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824139 RMS 0.000190286 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012011347 at pt 191 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37934 # 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 8 0 -2.183267 1.053647 -0.529004 2 16 0 -2.191506 -0.352733 -0.422266 3 8 0 -1.838717 -1.456777 -1.222385 4 6 0 0.972356 1.093811 0.465810 5 6 0 0.625319 -0.258429 0.976984 6 6 0 2.162829 1.204630 -0.393214 7 1 0 2.417962 2.206610 -0.739715 8 6 0 2.894754 0.130203 -0.745388 9 1 0 3.769274 0.212778 -1.388339 10 6 0 2.533404 -1.200613 -0.272469 11 1 0 3.156122 -2.033080 -0.598276 12 6 0 1.468257 -1.381000 0.532284 13 1 0 1.185444 -2.371678 0.888686 14 6 0 0.235335 2.184183 0.738825 15 6 0 -0.416189 -0.480269 1.800665 16 1 0 0.469102 3.169229 0.360267 17 1 0 -0.668192 2.168745 1.333748 18 1 0 -1.041044 0.304433 2.202304 19 1 0 -0.670599 -1.458775 2.180223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.410450 0.000000 3 O 2.627113 1.408390 0.000000 4 C 3.308962 3.590431 4.154231 0.000000 5 C 3.446404 3.146632 3.513507 1.486703 0.000000 6 C 4.350837 4.624549 4.876780 1.472219 2.526247 7 H 4.748161 5.281875 5.636727 2.186639 3.498149 8 C 5.165836 5.119343 5.015155 2.468026 2.875402 9 H 6.072748 6.064981 5.853591 3.469414 3.962479 10 C 5.233974 4.802719 4.481451 2.871639 2.467718 11 H 6.167800 5.608179 5.066563 3.959616 3.469265 12 C 4.515248 3.919485 3.744420 2.524881 1.472571 13 H 5.009083 4.147110 3.799897 3.497691 2.188003 14 C 2.955527 3.697788 4.626513 1.344116 2.484987 15 C 3.301942 2.847708 3.480802 2.487493 1.346255 16 H 3.507357 4.482791 5.406547 2.138169 3.486199 17 H 2.647403 3.429566 4.587849 2.144808 2.773378 18 H 3.053856 2.940034 3.932764 2.773501 2.143592 19 H 3.992536 3.210831 3.597533 3.486288 2.137292 6 7 8 9 10 6 C 0.000000 7 H 1.090468 0.000000 8 C 1.346898 2.130453 0.000000 9 H 2.134176 2.494418 1.088573 0.000000 10 C 2.436617 3.441049 1.457840 2.184082 0.000000 11 H 3.392853 4.305794 2.183976 2.458462 1.089463 12 C 2.832747 3.923119 2.439482 3.394643 1.347110 13 H 3.922821 5.013134 3.442578 4.305860 2.129946 14 C 2.440547 2.636370 3.673449 4.571650 4.214342 15 C 3.781973 4.658891 4.221067 5.307369 3.676531 16 H 2.701128 2.436114 4.042516 4.763335 4.874138 17 H 3.453491 3.718203 4.601418 5.561175 4.917594 18 H 4.220411 4.923259 4.920340 6.003356 4.600690 19 H 4.663113 5.612512 4.878093 5.936430 4.043264 11 12 13 14 15 11 H 0.000000 12 C 2.133604 0.000000 13 H 2.491842 1.090160 0.000000 14 C 5.301334 3.778000 4.656289 0.000000 15 C 4.574664 2.443612 2.640901 2.941308 0.000000 16 H 5.933204 4.661811 5.611953 1.080865 4.022104 17 H 6.001120 4.219887 4.924377 1.081912 2.701628 18 H 5.560883 3.453439 3.720808 2.702661 1.080516 19 H 4.763789 2.701195 2.438515 4.021130 1.079936 16 17 18 19 16 H 0.000000 17 H 1.800575 0.000000 18 H 3.725681 2.090231 0.000000 19 H 5.101919 3.724973 1.801838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003770 0.7067253 0.6128066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5117809601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123851969652E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 8 -0.000747444 -0.000235657 0.000035367 2 16 -0.000584877 -0.000345423 -0.000205716 3 8 -0.000115806 -0.000036579 -0.000199879 4 6 0.000260655 0.000096876 0.000069489 5 6 0.000119899 0.000108569 0.000011772 6 6 0.000345418 0.000021851 0.000179970 7 1 0.000039686 -0.000011241 0.000031223 8 6 0.000200358 -0.000040845 0.000120241 9 1 0.000019056 -0.000009902 0.000018438 10 6 -0.000008915 -0.000021560 -0.000068592 11 1 -0.000015637 0.000001735 -0.000011786 12 6 -0.000057494 0.000039545 -0.000101652 13 1 -0.000016284 0.000015688 -0.000022199 14 6 0.000310023 0.000149590 0.000037363 15 6 0.000159787 0.000202904 0.000082686 16 1 0.000034914 0.000006512 0.000011658 17 1 0.000025814 0.000017780 -0.000005496 18 1 0.000024265 0.000019265 0.000011092 19 1 0.000006581 0.000020892 0.000006018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747444 RMS 0.000173384 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013629285 at pt 191 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64515 # 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 8 0 -2.203056 1.048615 -0.527806 2 16 0 -2.199330 -0.357798 -0.424767 3 8 0 -1.841775 -1.457943 -1.227856 4 6 0 0.981303 1.097390 0.468205 5 6 0 0.629287 -0.254423 0.977343 6 6 0 2.175073 1.205719 -0.386673 7 1 0 2.436299 2.207788 -0.728306 8 6 0 2.902452 0.129003 -0.741213 9 1 0 3.779177 0.209707 -1.381411 10 6 0 2.533085 -1.201915 -0.274673 11 1 0 3.151343 -2.036419 -0.603717 12 6 0 1.466318 -1.379802 0.528446 13 1 0 1.177700 -2.370401 0.880400 14 6 0 0.246260 2.189356 0.739812 15 6 0 -0.410678 -0.473137 1.803579 16 1 0 0.484332 3.174350 0.363896 17 1 0 -0.659629 2.175417 1.331176 18 1 0 -1.032298 0.313537 2.206364 19 1 0 -0.668099 -1.450961 2.182754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.410187 0.000000 3 O 2.627438 1.408233 0.000000 4 C 3.336849 3.609902 4.168467 0.000000 5 C 3.462016 3.158745 3.523849 1.486787 0.000000 6 C 4.383220 4.645582 4.892622 1.472290 2.526263 7 H 4.786178 5.306922 5.655887 2.186695 3.498144 8 C 5.192056 5.134714 5.026222 2.468052 2.875366 9 H 6.100781 6.081100 5.865129 3.469462 3.962442 10 C 5.249762 4.809451 4.484809 2.871707 2.467738 11 H 6.180032 5.610659 5.065117 3.959653 3.469297 12 C 4.525173 3.923020 3.746223 2.524945 1.472618 13 H 5.010213 4.142266 3.794015 3.497721 2.188040 14 C 2.984509 3.718218 4.640517 1.344042 2.484992 15 C 3.311149 2.859738 3.493921 2.487446 1.346116 16 H 3.540612 4.505563 5.422415 2.138136 3.486232 17 H 2.666021 3.445460 4.598633 2.144649 2.773198 18 H 3.063773 2.955589 3.948071 2.773123 2.143348 19 H 3.993885 3.215407 3.606914 3.486302 2.137272 6 7 8 9 10 6 C 0.000000 7 H 1.090457 0.000000 8 C 1.346883 2.130449 0.000000 9 H 2.134173 2.494433 1.088584 0.000000 10 C 2.436682 3.441109 1.457888 2.184100 0.000000 11 H 3.392885 4.305823 2.184012 2.458469 1.089454 12 C 2.832788 3.923148 2.439469 3.394615 1.347084 13 H 3.922864 5.013165 3.442589 4.305860 2.129935 14 C 2.440662 2.636661 3.673397 4.571663 4.214199 15 C 3.781781 4.658656 4.220826 5.307101 3.676410 16 H 2.701383 2.436662 4.042612 4.763530 4.874101 17 H 3.453528 3.718505 4.601199 5.561038 4.917169 18 H 4.219841 4.922565 4.919809 6.002767 4.600445 19 H 4.662996 5.612308 4.877982 5.936275 4.043334 11 12 13 14 15 11 H 0.000000 12 C 2.133600 0.000000 13 H 2.491869 1.090165 0.000000 14 C 5.301109 3.777844 4.656043 0.000000 15 C 4.574595 2.443587 2.640988 2.941434 0.000000 16 H 5.933072 4.661724 5.611756 1.080835 4.022175 17 H 6.000574 4.219432 4.923764 1.081915 2.701848 18 H 5.560728 3.453388 3.720994 2.702625 1.080511 19 H 4.763960 2.701395 2.438949 4.021199 1.079898 16 17 18 19 16 H 0.000000 17 H 1.800595 0.000000 18 H 3.725467 2.090798 0.000000 19 H 5.101945 3.725034 1.801847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990594 0.7025897 0.6091612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2013325683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124693460737E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 8 -0.000676125 -0.000221901 0.000052688 2 16 -0.000537936 -0.000313295 -0.000170142 3 8 -0.000109880 -0.000023140 -0.000182361 4 6 0.000237216 0.000087362 0.000055431 5 6 0.000106468 0.000097625 0.000001889 6 6 0.000322094 0.000019607 0.000171423 7 1 0.000036275 -0.000012336 0.000030368 8 6 0.000193480 -0.000038617 0.000122826 9 1 0.000018019 -0.000009572 0.000019508 10 6 -0.000002962 -0.000015279 -0.000059503 11 1 -0.000013734 0.000002719 -0.000010305 12 6 -0.000054579 0.000036933 -0.000100810 13 1 -0.000014886 0.000016621 -0.000022243 14 6 0.000273227 0.000132437 0.000013519 15 6 0.000141515 0.000183730 0.000063917 16 1 0.000030696 0.000005189 0.000008911 17 1 0.000023238 0.000015784 -0.000008489 18 1 0.000022434 0.000016883 0.000009247 19 1 0.000005440 0.000019253 0.000004127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676125 RMS 0.000158008 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015555066 at pt 191 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.91095 # 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 8 0 -2.222664 1.043526 -0.525995 2 16 0 -2.207224 -0.362858 -0.426995 3 8 0 -1.844947 -1.458868 -1.233364 4 6 0 0.990183 1.100902 0.470305 5 6 0 0.633144 -0.250458 0.977357 6 6 0 2.187619 1.206795 -0.379853 7 1 0 2.455081 2.208935 -0.716380 8 6 0 2.910606 0.127852 -0.736549 9 1 0 3.789824 0.206716 -1.373567 10 6 0 2.532981 -1.203145 -0.276748 11 1 0 3.146847 -2.039627 -0.608945 12 6 0 1.464287 -1.378587 0.524306 13 1 0 1.169661 -2.369098 0.871514 14 6 0 0.256768 2.194366 0.739943 15 6 0 -0.405336 -0.466082 1.806062 16 1 0 0.499112 3.179261 0.366588 17 1 0 -0.651739 2.181893 1.327322 18 1 0 -1.023587 0.322554 2.210185 19 1 0 -0.665834 -1.443245 2.184738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.409950 0.000000 3 O 2.627740 1.408088 0.000000 4 C 3.364267 3.629208 4.182448 0.000000 5 C 3.477082 3.170571 3.533903 1.486860 0.000000 6 C 4.415723 4.666977 4.908751 1.472356 2.526262 7 H 4.824492 5.332443 5.675411 2.186752 3.498116 8 C 5.218550 5.150612 5.037837 2.468066 2.875314 9 H 6.129327 6.097950 5.877455 3.469499 3.962384 10 C 5.265531 4.816451 4.488515 2.871749 2.467747 11 H 6.192283 5.613442 5.064109 3.959659 3.469321 12 C 4.534686 3.926407 3.747917 2.524986 1.472661 13 H 5.010679 4.136964 3.787729 3.497724 2.188078 14 C 3.012411 3.737967 4.653737 1.343974 2.484992 15 C 3.319652 2.871236 3.506596 2.487400 1.345989 16 H 3.572972 4.527763 5.437527 2.138103 3.486255 17 H 2.682996 3.460191 4.608253 2.144511 2.773037 18 H 3.073153 2.970774 3.963095 2.772774 2.143120 19 H 3.994474 3.219357 3.615794 3.486310 2.137254 6 7 8 9 10 6 C 0.000000 7 H 1.090445 0.000000 8 C 1.346871 2.130450 0.000000 9 H 2.134172 2.494457 1.088594 0.000000 10 C 2.436743 3.441168 1.457934 2.184119 0.000000 11 H 3.392914 4.305853 2.184047 2.458481 1.089445 12 C 2.832828 3.923174 2.439458 3.394589 1.347061 13 H 3.922903 5.013192 3.442603 4.305864 2.129928 14 C 2.440783 2.636980 3.673331 4.571669 4.214010 15 C 3.781555 4.658371 4.220558 5.306795 3.676285 16 H 2.701638 2.437245 4.042686 4.763711 4.874011 17 H 3.453580 3.718841 4.600973 5.560900 4.916703 18 H 4.219244 4.921823 4.919250 6.002135 4.600192 19 H 4.662835 5.612042 4.877827 5.936059 4.043387 11 12 13 14 15 11 H 0.000000 12 C 2.133598 0.000000 13 H 2.491902 1.090169 0.000000 14 C 5.300826 3.777644 4.655737 0.000000 15 C 4.574529 2.443575 2.641111 2.941594 0.000000 16 H 5.932871 4.661589 5.611494 1.080806 4.022268 17 H 5.999969 4.218937 4.923086 1.081922 2.702162 18 H 5.560567 3.453344 3.721204 2.702702 1.080507 19 H 4.764124 2.701598 2.439427 4.021298 1.079862 16 17 18 19 16 H 0.000000 17 H 1.800614 0.000000 18 H 3.725350 2.091617 0.000000 19 H 5.101993 3.725183 1.801855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982214 0.6984864 0.6055093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9002498440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000532 0.000275 0.000106 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125461269477E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 8 -0.000610008 -0.000208064 0.000067830 2 16 -0.000495266 -0.000283223 -0.000139464 3 8 -0.000104944 -0.000010962 -0.000165986 4 6 0.000215445 0.000078761 0.000042587 5 6 0.000094595 0.000087283 -0.000006466 6 6 0.000299881 0.000017752 0.000163992 7 1 0.000032951 -0.000013466 0.000029708 8 6 0.000186647 -0.000036818 0.000124887 9 1 0.000016799 -0.000009333 0.000020567 10 6 0.000002456 -0.000009445 -0.000051354 11 1 -0.000011959 0.000003609 -0.000009021 12 6 -0.000050910 0.000034327 -0.000099778 13 1 -0.000013394 0.000017594 -0.000022279 14 6 0.000238709 0.000116022 -0.000008589 15 6 0.000125852 0.000165782 0.000048225 16 1 0.000026729 0.000003986 0.000006416 17 1 0.000021075 0.000013833 -0.000011493 18 1 0.000020786 0.000014648 0.000007616 19 1 0.000004555 0.000017714 0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610008 RMS 0.000144063 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017851128 at pt 287 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.17675 # 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 8 0 -2.242025 1.038409 -0.523533 2 16 0 -2.215189 -0.367892 -0.428947 3 8 0 -1.848257 -1.459532 -1.238896 4 6 0 0.998962 1.104325 0.472083 5 6 0 0.636888 -0.246557 0.977020 6 6 0 2.200458 1.207860 -0.372727 7 1 0 2.474292 2.210055 -0.703884 8 6 0 2.919231 0.126759 -0.731363 9 1 0 3.801241 0.203825 -1.364747 10 6 0 2.533118 -1.204296 -0.278690 11 1 0 3.142677 -2.042688 -0.613960 12 6 0 1.462188 -1.377365 0.519855 13 1 0 1.161362 -2.367774 0.862010 14 6 0 0.266771 2.199170 0.739121 15 6 0 -0.400143 -0.459138 1.808131 16 1 0 0.513336 3.183924 0.368243 17 1 0 -0.644657 2.188100 1.322007 18 1 0 -1.014908 0.331440 2.213767 19 1 0 -0.663756 -1.435658 2.186211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.409734 0.000000 3 O 2.628023 1.407954 0.000000 4 C 3.391105 3.648293 4.196125 0.000000 5 C 3.491552 3.182108 3.543662 1.486923 0.000000 6 C 4.448271 4.688720 4.925172 1.472419 2.526241 7 H 4.863016 5.358417 5.695308 2.186810 3.498061 8 C 5.245270 5.167050 5.050034 2.468067 2.875243 9 H 6.158347 6.115555 5.890621 3.469527 3.962303 10 C 5.281255 4.823750 4.492614 2.871763 2.467743 11 H 6.204542 5.616573 5.063599 3.959633 3.469334 12 C 4.543767 3.929677 3.749534 2.525005 1.472700 13 H 5.010475 4.131246 3.781074 3.497698 2.188119 14 C 3.039033 3.756903 4.666047 1.343912 2.484988 15 C 3.327437 2.882228 3.518835 2.487355 1.345872 16 H 3.604236 4.549259 5.451761 2.138070 3.486269 17 H 2.698035 3.473544 4.616503 2.144393 2.772892 18 H 3.081952 2.985578 3.977805 2.772450 2.142907 19 H 3.994327 3.222750 3.624220 3.486313 2.137237 6 7 8 9 10 6 C 0.000000 7 H 1.090433 0.000000 8 C 1.346861 2.130457 0.000000 9 H 2.134173 2.494492 1.088603 0.000000 10 C 2.436801 3.441226 1.457979 2.184139 0.000000 11 H 3.392938 4.305885 2.184081 2.458497 1.089436 12 C 2.832867 3.923197 2.439449 3.394563 1.347040 13 H 3.922940 5.013215 3.442620 4.305871 2.129927 14 C 2.440912 2.637334 3.673249 4.571667 4.213769 15 C 3.781290 4.658024 4.220255 5.306439 3.676152 16 H 2.701897 2.437873 4.042737 4.763881 4.873860 17 H 3.453647 3.719215 4.600735 5.560756 4.916181 18 H 4.218606 4.921015 4.918651 6.001444 4.599924 19 H 4.662625 5.611703 4.877620 5.935773 4.043422 11 12 13 14 15 11 H 0.000000 12 C 2.133597 0.000000 13 H 2.491942 1.090172 0.000000 14 C 5.300474 3.777394 4.655360 0.000000 15 C 4.574464 2.443577 2.641275 2.941796 0.000000 16 H 5.932590 4.661402 5.611158 1.080780 4.022390 17 H 5.999286 4.218387 4.922326 1.081933 2.702587 18 H 5.560398 3.453310 3.721445 2.702905 1.080505 19 H 4.764281 2.701810 2.439961 4.021433 1.079827 16 17 18 19 16 H 0.000000 17 H 1.800633 0.000000 18 H 3.725339 2.092727 0.000000 19 H 5.102067 3.725431 1.801860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978837 0.6944181 0.6018585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6091494839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000024 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126162559449E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-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 8 -0.000548963 -0.000194202 0.000081087 2 16 -0.000456522 -0.000255274 -0.000112882 3 8 -0.000100913 0.000000123 -0.000150793 4 6 0.000195217 0.000071202 0.000030789 5 6 0.000084095 0.000077538 -0.000013548 6 6 0.000278714 0.000016305 0.000157658 7 1 0.000029692 -0.000014629 0.000029234 8 6 0.000180023 -0.000035444 0.000126627 9 1 0.000015400 -0.000009186 0.000021667 10 6 0.000007423 -0.000003998 -0.000043971 11 1 -0.000010287 0.000004406 -0.000007899 12 6 -0.000046624 0.000031713 -0.000098737 13 1 -0.000011826 0.000018608 -0.000022334 14 6 0.000206475 0.000100175 -0.000029209 15 6 0.000112490 0.000149028 0.000035152 16 1 0.000023005 0.000002899 0.000004135 17 1 0.000019403 0.000011915 -0.000014535 18 1 0.000019313 0.000012567 0.000006183 19 1 0.000003884 0.000016254 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548963 RMS 0.000131482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020595145 at pt 287 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44253 # 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 8 0 -2.261061 1.033297 -0.520382 2 16 0 -2.223223 -0.372871 -0.430618 3 8 0 -1.851725 -1.459912 -1.244443 4 6 0 1.007597 1.107637 0.473509 5 6 0 0.640520 -0.242747 0.976324 6 6 0 2.213575 1.208911 -0.365271 7 1 0 2.493905 2.211150 -0.690769 8 6 0 2.928338 0.125734 -0.725621 9 1 0 3.813452 0.201058 -1.354885 10 6 0 2.533525 -1.205361 -0.280489 11 1 0 3.138881 -2.045581 -0.618757 12 6 0 1.460046 -1.376146 0.515088 13 1 0 1.152846 -2.366443 0.851866 14 6 0 0.276167 2.203721 0.737238 15 6 0 -0.395076 -0.452347 1.809800 16 1 0 0.526882 3.188296 0.368752 17 1 0 -0.638523 2.193958 1.315048 18 1 0 -1.006259 0.340142 2.217112 19 1 0 -0.661812 -1.428240 2.187209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.409538 0.000000 3 O 2.628290 1.407829 0.000000 4 C 3.417232 3.667090 4.209440 0.000000 5 C 3.505366 3.193343 3.553109 1.486978 0.000000 6 C 4.480767 4.710784 4.941885 1.472478 2.526201 7 H 4.901640 5.384806 5.715571 2.186869 3.497977 8 C 5.272158 5.184035 5.062850 2.468054 2.875153 9 H 6.187788 6.133931 5.904680 3.469543 3.962195 10 C 5.296904 4.831380 4.497157 2.871747 2.467726 11 H 6.216795 5.620099 5.063659 3.959571 3.469337 12 C 4.552389 3.932860 3.751105 2.524998 1.472737 13 H 5.009596 4.125159 3.774090 3.497639 2.188162 14 C 3.064152 3.774872 4.677306 1.343854 2.484979 15 C 3.334485 2.892734 3.530640 2.487310 1.345762 16 H 3.634172 4.569899 5.464980 2.138038 3.486275 17 H 2.710824 3.485288 4.623161 2.144293 2.772763 18 H 3.090124 2.999977 3.992164 2.772150 2.142708 19 H 3.993471 3.225651 3.632236 3.486311 2.137220 6 7 8 9 10 6 C 0.000000 7 H 1.090420 0.000000 8 C 1.346852 2.130470 0.000000 9 H 2.134176 2.494538 1.088611 0.000000 10 C 2.436856 3.441285 1.458024 2.184160 0.000000 11 H 3.392958 4.305919 2.184115 2.458520 1.089427 12 C 2.832907 3.923219 2.439444 3.394539 1.347022 13 H 3.922974 5.013234 3.442642 4.305884 2.129933 14 C 2.441050 2.637731 3.673146 4.571654 4.213464 15 C 3.780975 4.657603 4.219907 5.306023 3.676009 16 H 2.702164 2.438562 4.042763 4.764038 4.873639 17 H 3.453730 3.719637 4.600476 5.560600 4.915587 18 H 4.217914 4.920121 4.917998 6.000677 4.599638 19 H 4.662357 5.611280 4.877355 5.935405 4.043438 11 12 13 14 15 11 H 0.000000 12 C 2.133597 0.000000 13 H 2.491991 1.090174 0.000000 14 C 5.300040 3.777085 4.654901 0.000000 15 C 4.574400 2.443596 2.641489 2.942049 0.000000 16 H 5.932216 4.661153 5.610736 1.080754 4.022550 17 H 5.998506 4.217768 4.921463 1.081950 2.703142 18 H 5.560218 3.453287 3.721725 2.703251 1.080503 19 H 4.764433 2.702033 2.440563 4.021612 1.079793 16 17 18 19 16 H 0.000000 17 H 1.800653 0.000000 18 H 3.725444 2.094178 0.000000 19 H 5.102175 3.725792 1.801864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980703 0.6903894 0.5982183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3288214640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126804284710E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-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 8 -0.000492849 -0.000180433 0.000092744 2 16 -0.000421446 -0.000229464 -0.000089774 3 8 -0.000097703 0.000010265 -0.000136786 4 6 0.000176420 0.000064851 0.000019888 5 6 0.000074794 0.000068411 -0.000019578 6 6 0.000258527 0.000015284 0.000152419 7 1 0.000026485 -0.000015814 0.000028939 8 6 0.000173746 -0.000034464 0.000128193 9 1 0.000013807 -0.000009129 0.000022846 10 6 0.000011969 0.000001077 -0.000037199 11 1 -0.000008704 0.000005099 -0.000006927 12 6 -0.000041781 0.000029085 -0.000097822 13 1 -0.000010194 0.000019657 -0.000022419 14 6 0.000176570 0.000084702 -0.000048523 15 6 0.000101151 0.000133436 0.000024279 16 1 0.000019524 0.000001925 0.000002034 17 1 0.000018299 0.000010006 -0.000017655 18 1 0.000018000 0.000010646 0.000004925 19 1 0.000003386 0.000014859 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492849 RMS 0.000120221 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023880759 at pt 287 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70831 # 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 8 0 -2.279681 1.028231 -0.516505 2 16 0 -2.231317 -0.377762 -0.431997 3 8 0 -1.855372 -1.459983 -1.249991 4 6 0 1.016039 1.110809 0.474548 5 6 0 0.644035 -0.239060 0.975259 6 6 0 2.226942 1.209948 -0.357465 7 1 0 2.513872 2.212224 -0.676993 8 6 0 2.937934 0.124791 -0.719287 9 1 0 3.826476 0.198443 -1.343913 10 6 0 2.534238 -1.206334 -0.282134 11 1 0 3.135519 -2.048285 -0.623322 12 6 0 1.457889 -1.374943 0.509997 13 1 0 1.144162 -2.365118 0.841066 14 6 0 0.284848 2.207963 0.734184 15 6 0 -0.390118 -0.445755 1.811082 16 1 0 0.539612 3.192330 0.367997 17 1 0 -0.633478 2.199379 1.306259 18 1 0 -0.997645 0.348601 2.220221 19 1 0 -0.659949 -1.421041 2.187769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.409360 0.000000 3 O 2.628545 1.407711 0.000000 4 C 3.442496 3.685511 4.222323 0.000000 5 C 3.518452 3.204256 3.562222 1.487025 0.000000 6 C 4.513088 4.733123 4.958873 1.472535 2.526137 7 H 4.940217 5.411550 5.736177 2.186931 3.497859 8 C 5.299135 5.201563 5.076312 2.468026 2.875038 9 H 6.217581 6.153086 5.919679 3.469549 3.962057 10 C 5.312440 4.839370 4.502195 2.871697 2.467695 11 H 6.229025 5.624072 5.064367 3.959468 3.469329 12 C 4.560524 3.935984 3.752665 2.524965 1.472771 13 H 5.008045 4.118753 3.766828 3.497544 2.188208 14 C 3.087524 3.791707 4.687358 1.343800 2.484966 15 C 3.340770 2.902765 3.542005 2.487266 1.345659 16 H 3.662525 4.589510 5.477030 2.138005 3.486274 17 H 2.721037 3.495180 4.627999 2.144209 2.772650 18 H 3.097609 3.013936 4.006125 2.771869 2.142520 19 H 3.991937 3.228127 3.639882 3.486305 2.137202 6 7 8 9 10 6 C 0.000000 7 H 1.090406 0.000000 8 C 1.346844 2.130491 0.000000 9 H 2.134182 2.494599 1.088618 0.000000 10 C 2.436908 3.441346 1.458070 2.184183 0.000000 11 H 3.392974 4.305956 2.184149 2.458548 1.089417 12 C 2.832947 3.923239 2.439442 3.394515 1.347006 13 H 3.923007 5.013249 3.442669 4.305902 2.129946 14 C 2.441200 2.638178 3.673016 4.571628 4.213084 15 C 3.780602 4.657094 4.219505 5.305530 3.675852 16 H 2.702446 2.439327 4.042762 4.764186 4.873340 17 H 3.453831 3.720116 4.600189 5.560427 4.914905 18 H 4.217149 4.919115 4.917274 5.999812 4.599326 19 H 4.662022 5.610758 4.877021 5.934940 4.043432 11 12 13 14 15 11 H 0.000000 12 C 2.133599 0.000000 13 H 2.492052 1.090174 0.000000 14 C 5.299509 3.776705 4.654343 0.000000 15 C 4.574335 2.443633 2.641760 2.942365 0.000000 16 H 5.931736 4.660834 5.610214 1.080729 4.022755 17 H 5.997605 4.217063 4.920471 1.081973 2.703850 18 H 5.560022 3.453276 3.722052 2.703761 1.080502 19 H 4.764583 2.702273 2.441251 4.021843 1.079761 16 17 18 19 16 H 0.000000 17 H 1.800674 0.000000 18 H 3.725680 2.096026 0.000000 19 H 5.102323 3.726285 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988064 0.6864075 0.5946005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0602495870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127393260835E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000441513 -0.000166808 0.000103064 2 16 -0.000389833 -0.000205826 -0.000069583 3 8 -0.000095236 0.000019550 -0.000123992 4 6 0.000158915 0.000059892 0.000009809 5 6 0.000066591 0.000059897 -0.000024740 6 6 0.000239243 0.000014692 0.000148246 7 1 0.000023335 -0.000016995 0.000028808 8 6 0.000167909 -0.000033831 0.000129698 9 1 0.000012018 -0.000009149 0.000024136 10 6 0.000016142 0.000005801 -0.000030897 11 1 -0.000007196 0.000005681 -0.000006074 12 6 -0.000036477 0.000026465 -0.000097135 13 1 -0.000008512 0.000020721 -0.000022552 14 6 0.000149072 0.000069383 -0.000066720 15 6 0.000091552 0.000118985 0.000015237 16 1 0.000016294 0.000001050 0.000000085 17 1 0.000017839 0.000008086 -0.000020883 18 1 0.000016826 0.000008891 0.000003817 19 1 0.000003034 0.000013515 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441513 RMS 0.000110245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027802879 at pt 287 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97407 # 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 8 0 -2.297780 1.023256 -0.511869 2 16 0 -2.239456 -0.382531 -0.433074 3 8 0 -1.859218 -1.459721 -1.255520 4 6 0 1.024230 1.113811 0.475163 5 6 0 0.647427 -0.235533 0.973816 6 6 0 2.240514 1.210968 -0.349297 7 1 0 2.534120 2.213280 -0.662531 8 6 0 2.948017 0.123945 -0.712330 9 1 0 3.840317 0.196011 -1.331773 10 6 0 2.535289 -1.207205 -0.283607 11 1 0 3.132657 -2.050772 -0.627636 12 6 0 1.455752 -1.373770 0.504585 13 1 0 1.135371 -2.363815 0.829604 14 6 0 0.292703 2.211838 0.729850 15 6 0 -0.385256 -0.439418 1.811987 16 1 0 0.551383 3.195971 0.365859 17 1 0 -0.629658 2.204268 1.295469 18 1 0 -0.989077 0.356748 2.223089 19 1 0 -0.658116 -1.414115 2.187923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.409201 0.000000 3 O 2.628789 1.407600 0.000000 4 C 3.466725 3.703454 4.234690 0.000000 5 C 3.530730 3.214816 3.570973 1.487065 0.000000 6 C 4.545083 4.755669 4.976106 1.472590 2.526048 7 H 4.978566 5.438558 5.757083 2.186995 3.497703 8 C 5.326100 5.219615 5.090439 2.467981 2.874896 9 H 6.247625 6.173007 5.935652 3.469542 3.961883 10 C 5.327816 4.847744 4.507780 2.871610 2.467647 11 H 6.241209 5.628542 5.065807 3.959320 3.469309 12 C 4.568141 3.939077 3.754249 2.524903 1.472804 13 H 5.005829 4.112092 3.759348 3.497408 2.188258 14 C 3.108890 3.807226 4.696042 1.343749 2.484949 15 C 3.346262 2.912317 3.552912 2.487220 1.345561 16 H 3.689015 4.607901 5.487745 2.137972 3.486267 17 H 2.728349 3.502975 4.630786 2.144142 2.772550 18 H 3.104341 3.027405 4.019631 2.771605 2.142341 19 H 3.989756 3.230236 3.647195 3.486293 2.137184 6 7 8 9 10 6 C 0.000000 7 H 1.090390 0.000000 8 C 1.346838 2.130519 0.000000 9 H 2.134190 2.494677 1.088624 0.000000 10 C 2.436959 3.441410 1.458118 2.184208 0.000000 11 H 3.392984 4.305996 2.184184 2.458582 1.089408 12 C 2.832990 3.923259 2.439443 3.394491 1.346993 13 H 3.923038 5.013260 3.442703 4.305926 2.129967 14 C 2.441365 2.638688 3.672856 4.571587 4.212617 15 C 3.780157 4.656479 4.219036 5.304947 3.675676 16 H 2.702748 2.440187 4.042733 4.764326 4.872951 17 H 3.453952 3.720663 4.599865 5.560231 4.914114 18 H 4.216293 4.917971 4.916462 5.998828 4.598982 19 H 4.661609 5.610121 4.876607 5.934363 4.043403 11 12 13 14 15 11 H 0.000000 12 C 2.133603 0.000000 13 H 2.492127 1.090171 0.000000 14 C 5.298863 3.776243 4.653670 0.000000 15 C 4.574268 2.443691 2.642099 2.942755 0.000000 16 H 5.931131 4.660436 5.609575 1.080705 4.023013 17 H 5.996558 4.216253 4.919323 1.082004 2.704736 18 H 5.559809 3.453280 3.722438 2.704457 1.080502 19 H 4.764731 2.702535 2.442039 4.022135 1.079729 16 17 18 19 16 H 0.000000 17 H 1.800697 0.000000 18 H 3.726059 2.098331 0.000000 19 H 5.102519 3.726926 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001168 0.6824829 0.5910200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8046101885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127936194062E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000394767 -0.000153442 0.000112304 2 16 -0.000361514 -0.000184341 -0.000051887 3 8 -0.000093445 0.000028073 -0.000112396 4 6 0.000142577 0.000056506 0.000000484 5 6 0.000059348 0.000052046 -0.000029188 6 6 0.000220806 0.000014527 0.000145111 7 1 0.000020237 -0.000018134 0.000028819 8 6 0.000162589 -0.000033474 0.000131234 9 1 0.000010024 -0.000009233 0.000025553 10 6 0.000019943 0.000010163 -0.000024961 11 1 -0.000005757 0.000006133 -0.000005325 12 6 -0.000030734 0.000023860 -0.000096743 13 1 -0.000006797 0.000021766 -0.000022722 14 6 0.000124083 0.000054001 -0.000083937 15 6 0.000083449 0.000105646 0.000007676 16 1 0.000013318 0.000000264 -0.000001741 17 1 0.000018080 0.000006120 -0.000024237 18 1 0.000015768 0.000007309 0.000002841 19 1 0.000002791 0.000012212 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394767 RMS 0.000101533 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032455634 at pt 287 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.23981 # 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 8 0 -2.315239 1.018423 -0.506450 2 16 0 -2.247617 -0.387136 -0.433837 3 8 0 -1.863277 -1.459102 -1.261012 4 6 0 1.032105 1.116611 0.475318 5 6 0 0.650686 -0.232203 0.971991 6 6 0 2.254231 1.211972 -0.340765 7 1 0 2.554548 2.214324 -0.647376 8 6 0 2.958569 0.123211 -0.704728 9 1 0 3.854956 0.193796 -1.318422 10 6 0 2.536713 -1.207964 -0.284890 11 1 0 3.130362 -2.053015 -0.631670 12 6 0 1.453672 -1.372643 0.498858 13 1 0 1.126548 -2.362554 0.817492 14 6 0 0.299622 2.215284 0.724142 15 6 0 -0.380483 -0.433393 1.812522 16 1 0 0.562049 3.199167 0.362229 17 1 0 -0.627184 2.208528 1.282533 18 1 0 -0.980578 0.364509 2.225706 19 1 0 -0.656268 -1.407524 2.187703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.409058 0.000000 3 O 2.629023 1.407496 0.000000 4 C 3.489731 3.720806 4.246454 0.000000 5 C 3.542113 3.224983 3.579328 1.487099 0.000000 6 C 4.576567 4.778330 4.993531 1.472643 2.525930 7 H 5.016459 5.465709 5.778216 2.187064 3.497504 8 C 5.352921 5.238149 5.105228 2.467917 2.874722 9 H 6.277787 6.193655 5.952608 3.469521 3.961667 10 C 5.342970 4.856517 4.513955 2.871482 2.467581 11 H 6.253318 5.633555 5.068060 3.959121 3.469276 12 C 4.575208 3.942167 3.755897 2.524809 1.472835 13 H 5.002972 4.105251 3.751727 3.497227 2.188312 14 C 3.127991 3.821248 4.703199 1.343699 2.484928 15 C 3.350922 2.921379 3.563336 2.487174 1.345467 16 H 3.713358 4.624880 5.496961 2.137938 3.486254 17 H 2.732460 3.508447 4.631312 2.144089 2.772464 18 H 3.110241 3.040317 4.032607 2.771355 2.142170 19 H 3.986962 3.232036 3.654199 3.486277 2.137163 6 7 8 9 10 6 C 0.000000 7 H 1.090372 0.000000 8 C 1.346834 2.130558 0.000000 9 H 2.134201 2.494774 1.088629 0.000000 10 C 2.437008 3.441478 1.458168 2.184235 0.000000 11 H 3.392988 4.306041 2.184218 2.458622 1.089398 12 C 2.833036 3.923278 2.439449 3.394466 1.346981 13 H 3.923068 5.013266 3.442744 4.305957 2.129998 14 C 2.441548 2.639271 3.672660 4.571529 4.212048 15 C 3.779628 4.655739 4.218486 5.304255 3.675477 16 H 2.703077 2.441161 4.042673 4.764459 4.872459 17 H 3.454095 3.721290 4.599497 5.560008 4.913194 18 H 4.215324 4.916659 4.915541 5.997698 4.598598 19 H 4.661106 5.609349 4.876100 5.933656 4.043349 11 12 13 14 15 11 H 0.000000 12 C 2.133610 0.000000 13 H 2.492220 1.090166 0.000000 14 C 5.298084 3.775686 4.652862 0.000000 15 C 4.574198 2.443773 2.642516 2.943230 0.000000 16 H 5.930386 4.659947 5.608802 1.080682 4.023333 17 H 5.995338 4.215316 4.917990 1.082043 2.705826 18 H 5.559573 3.453299 3.722892 2.705361 1.080502 19 H 4.764881 2.702825 2.442947 4.022496 1.079699 16 17 18 19 16 H 0.000000 17 H 1.800722 0.000000 18 H 3.726598 2.101159 0.000000 19 H 5.102769 3.727735 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020221 0.6786290 0.5874946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5632288999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128439665789E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000352383 -0.000140451 0.000120704 2 16 -0.000336345 -0.000164954 -0.000036305 3 8 -0.000092262 0.000035898 -0.000101998 4 6 0.000127253 0.000054809 -0.000008154 5 6 0.000052975 0.000044887 -0.000033072 6 6 0.000203168 0.000014762 0.000142957 7 1 0.000017213 -0.000019176 0.000028937 8 6 0.000157826 -0.000033255 0.000132841 9 1 0.000007833 -0.000009354 0.000027095 10 6 0.000023399 0.000014115 -0.000019258 11 1 -0.000004382 0.000006446 -0.000004661 12 6 -0.000024608 0.000021292 -0.000096684 13 1 -0.000005071 0.000022732 -0.000022916 14 6 0.000101697 0.000038376 -0.000100284 15 6 0.000076586 0.000093381 0.000001289 16 1 0.000010614 -0.000000455 -0.000003460 17 1 0.000019045 0.000004088 -0.000027707 18 1 0.000014804 0.000005913 0.000001977 19 1 0.000002637 0.000010945 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352383 RMS 0.000094058 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037883822 at pt 382 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50554 # 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 8 0 -2.331929 1.013785 -0.500237 2 16 0 -2.255768 -0.391540 -0.434278 3 8 0 -1.867554 -1.458106 -1.266440 4 6 0 1.039599 1.119179 0.474985 5 6 0 0.653801 -0.229111 0.969781 6 6 0 2.268011 1.212957 -0.331884 7 1 0 2.575025 2.215358 -0.631551 8 6 0 2.969553 0.122605 -0.696473 9 1 0 3.870346 0.191832 -1.303843 10 6 0 2.538539 -1.208602 -0.285960 11 1 0 3.128706 -2.054986 -0.635389 12 6 0 1.451689 -1.371579 0.492839 13 1 0 1.117781 -2.361353 0.804765 14 6 0 0.305510 2.218242 0.716991 15 6 0 -0.375803 -0.427743 1.812691 16 1 0 0.571476 3.201863 0.357023 17 1 0 -0.626145 2.212063 1.267356 18 1 0 -0.972184 0.371811 2.228053 19 1 0 -0.654366 -1.401332 2.187138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.408931 0.000000 3 O 2.629250 1.407397 0.000000 4 C 3.511320 3.737443 4.257523 0.000000 5 C 3.552510 3.234712 3.587248 1.487128 0.000000 6 C 4.607327 4.800987 5.011075 1.472694 2.525780 7 H 5.053634 5.492849 5.799477 2.187136 3.497255 8 C 5.379444 5.257097 5.120656 2.467832 2.874511 9 H 6.307900 6.214961 5.970527 3.469485 3.961404 10 C 5.357833 4.865693 4.520758 2.871310 2.467494 11 H 6.265313 5.639154 5.071204 3.958866 3.469228 12 C 4.581695 3.945284 3.757649 2.524681 1.472865 13 H 4.999509 4.098320 3.744059 3.496995 2.188371 14 C 3.144589 3.833605 4.708688 1.343649 2.484904 15 C 3.354708 2.929924 3.573237 2.487124 1.345376 16 H 3.735283 4.640260 5.504527 2.137903 3.486235 17 H 2.733122 3.511407 4.629402 2.144050 2.772390 18 H 3.115221 3.052589 4.044968 2.771115 2.142005 19 H 3.983591 3.233573 3.660909 3.486254 2.137139 6 7 8 9 10 6 C 0.000000 7 H 1.090352 0.000000 8 C 1.346830 2.130606 0.000000 9 H 2.134215 2.494893 1.088632 0.000000 10 C 2.437056 3.441550 1.458220 2.184265 0.000000 11 H 3.392987 4.306091 2.184254 2.458670 1.089387 12 C 2.833086 3.923297 2.439459 3.394441 1.346972 13 H 3.923097 5.013268 3.442793 4.305996 2.130039 14 C 2.441751 2.639938 3.672424 4.571451 4.211364 15 C 3.779001 4.654856 4.217842 5.303437 3.675250 16 H 2.703438 2.442270 4.042581 4.764589 4.871855 17 H 3.454262 3.722008 4.599076 5.559751 4.912124 18 H 4.214223 4.915150 4.914494 5.996398 4.598167 19 H 4.660501 5.608425 4.875489 5.932803 4.043267 11 12 13 14 15 11 H 0.000000 12 C 2.133619 0.000000 13 H 2.492332 1.090158 0.000000 14 C 5.297154 3.775021 4.651901 0.000000 15 C 4.574122 2.443883 2.643021 2.943804 0.000000 16 H 5.929484 4.659356 5.607879 1.080660 4.023723 17 H 5.993918 4.214233 4.916442 1.082091 2.707145 18 H 5.559311 3.453337 3.723425 2.706496 1.080501 19 H 4.765035 2.703147 2.443994 4.022936 1.079669 16 17 18 19 16 H 0.000000 17 H 1.800751 0.000000 18 H 3.727309 2.104569 0.000000 19 H 5.103080 3.728729 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045356 0.6748620 0.5840442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3374918672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 0.000059 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128910069801E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000314101 -0.000127963 0.000128479 2 16 -0.000314180 -0.000147551 -0.000022523 3 8 -0.000091626 0.000043066 -0.000092778 4 6 0.000112798 0.000054832 -0.000016121 5 6 0.000047360 0.000038455 -0.000036526 6 6 0.000186348 0.000015340 0.000141658 7 1 0.000014298 -0.000020052 0.000029116 8 6 0.000153611 -0.000033028 0.000134536 9 1 0.000005484 -0.000009476 0.000028733 10 6 0.000026533 0.000017620 -0.000013716 11 1 -0.000003075 0.000006606 -0.000004055 12 6 -0.000018138 0.000018776 -0.000096925 13 1 -0.000003367 0.000023548 -0.000023105 14 6 0.000082001 0.000022404 -0.000115820 15 6 0.000070728 0.000082144 -0.000004213 16 1 0.000008190 -0.000001129 -0.000005089 17 1 0.000020690 0.000001983 -0.000031250 18 1 0.000013902 0.000004713 0.000001214 19 1 0.000002543 0.000009712 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314180 RMS 0.000087792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044246621 at pt 50 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77126 # 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 8 0 -2.347723 1.009390 -0.493238 2 16 0 -2.263875 -0.395702 -0.434393 3 8 0 -1.872052 -1.456722 -1.271780 4 6 0 1.046650 1.121486 0.474142 5 6 0 0.656761 -0.226292 0.967194 6 6 0 2.281760 1.213922 -0.322687 7 1 0 2.595394 2.216388 -0.615114 8 6 0 2.980914 0.122142 -0.687579 9 1 0 3.886409 0.190151 -1.288059 10 6 0 2.540789 -1.209110 -0.286795 11 1 0 3.127750 -2.056660 -0.638754 12 6 0 1.449847 -1.370594 0.486562 13 1 0 1.109172 -2.360231 0.791485 14 6 0 0.310296 2.220659 0.708366 15 6 0 -0.371226 -0.422523 1.812496 16 1 0 0.579558 3.204017 0.350198 17 1 0 -0.626584 2.214790 1.249908 18 1 0 -0.963946 0.378583 2.230098 19 1 0 -0.652387 -1.395600 2.186251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.408821 0.000000 3 O 2.629467 1.407304 0.000000 4 C 3.531311 3.753249 4.267813 0.000000 5 C 3.561839 3.243958 3.594699 1.487152 0.000000 6 C 4.637136 4.823502 5.028645 1.472745 2.525595 7 H 5.089804 5.519798 5.820741 2.187212 3.496953 8 C 5.405492 5.276370 5.136670 2.467723 2.874259 9 H 6.337767 6.236823 5.989351 3.469433 3.961088 10 C 5.372328 4.875266 4.528210 2.871090 2.467384 11 H 6.277152 5.645367 5.075300 3.958551 3.469164 12 C 4.587578 3.948456 3.759548 2.524517 1.472895 13 H 4.995496 4.091405 3.736454 3.496708 2.188434 14 C 3.158494 3.844165 4.712404 1.343600 2.484875 15 C 3.357577 2.937916 3.582570 2.487072 1.345287 16 H 3.754563 4.653888 5.510326 2.137867 3.486211 17 H 2.730177 3.511733 4.624944 2.144024 2.772325 18 H 3.119186 3.064123 4.056618 2.770882 2.141843 19 H 3.979674 3.234883 3.667329 3.486226 2.137112 6 7 8 9 10 6 C 0.000000 7 H 1.090329 0.000000 8 C 1.346828 2.130666 0.000000 9 H 2.134233 2.495037 1.088634 0.000000 10 C 2.437103 3.441629 1.458277 2.184297 0.000000 11 H 3.392979 4.306146 2.184290 2.458724 1.089375 12 C 2.833140 3.923315 2.439473 3.394413 1.346964 13 H 3.923125 5.013264 3.442851 4.306042 2.130092 14 C 2.441979 2.640699 3.672143 4.571352 4.210554 15 C 3.778265 4.653812 4.217093 5.302477 3.674992 16 H 2.703839 2.443530 4.042455 4.764719 4.871128 17 H 3.454454 3.722829 4.598594 5.559456 4.910886 18 H 4.212969 4.913416 4.913300 5.994905 4.597683 19 H 4.659785 5.607333 4.874763 5.931788 4.043155 11 12 13 14 15 11 H 0.000000 12 C 2.133630 0.000000 13 H 2.492468 1.090147 0.000000 14 C 5.296059 3.774238 4.650770 0.000000 15 C 4.574041 2.444022 2.643624 2.944484 0.000000 16 H 5.928409 4.658655 5.606789 1.080638 4.024189 17 H 5.992274 4.212985 4.914653 1.082149 2.708715 18 H 5.559019 3.453395 3.724047 2.707879 1.080500 19 H 4.765195 2.703508 2.445194 4.023461 1.079640 16 17 18 19 16 H 0.000000 17 H 1.800785 0.000000 18 H 3.728204 2.108611 0.000000 19 H 5.103456 3.729923 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076591 0.6711995 0.5806895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1286989931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129353501374E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000279621 -0.000116170 0.000135799 2 16 -0.000294873 -0.000131957 -0.000010276 3 8 -0.000091474 0.000049648 -0.000084690 4 6 0.000099106 0.000056423 -0.000023456 5 6 0.000042458 0.000032753 -0.000039658 6 6 0.000170372 0.000016160 0.000141027 7 1 0.000011534 -0.000020689 0.000029288 8 6 0.000149942 -0.000032596 0.000136334 9 1 0.000003037 -0.000009558 0.000030410 10 6 0.000029397 0.000020611 -0.000008259 11 1 -0.000001835 0.000006615 -0.000003484 12 6 -0.000011432 0.000016359 -0.000097409 13 1 -0.000001723 0.000024133 -0.000023252 14 6 0.000065006 0.000006138 -0.000130544 15 6 0.000065622 0.000071865 -0.000009101 16 1 0.000006050 -0.000001784 -0.000006641 17 1 0.000022911 -0.000000184 -0.000034764 18 1 0.000013026 0.000003713 0.000000526 19 1 0.000002496 0.000008520 -0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294873 RMS 0.000082688 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051058814 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03696 # 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 8 0 -2.362507 1.005283 -0.485479 2 16 0 -2.271902 -0.399592 -0.434184 3 8 0 -1.876764 -1.454947 -1.277006 4 6 0 1.053204 1.123511 0.472780 5 6 0 0.659554 -0.223776 0.964241 6 6 0 2.295370 1.214870 -0.313221 7 1 0 2.615484 2.217417 -0.598152 8 6 0 2.992578 0.121835 -0.678078 9 1 0 3.903035 0.188778 -1.271131 10 6 0 2.543478 -1.209482 -0.287371 11 1 0 3.127548 -2.058016 -0.641720 12 6 0 1.448190 -1.369699 0.480073 13 1 0 1.100826 -2.359202 0.777744 14 6 0 0.313947 2.222497 0.698283 15 6 0 -0.366773 -0.417783 1.811931 16 1 0 0.586232 3.205597 0.341759 17 1 0 -0.628487 2.216646 1.230242 18 1 0 -0.955927 0.384767 2.231801 19 1 0 -0.650319 -1.390379 2.185057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.408728 0.000000 3 O 2.629675 1.407216 0.000000 4 C 3.549552 3.768124 4.277255 0.000000 5 C 3.570031 3.252681 3.601649 1.487171 0.000000 6 C 4.665771 4.845729 5.046137 1.472794 2.525373 7 H 5.124681 5.546365 5.841865 2.187292 3.496593 8 C 5.430885 5.295859 5.153198 2.467590 2.873963 9 H 6.367176 6.259113 6.008988 3.469364 3.960714 10 C 5.386382 4.885218 4.536317 2.870819 2.467249 11 H 6.288792 5.652212 5.080395 3.958173 3.469084 12 C 4.592847 3.951716 3.761637 2.524315 1.472924 13 H 4.991008 4.084621 3.729036 3.496364 2.188503 14 C 3.169592 3.852850 4.714295 1.343548 2.484841 15 C 3.359488 2.945315 3.591283 2.487016 1.345200 16 H 3.771043 4.665662 5.514292 2.137828 3.486182 17 H 2.723587 3.509391 4.617909 2.144009 2.772267 18 H 3.122037 3.074815 4.067458 2.770650 2.141684 19 H 3.975241 3.235988 3.673448 3.486191 2.137082 6 7 8 9 10 6 C 0.000000 7 H 1.090303 0.000000 8 C 1.346827 2.130739 0.000000 9 H 2.134254 2.495207 1.088634 0.000000 10 C 2.437151 3.441715 1.458337 2.184332 0.000000 11 H 3.392965 4.306208 2.184328 2.458784 1.089363 12 C 2.833200 3.923333 2.439492 3.394381 1.346958 13 H 3.923152 5.013254 3.442918 4.306096 2.130158 14 C 2.442231 2.641561 3.671814 4.571231 4.209608 15 C 3.777411 4.652595 4.216228 5.301363 3.674700 16 H 2.704283 2.444954 4.042296 4.764849 4.870271 17 H 3.454674 3.723758 4.598046 5.559118 4.909466 18 H 4.211548 4.911437 4.911947 5.993200 4.597140 19 H 4.658948 5.606061 4.873914 5.930599 4.043015 11 12 13 14 15 11 H 0.000000 12 C 2.133645 0.000000 13 H 2.492628 1.090131 0.000000 14 C 5.294785 3.773327 4.649458 0.000000 15 C 4.573954 2.444194 2.644333 2.945279 0.000000 16 H 5.927153 4.657836 5.605522 1.080617 4.024737 17 H 5.990390 4.211556 4.912602 1.082218 2.710548 18 H 5.558694 3.453474 3.724766 2.709522 1.080499 19 H 4.765364 2.703912 2.446561 4.024075 1.079613 16 17 18 19 16 H 0.000000 17 H 1.800824 0.000000 18 H 3.729288 2.113319 0.000000 19 H 5.103900 3.731323 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113820 0.6676582 0.5774499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9378915933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129775606982E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-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 8 -0.000248646 -0.000105203 0.000142758 2 16 -0.000278244 -0.000117950 0.000000709 3 8 -0.000091738 0.000055634 -0.000077707 4 6 0.000086139 0.000059251 -0.000030187 5 6 0.000038188 0.000027778 -0.000042591 6 6 0.000155327 0.000017095 0.000140813 7 1 0.000008985 -0.000021021 0.000029395 8 6 0.000146747 -0.000031773 0.000138182 9 1 0.000000583 -0.000009556 0.000032052 10 6 0.000032049 0.000023031 -0.000002826 11 1 -0.000000676 0.000006476 -0.000002927 12 6 -0.000004555 0.000014069 -0.000097998 13 1 -0.000000179 0.000024411 -0.000023318 14 6 0.000050646 -0.000010195 -0.000144384 15 6 0.000061040 0.000062464 -0.000013611 16 1 0.000004201 -0.000002434 -0.000008108 17 1 0.000025511 -0.000002370 -0.000038113 18 1 0.000012149 0.000002915 -0.000000093 19 1 0.000002474 0.000007381 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278244 RMS 0.000078668 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058095391 at pt 101 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.30267 # 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 8 0 -2.376196 1.001493 -0.477005 2 16 0 -2.279814 -0.403187 -0.433661 3 8 0 -1.881676 -1.452790 -1.282097 4 6 0 1.059225 1.125242 0.470906 5 6 0 0.662171 -0.221584 0.960943 6 6 0 2.308736 1.215799 -0.303550 7 1 0 2.635122 2.218450 -0.580786 8 6 0 3.004463 0.121692 -0.668022 9 1 0 3.920093 0.187732 -1.253155 10 6 0 2.546611 -1.209711 -0.287667 11 1 0 3.128139 -2.059041 -0.644243 12 6 0 1.446761 -1.368904 0.473432 13 1 0 1.092851 -2.358278 0.763656 14 6 0 0.316476 2.223735 0.686813 15 6 0 -0.362475 -0.413554 1.810989 16 1 0 0.591489 3.206588 0.331767 17 1 0 -0.631776 2.217594 1.208491 18 1 0 -0.948202 0.390323 2.233106 19 1 0 -0.648172 -1.385703 2.183563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.408650 0.000000 3 O 2.629872 1.407133 0.000000 4 C 3.565945 3.781999 4.285809 0.000000 5 C 3.577050 3.260855 3.608082 1.487188 0.000000 6 C 4.693038 4.867529 5.063445 1.472842 2.525112 7 H 5.158009 5.572362 5.862704 2.187376 3.496173 8 C 5.455458 5.315450 5.170148 2.467432 2.873621 9 H 6.395926 6.281687 6.029318 3.469276 3.960280 10 C 5.399935 4.895525 4.545074 2.870498 2.467090 11 H 6.300202 5.659696 5.086516 3.957729 3.468986 12 C 4.597512 3.955096 3.763962 2.524075 1.472953 13 H 4.986139 4.078089 3.721938 3.495961 2.188576 14 C 3.177866 3.859651 4.714373 1.343495 2.484801 15 C 3.360409 2.952075 3.599328 2.486955 1.345114 16 H 3.784668 4.675547 5.516421 2.137788 3.486147 17 H 2.713448 3.504452 4.608361 2.144003 2.772214 18 H 3.123684 3.084558 4.077388 2.770418 2.141526 19 H 3.970315 3.236890 3.679243 3.486150 2.137048 6 7 8 9 10 6 C 0.000000 7 H 1.090273 0.000000 8 C 1.346828 2.130825 0.000000 9 H 2.134278 2.495405 1.088632 0.000000 10 C 2.437199 3.441808 1.458402 2.184369 0.000000 11 H 3.392944 4.306277 2.184367 2.458852 1.089349 12 C 2.833265 3.923351 2.439514 3.394346 1.346953 13 H 3.923179 5.013238 3.442995 4.306157 2.130235 14 C 2.442509 2.642527 3.671435 4.571087 4.208523 15 C 3.776432 4.651196 4.215242 5.300086 3.674372 16 H 2.704774 2.446549 4.042103 4.764984 4.869281 17 H 3.454920 3.724800 4.597428 5.558737 4.907857 18 H 4.209950 4.909200 4.910425 5.991273 4.596534 19 H 4.657988 5.604602 4.872938 5.929230 4.042844 11 12 13 14 15 11 H 0.000000 12 C 2.133663 0.000000 13 H 2.492814 1.090112 0.000000 14 C 5.293329 3.772284 4.647957 0.000000 15 C 4.573858 2.444399 2.645152 2.946192 0.000000 16 H 5.925710 4.656896 5.604072 1.080597 4.025367 17 H 5.988255 4.209940 4.910277 1.082298 2.712650 18 H 5.558334 3.453575 3.725586 2.711427 1.080499 19 H 4.765542 2.704362 2.448101 4.024780 1.079587 16 17 18 19 16 H 0.000000 17 H 1.800870 0.000000 18 H 3.730561 2.118697 0.000000 19 H 5.104415 3.732932 1.801872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156797 0.6642514 0.5743412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7656592518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130181412399E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 8 -0.000220881 -0.000095282 0.000149378 2 16 -0.000264056 -0.000105271 0.000010587 3 8 -0.000092378 0.000061091 -0.000071706 4 6 0.000073928 0.000062826 -0.000036343 5 6 0.000034512 0.000023479 -0.000045409 6 6 0.000141319 0.000018004 0.000140717 7 1 0.000006706 -0.000021006 0.000029376 8 6 0.000143933 -0.000030419 0.000140012 9 1 -0.000001772 -0.000009434 0.000033574 10 6 0.000034572 0.000024851 0.000002600 11 1 0.000000399 0.000006214 -0.000002356 12 6 0.000002383 0.000011939 -0.000098533 13 1 0.000001229 0.000024332 -0.000023264 14 6 0.000038772 -0.000026193 -0.000157178 15 6 0.000056753 0.000053848 -0.000017953 16 1 0.000002630 -0.000003095 -0.000009482 17 1 0.000028255 -0.000004502 -0.000041125 18 1 0.000011242 0.000002313 -0.000000659 19 1 0.000002453 0.000006304 -0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264056 RMS 0.000075620 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064826288 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56838 # 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 8 0 -2.388746 0.998039 -0.467879 2 16 0 -2.287586 -0.406476 -0.432838 3 8 0 -1.886776 -1.450269 -1.287035 4 6 0 1.064697 1.126675 0.468539 5 6 0 0.664611 -0.219723 0.957323 6 6 0 2.321762 1.216714 -0.293746 7 1 0 2.654150 2.219492 -0.563151 8 6 0 3.016481 0.121719 -0.657480 9 1 0 3.937443 0.187020 -1.234259 10 6 0 2.550184 -1.209799 -0.287663 11 1 0 3.129548 -2.059732 -0.646276 12 6 0 1.445598 -1.368213 0.466703 13 1 0 1.085347 -2.357465 0.749350 14 6 0 0.317943 2.224373 0.674069 15 6 0 -0.358368 -0.409855 1.809653 16 1 0 0.595382 3.206996 0.320337 17 1 0 -0.636315 2.217632 1.184867 18 1 0 -0.940848 0.395232 2.233953 19 1 0 -0.645970 -1.381592 2.181761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.408589 0.000000 3 O 2.630058 1.407056 0.000000 4 C 3.580460 3.794844 4.293469 0.000000 5 C 3.582895 3.268470 3.613995 1.487201 0.000000 6 C 4.718796 4.888782 5.080474 1.472888 2.524812 7 H 5.189589 5.597629 5.883126 2.187463 3.495694 8 C 5.479085 5.335034 5.187428 2.467249 2.873232 9 H 6.423843 6.304403 6.050209 3.469171 3.959786 10 C 5.412953 4.906162 4.554469 2.870126 2.466906 11 H 6.311367 5.667817 5.093675 3.957223 3.468873 12 C 4.601606 3.958633 3.766570 2.523797 1.472982 13 H 4.981001 4.071929 3.715290 3.495499 2.188655 14 C 3.183411 3.864633 4.712718 1.343438 2.484757 15 C 3.360320 2.958152 3.606657 2.486890 1.345029 16 H 3.795497 4.683584 5.516781 2.137745 3.486108 17 H 2.699998 3.497086 4.596461 2.144005 2.772163 18 H 3.124048 3.093253 4.086320 2.770181 2.141367 19 H 3.964909 3.237574 3.684680 3.486103 2.137010 6 7 8 9 10 6 C 0.000000 7 H 1.090241 0.000000 8 C 1.346830 2.130924 0.000000 9 H 2.134305 2.495630 1.088627 0.000000 10 C 2.437248 3.441909 1.458470 2.184407 0.000000 11 H 3.392918 4.306352 2.184407 2.458925 1.089336 12 C 2.833336 3.923369 2.439540 3.394306 1.346950 13 H 3.923204 5.013217 3.443081 4.306224 2.130325 14 C 2.442813 2.643596 3.671006 4.570920 4.207299 15 C 3.775329 4.649616 4.214133 5.298646 3.674006 16 H 2.705312 2.448314 4.041879 4.765123 4.868161 17 H 3.455193 3.725954 4.596740 5.558311 4.906058 18 H 4.208173 4.906702 4.908731 5.989121 4.595865 19 H 4.656905 5.602959 4.871836 5.927682 4.042644 11 12 13 14 15 11 H 0.000000 12 C 2.133685 0.000000 13 H 2.493026 1.090088 0.000000 14 C 5.291691 3.771111 4.646269 0.000000 15 C 4.573756 2.444638 2.646080 2.947220 0.000000 16 H 5.924083 4.655837 5.602441 1.080577 4.026079 17 H 5.985871 4.208135 4.907679 1.082390 2.715014 18 H 5.557939 3.453698 3.726507 2.713586 1.080499 19 H 4.765732 2.704858 2.449814 4.025574 1.079561 16 17 18 19 16 H 0.000000 17 H 1.800925 0.000000 18 H 3.732015 2.124726 0.000000 19 H 5.104997 3.734743 1.801883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205166 0.6609872 0.5713730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6120048483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000420 0.000109 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130575149746E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 8 -0.000196079 -0.000086537 0.000155578 2 16 -0.000252060 -0.000093676 0.000019518 3 8 -0.000093332 0.000066022 -0.000066581 4 6 0.000062601 0.000066544 -0.000041967 5 6 0.000031405 0.000019780 -0.000048178 6 6 0.000128438 0.000018750 0.000140431 7 1 0.000004728 -0.000020639 0.000029173 8 6 0.000141401 -0.000028457 0.000141751 9 1 -0.000003941 -0.000009171 0.000034888 10 6 0.000037038 0.000026085 0.000008033 11 1 0.000001382 0.000005858 -0.000001759 12 6 0.000009295 0.000010011 -0.000098830 13 1 0.000002477 0.000023885 -0.000023068 14 6 0.000029175 -0.000041323 -0.000168690 15 6 0.000052553 0.000045930 -0.000022304 16 1 0.000001331 -0.000003751 -0.000010740 17 1 0.000030877 -0.000006497 -0.000043624 18 1 0.000010286 0.000001875 -0.000001191 19 1 0.000002426 0.000005311 -0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252060 RMS 0.000073390 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070772148 at pt 101 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83409 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 8 0 -1.709432 1.146793 -0.421307 2 16 0 -2.019128 -0.269530 -0.262655 3 8 0 -1.773549 -1.370025 -1.138097 4 6 0 0.802223 1.003785 0.370132 5 6 0 0.531050 -0.325911 0.897347 6 6 0 1.974193 1.182876 -0.477596 7 1 0 2.147994 2.181169 -0.880062 8 6 0 2.819700 0.158585 -0.745858 9 1 0 3.702975 0.291092 -1.366717 10 6 0 2.557754 -1.160032 -0.210964 11 1 0 3.261702 -1.955750 -0.455396 12 6 0 1.468870 -1.391551 0.562148 13 1 0 1.256803 -2.383592 0.959564 14 6 0 -0.105260 2.021948 0.533422 15 6 0 -0.648512 -0.612198 1.552213 16 1 0 -0.040591 2.945095 -0.030444 17 1 0 -0.842806 2.050816 1.329139 18 1 0 -1.202091 0.135837 2.108476 19 1 0 -0.876500 -1.619576 1.877740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.458442 0.000000 3 O 2.617684 1.427514 0.000000 4 C 2.637278 3.159394 3.813703 0.000000 5 C 2.987886 2.802176 3.247211 1.455879 0.000000 6 C 3.684232 4.254679 4.582481 1.457474 2.499914 7 H 4.019966 4.873605 5.296797 2.181815 3.472628 8 C 4.647034 4.881703 4.856793 2.455608 2.858808 9 H 5.560591 5.854546 5.727468 3.455276 3.945604 10 C 4.855364 4.662994 4.434395 2.846342 2.455940 11 H 5.859958 5.546860 5.114969 3.935655 3.455829 12 C 4.184731 3.755710 3.661226 2.493777 1.458579 13 H 4.813416 4.085927 3.822373 3.468198 2.182806 14 C 2.061739 3.089902 4.133115 1.373625 2.459629 15 C 2.848575 2.299947 3.012935 2.472519 1.379194 16 H 2.484289 3.781844 4.780198 2.153946 3.447761 17 H 2.152291 3.049844 4.319223 2.173038 2.778985 18 H 2.771142 2.540499 3.624144 2.791497 2.164214 19 H 3.692180 2.776601 3.156302 3.460205 2.148473 6 7 8 9 10 6 C 0.000000 7 H 1.090310 0.000000 8 C 1.354997 2.135426 0.000000 9 H 2.138808 2.495433 1.087749 0.000000 10 C 2.429167 3.432087 1.446886 2.180150 0.000000 11 H 3.392513 4.305205 2.179484 2.464453 1.090164 12 C 2.822072 3.912225 2.436913 3.397504 1.355350 13 H 3.911493 5.001549 3.437118 4.306888 2.135348 14 C 2.459742 2.664666 3.696495 4.594458 4.215537 15 C 3.771074 4.641046 4.231280 5.317097 3.699873 16 H 2.713802 2.468874 4.056812 4.779503 4.861693 17 H 3.457326 3.720544 4.615204 5.570314 4.923949 18 H 4.227629 4.933337 4.931790 6.013381 4.603859 19 H 4.639806 5.585580 4.868985 5.928638 4.045734 11 12 13 14 15 11 H 0.000000 12 C 2.137280 0.000000 13 H 2.490940 1.089522 0.000000 14 C 5.304364 3.759080 4.630939 0.000000 15 C 4.596238 2.463925 2.668200 2.876070 0.000000 16 H 5.924864 4.629918 5.572994 1.083664 3.940648 17 H 6.007007 4.216872 4.920256 1.085345 2.679395 18 H 5.556404 3.443556 3.703199 2.690956 1.084175 19 H 4.762484 2.698803 2.444943 3.957613 1.082939 16 17 18 19 16 H 0.000000 17 H 1.814318 0.000000 18 H 3.716987 2.098475 0.000000 19 H 5.017583 3.711318 1.800202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664002 0.8142289 0.6910830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4375700523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.018732 -0.009115 -0.006770 Rot= 0.999990 0.002501 -0.001690 -0.003147 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558552555174E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002438745 0.001339415 0.001160040 2 16 0.001204255 -0.000286767 0.001961951 3 8 0.000262442 0.000301846 0.000124992 4 6 0.000213470 -0.000820669 -0.000270307 5 6 0.000380398 0.000155225 -0.000599052 6 6 -0.000422390 0.000049946 0.000213703 7 1 -0.000022613 -0.000003809 0.000008563 8 6 0.000031088 -0.000207332 0.000128987 9 1 -0.000004100 0.000013950 0.000012869 10 6 0.000154705 0.000246457 -0.000072829 11 1 -0.000001293 0.000005774 0.000008186 12 6 -0.000214175 0.000175897 0.000197029 13 1 0.000000300 0.000009666 0.000008914 14 6 -0.002496533 -0.000856767 -0.001309631 15 6 -0.001639755 0.000026935 -0.001428662 16 1 -0.000142276 -0.000114303 -0.000130769 17 1 0.000194813 0.000064153 0.000017689 18 1 0.000104193 -0.000091064 0.000048502 19 1 -0.000041274 -0.000008553 -0.000080173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496533 RMS 0.000725395 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 = 0.000005930 at pt 29 Maximum DWI gradient std dev = 0.105613805 at pt 31 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 8 0 -1.693861 1.153473 -0.413378 2 16 0 -2.015061 -0.269407 -0.256272 3 8 0 -1.771822 -1.368155 -1.137394 4 6 0 0.801501 0.999373 0.368047 5 6 0 0.531920 -0.325312 0.893766 6 6 0 1.971754 1.182690 -0.476266 7 1 0 2.145830 2.180887 -0.878636 8 6 0 2.819664 0.157932 -0.744889 9 1 0 3.702776 0.292721 -1.365366 10 6 0 2.558410 -1.158677 -0.211043 11 1 0 3.261542 -1.955448 -0.454628 12 6 0 1.468117 -1.390264 0.563190 13 1 0 1.256635 -2.382420 0.960366 14 6 0 -0.123290 2.012824 0.521613 15 6 0 -0.660238 -0.611923 1.538787 16 1 0 -0.061090 2.932402 -0.049152 17 1 0 -0.837676 2.052940 1.338490 18 1 0 -1.198179 0.133668 2.113838 19 1 0 -0.882712 -1.619936 1.867010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.467119 0.000000 3 O 2.624668 1.429262 0.000000 4 C 2.619390 3.151602 3.807038 0.000000 5 C 2.974816 2.795143 3.243511 1.450464 0.000000 6 C 3.666270 4.248726 4.578019 1.454634 2.494830 7 H 4.001908 4.868705 5.292509 2.181149 3.468017 8 C 4.633887 4.878107 4.854353 2.453493 2.855256 9 H 5.547149 5.851473 5.725531 3.452749 3.942077 10 C 4.844459 4.659343 4.433161 2.842402 2.453928 11 H 5.850052 5.542979 5.113300 3.931864 3.453454 12 C 4.174013 3.749715 3.659191 2.488538 1.455977 13 H 4.805739 4.080321 3.821109 3.463309 2.182049 14 C 2.019749 3.064715 4.111081 1.380546 2.456558 15 C 2.827710 2.274884 2.994904 2.470544 1.385438 16 H 2.441965 3.756658 4.754542 2.157481 3.442885 17 H 2.147356 3.053325 4.325104 2.176848 2.780225 18 H 2.769932 2.539131 3.626989 2.792124 2.166213 19 H 3.681023 2.759433 3.143303 3.456045 2.150451 6 7 8 9 10 6 C 0.000000 7 H 1.090230 0.000000 8 C 1.356922 2.136419 0.000000 9 H 2.139855 2.495227 1.087680 0.000000 10 C 2.428272 3.430538 1.444543 2.179127 0.000000 11 H 3.392923 4.305097 2.178504 2.465440 1.090217 12 C 2.820321 3.910406 2.436116 3.397863 1.357132 13 H 3.909643 4.999636 3.435745 4.306857 2.136437 14 C 2.464568 2.671675 3.702112 4.599808 4.217431 15 C 3.769410 4.638721 4.232915 5.318682 3.704124 16 H 2.715948 2.474533 4.059616 4.781948 4.860547 17 H 3.455947 3.719318 4.616022 5.570001 4.924320 18 H 4.225821 4.932383 4.931123 6.012448 4.602954 19 H 4.636122 5.581836 4.867281 5.927328 4.046280 11 12 13 14 15 11 H 0.000000 12 C 2.138167 0.000000 13 H 2.490816 1.089425 0.000000 14 C 5.306347 3.757036 4.627620 0.000000 15 C 4.599904 2.467285 2.672757 2.865703 0.000000 16 H 5.924135 4.625893 5.568021 1.084097 3.929729 17 H 6.007165 4.215854 4.919505 1.085930 2.678264 18 H 5.554326 3.440351 3.699636 2.687340 1.084422 19 H 4.762080 2.697979 2.445442 3.947627 1.083197 16 17 18 19 16 H 0.000000 17 H 1.817166 0.000000 18 H 3.715429 2.101126 0.000000 19 H 5.007048 3.710981 1.798769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746339 0.8173248 0.6929607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7690803623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000214 -0.000116 -0.000108 Rot= 1.000000 0.000021 0.000001 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621876258475E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006035432 0.003042669 0.002999788 2 16 0.002949503 -0.000344075 0.004794823 3 8 0.000650429 0.000671418 0.000279970 4 6 0.000152626 -0.001590945 -0.000678970 5 6 0.000618133 0.000245129 -0.001211614 6 6 -0.000835166 0.000044333 0.000481041 7 1 -0.000051257 -0.000007560 0.000028660 8 6 0.000046559 -0.000365534 0.000293387 9 1 -0.000005994 0.000036349 0.000029257 10 6 0.000295505 0.000489220 -0.000115834 11 1 -0.000007310 0.000008459 0.000014490 12 6 -0.000362316 0.000414150 0.000402465 13 1 -0.000005812 0.000024209 0.000013995 14 6 -0.005718809 -0.002448044 -0.003296052 15 6 -0.003683615 0.000097039 -0.003658389 16 1 -0.000439626 -0.000275404 -0.000378878 17 1 0.000310237 0.000103237 0.000107101 18 1 0.000174002 -0.000136776 0.000110759 19 1 -0.000122521 -0.000007875 -0.000216000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035432 RMS 0.001734639 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 = 0.000004475 at pt 68 Maximum DWI gradient std dev = 0.038560956 at pt 20 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53148 # 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 8 0 -1.678381 1.161141 -0.405510 2 16 0 -2.011333 -0.269658 -0.250143 3 8 0 -1.770136 -1.366675 -1.136802 4 6 0 0.801309 0.994653 0.365900 5 6 0 0.533375 -0.324597 0.890050 6 6 0 1.969341 1.182609 -0.474718 7 1 0 2.143812 2.180546 -0.877314 8 6 0 2.819738 0.156990 -0.743925 9 1 0 3.702482 0.294223 -1.364287 10 6 0 2.559210 -1.157220 -0.211291 11 1 0 3.261195 -1.955297 -0.454126 12 6 0 1.467271 -1.388886 0.564356 13 1 0 1.256326 -2.381298 0.960892 14 6 0 -0.141928 2.003767 0.509894 15 6 0 -0.672046 -0.611501 1.525837 16 1 0 -0.079761 2.920838 -0.065861 17 1 0 -0.830910 2.056335 1.348409 18 1 0 -1.193174 0.131192 2.120229 19 1 0 -0.887708 -1.620033 1.857940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.477221 0.000000 3 O 2.633071 1.431010 0.000000 4 C 2.602240 3.144669 3.800831 0.000000 5 C 2.962728 2.789014 3.240405 1.444625 0.000000 6 C 3.648442 4.243263 4.573937 1.451297 2.489228 7 H 3.983835 4.864367 5.288582 2.180421 3.463065 8 C 4.621246 4.874945 4.852097 2.451008 2.851184 9 H 5.533940 5.848672 5.723625 3.449776 3.938047 10 C 4.834221 4.656086 4.432119 2.837943 2.451575 11 H 5.840716 5.539182 5.111440 3.927555 3.450651 12 C 4.163941 3.743897 3.657217 2.482770 1.452911 13 H 4.798795 4.074705 3.819588 3.458048 2.181214 14 C 1.977035 3.039867 4.089322 1.388792 2.453942 15 C 2.808037 2.250478 2.977539 2.469000 1.392688 16 H 2.401558 3.734192 4.731496 2.161687 3.438393 17 H 2.143784 3.059250 4.333061 2.180971 2.782122 18 H 2.770483 2.539434 3.631080 2.793063 2.168423 19 H 3.671961 2.744095 3.132307 3.451890 2.152776 6 7 8 9 10 6 C 0.000000 7 H 1.090138 0.000000 8 C 1.359242 2.137626 0.000000 9 H 2.141107 2.494957 1.087622 0.000000 10 C 2.427372 3.428822 1.441777 2.177879 0.000000 11 H 3.393488 4.304977 2.177298 2.466468 1.090266 12 C 2.818570 3.908575 2.435261 3.398336 1.359274 13 H 3.907787 4.997704 3.434175 4.306803 2.137729 14 C 2.470065 2.679591 3.708654 4.605930 4.219964 15 C 3.768020 4.636779 4.234967 5.320681 3.708967 16 H 2.717981 2.480074 4.062722 4.784389 4.859616 17 H 3.453781 3.717290 4.616557 5.569148 4.924684 18 H 4.223829 4.931591 4.930264 6.011313 4.601780 19 H 4.632367 5.578183 4.865456 5.925957 4.046870 11 12 13 14 15 11 H 0.000000 12 C 2.139227 0.000000 13 H 2.490633 1.089321 0.000000 14 C 5.308933 3.755341 4.624641 0.000000 15 C 4.603958 2.470921 2.677678 2.855310 0.000000 16 H 5.923633 4.622142 5.563451 1.084609 3.919403 17 H 6.007300 4.214965 4.919279 1.086539 2.678446 18 H 5.551770 3.436473 3.695500 2.684182 1.084652 19 H 4.761455 2.696798 2.445629 3.937682 1.083484 16 17 18 19 16 H 0.000000 17 H 1.819821 0.000000 18 H 3.714943 2.105497 0.000000 19 H 4.997328 3.711944 1.796912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823435 0.8202477 0.6946850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0758569161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749171775033E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-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 8 0.010867602 0.005863562 0.005492689 2 16 0.004976926 -0.000797447 0.008412910 3 8 0.001164761 0.000966708 0.000419876 4 6 0.000256323 -0.002698110 -0.001205694 5 6 0.001093568 0.000375918 -0.002088572 6 6 -0.001372794 0.000059528 0.000931158 7 1 -0.000086662 -0.000015569 0.000054846 8 6 0.000099147 -0.000672942 0.000513654 9 1 -0.000014256 0.000062415 0.000040084 10 6 0.000532861 0.000847271 -0.000229626 11 1 -0.000019972 0.000007682 0.000017066 12 6 -0.000580702 0.000766840 0.000712881 13 1 -0.000014148 0.000045554 0.000019594 14 6 -0.010305048 -0.004612924 -0.006026623 15 6 -0.006421546 0.000272997 -0.006556789 16 1 -0.000764351 -0.000471342 -0.000666890 17 1 0.000490826 0.000191339 0.000280936 18 1 0.000295734 -0.000190201 0.000245453 19 1 -0.000198270 -0.000001280 -0.000366952 ------------------------------------------------------------------- Cartesian Forces: Max 0.010867602 RMS 0.003111538 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 = 0.000004752 at pt 68 Maximum DWI gradient std dev = 0.017205297 at pt 11 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79725 # 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 8 0 -1.663023 1.169692 -0.397690 2 16 0 -2.007929 -0.270257 -0.244252 3 8 0 -1.768483 -1.365514 -1.136300 4 6 0 0.801622 0.989755 0.363701 5 6 0 0.535324 -0.323890 0.886230 6 6 0 1.966959 1.182648 -0.472953 7 1 0 2.141948 2.180172 -0.876072 8 6 0 2.819904 0.155781 -0.742967 9 1 0 3.702075 0.295605 -1.363498 10 6 0 2.560155 -1.155677 -0.211693 11 1 0 3.260711 -1.955272 -0.453832 12 6 0 1.466337 -1.387451 0.565637 13 1 0 1.255978 -2.380239 0.961255 14 6 0 -0.161086 1.994811 0.498240 15 6 0 -0.683841 -0.610959 1.513388 16 1 0 -0.096633 2.910347 -0.080844 17 1 0 -0.822741 2.060828 1.358426 18 1 0 -1.187316 0.128470 2.127252 19 1 0 -0.891842 -1.619954 1.850040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.488609 0.000000 3 O 2.642714 1.432714 0.000000 4 C 2.585840 3.138601 3.795094 0.000000 5 C 2.951604 2.783703 3.237767 1.438615 0.000000 6 C 3.630785 4.238274 4.570195 1.447483 2.483266 7 H 3.965819 4.860584 5.284986 2.179588 3.457929 8 C 4.609107 4.872186 4.849985 2.448202 2.846695 9 H 5.520968 5.846115 5.721708 3.446402 3.933619 10 C 4.824642 4.653216 4.431258 2.833089 2.448927 11 H 5.831955 5.535500 5.109439 3.922838 3.447449 12 C 4.154500 3.738257 3.655288 2.476637 1.449388 13 H 4.792630 4.069196 3.817953 3.452588 2.180262 14 C 1.933734 3.015403 4.067829 1.398230 2.451917 15 C 2.789576 2.226788 2.960853 2.467927 1.400750 16 H 2.363017 3.714296 4.710845 2.166370 3.434369 17 H 2.141061 3.067117 4.342569 2.185230 2.784635 18 H 2.772323 2.540949 3.636003 2.794243 2.170773 19 H 3.664578 2.730090 3.122733 3.447840 2.155346 6 7 8 9 10 6 C 0.000000 7 H 1.090037 0.000000 8 C 1.361940 2.139042 0.000000 9 H 2.142556 2.494629 1.087582 0.000000 10 C 2.426499 3.426979 1.438625 2.176431 0.000000 11 H 3.394216 4.304859 2.175880 2.467537 1.090304 12 C 2.816860 3.906777 2.434370 3.398936 1.361763 13 H 3.905970 4.995804 3.432439 4.306740 2.139214 14 C 2.476167 2.688319 3.716038 4.612742 4.223119 15 C 3.766871 4.635193 4.237365 5.323025 3.714315 16 H 2.719762 2.485315 4.065985 4.786676 4.858827 17 H 3.450735 3.714378 4.616700 5.567660 4.924953 18 H 4.221588 4.930865 4.929170 6.009943 4.600352 19 H 4.628565 5.574632 4.863536 5.924548 4.047540 11 12 13 14 15 11 H 0.000000 12 C 2.140447 0.000000 13 H 2.490386 1.089216 0.000000 14 C 5.312090 3.754031 4.622068 0.000000 15 C 4.608321 2.474760 2.682927 2.844967 0.000000 16 H 5.923270 4.618645 5.559300 1.085218 3.909730 17 H 6.007322 4.214146 4.919542 1.087228 2.679880 18 H 5.548776 3.431987 3.690915 2.681428 1.084929 19 H 4.760668 2.695321 2.445629 3.927836 1.083822 16 17 18 19 16 H 0.000000 17 H 1.822200 0.000000 18 H 3.715389 2.111402 0.000000 19 H 4.988416 3.714111 1.794753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895378 0.8230041 0.6962564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3602415937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000106 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959355683210E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016797818 0.009894609 0.008532564 2 16 0.007125329 -0.001764982 0.012675892 3 8 0.001796853 0.001166899 0.000539658 4 6 0.000531609 -0.004054127 -0.001903078 5 6 0.001817659 0.000464931 -0.003186284 6 6 -0.002012522 0.000129004 0.001563005 7 1 -0.000126476 -0.000026931 0.000082505 8 6 0.000193263 -0.001147096 0.000789811 9 1 -0.000029334 0.000091330 0.000043371 10 6 0.000883729 0.001320848 -0.000416326 11 1 -0.000039969 0.000002538 0.000014323 12 6 -0.000871842 0.001209722 0.001138786 13 1 -0.000024613 0.000068732 0.000020719 14 6 -0.016154497 -0.007279859 -0.009411535 15 6 -0.009749021 0.000516292 -0.009943950 16 1 -0.001096011 -0.000679882 -0.000955204 17 1 0.000754393 0.000342739 0.000499751 18 1 0.000468403 -0.000263009 0.000432819 19 1 -0.000264770 0.000008242 -0.000516827 ------------------------------------------------------------------- Cartesian Forces: Max 0.016797818 RMS 0.004816164 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 = 0.000003840 at pt 69 Maximum DWI gradient std dev = 0.009240071 at pt 15 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06304 # 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 8 0 -1.647754 1.179010 -0.389921 2 16 0 -2.004802 -0.271150 -0.238546 3 8 0 -1.766845 -1.364592 -1.135863 4 6 0 0.802288 0.984857 0.361395 5 6 0 0.537587 -0.323332 0.882375 6 6 0 1.964611 1.182806 -0.471015 7 1 0 2.140208 2.179785 -0.874923 8 6 0 2.820145 0.154364 -0.742008 9 1 0 3.701569 0.296898 -1.362959 10 6 0 2.561231 -1.154074 -0.212206 11 1 0 3.260118 -1.955348 -0.453700 12 6 0 1.465335 -1.385993 0.567015 13 1 0 1.255633 -2.379268 0.961485 14 6 0 -0.180641 1.985902 0.486628 15 6 0 -0.695517 -0.610350 1.501398 16 1 0 -0.111936 2.900808 -0.094305 17 1 0 -0.813423 2.066193 1.368075 18 1 0 -1.180930 0.125521 2.134461 19 1 0 -0.895401 -1.619796 1.842931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.501120 0.000000 3 O 2.653398 1.434370 0.000000 4 C 2.569996 3.133247 3.789741 0.000000 5 C 2.941341 2.779016 3.235415 1.432776 0.000000 6 C 3.613277 4.233707 4.566730 1.443290 2.477199 7 H 3.947839 4.857280 5.281643 2.178615 3.452837 8 C 4.597390 4.869769 4.847971 2.445192 2.841986 9 H 5.508193 5.843771 5.719762 3.442749 3.928994 10 C 4.815643 4.650689 4.430542 2.828060 2.446093 11 H 5.823699 5.531925 5.107317 3.917922 3.443942 12 C 4.145636 3.732781 3.653387 2.470393 1.445481 13 H 4.787202 4.063825 3.816256 3.447168 2.179156 14 C 1.889929 2.991275 4.046520 1.408518 2.450517 15 C 2.772301 2.203790 2.944787 2.467329 1.409296 16 H 2.326094 3.696629 4.692249 2.171252 3.430869 17 H 2.138633 3.076327 4.353045 2.189341 2.787645 18 H 2.774936 2.543083 3.641257 2.795600 2.173130 19 H 3.658549 2.717013 3.114122 3.444026 2.157995 6 7 8 9 10 6 C 0.000000 7 H 1.089928 0.000000 8 C 1.364943 2.140634 0.000000 9 H 2.144159 2.494252 1.087568 0.000000 10 C 2.425684 3.425064 1.435177 2.174838 0.000000 11 H 3.395091 4.304758 2.174299 2.468651 1.090322 12 C 2.815229 3.905049 2.433465 3.399657 1.364536 13 H 3.904239 4.993979 3.430579 4.306682 2.140850 14 C 2.482771 2.697731 3.724083 4.620093 4.226781 15 C 3.765914 4.633907 4.239993 5.325599 3.720011 16 H 2.721303 2.490259 4.069346 4.788805 4.858167 17 H 3.446752 3.710509 4.616315 5.565439 4.925007 18 H 4.219098 4.930147 4.927830 6.008338 4.598693 19 H 4.624781 5.571218 4.861567 5.923140 4.048308 11 12 13 14 15 11 H 0.000000 12 C 2.141790 0.000000 13 H 2.490063 1.089117 0.000000 14 C 5.315683 3.753049 4.619858 0.000000 15 C 4.612859 2.478705 2.688413 2.834675 0.000000 16 H 5.923019 4.615386 5.555550 1.085935 3.900649 17 H 6.007111 4.213315 4.920206 1.088030 2.682454 18 H 5.545403 3.426994 3.686012 2.678983 1.085311 19 H 4.759774 2.693641 2.445546 3.918099 1.084241 16 17 18 19 16 H 0.000000 17 H 1.824067 0.000000 18 H 3.716499 2.118635 0.000000 19 H 4.980216 3.717354 1.792386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962655 0.8256212 0.6976921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6270227414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126623500544E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.023307079 0.014786022 0.011837525 2 16 0.009207736 -0.003151384 0.017243954 3 8 0.002506364 0.001310701 0.000655551 4 6 0.000890149 -0.005416759 -0.002777863 5 6 0.002639264 0.000382324 -0.004368003 6 6 -0.002687011 0.000268520 0.002310839 7 1 -0.000166399 -0.000038795 0.000107926 8 6 0.000319900 -0.001727832 0.001106579 9 1 -0.000050164 0.000121592 0.000039378 10 6 0.001324032 0.001854613 -0.000642752 11 1 -0.000064666 -0.000006630 0.000007270 12 6 -0.001203151 0.001676290 0.001644500 13 1 -0.000032604 0.000088640 0.000017957 14 6 -0.022712255 -0.010244385 -0.013157201 15 6 -0.013279015 0.000769799 -0.013474329 16 1 -0.001401981 -0.000875076 -0.001213725 17 1 0.001073333 0.000537940 0.000706542 18 1 0.000659842 -0.000351134 0.000624169 19 1 -0.000330452 0.000015553 -0.000668315 ------------------------------------------------------------------- Cartesian Forces: Max 0.023307079 RMS 0.006696602 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 = 0.000001526 at pt 71 Maximum DWI gradient std dev = 0.005914633 at pt 12 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32884 # 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 8 0 -1.632523 1.188955 -0.382190 2 16 0 -2.001882 -0.272264 -0.232947 3 8 0 -1.765197 -1.363813 -1.135460 4 6 0 0.803107 0.980147 0.358927 5 6 0 0.539946 -0.323051 0.878558 6 6 0 1.962315 1.183072 -0.468958 7 1 0 2.138563 2.179406 -0.873858 8 6 0 2.820438 0.152819 -0.741034 9 1 0 3.700983 0.298140 -1.362613 10 6 0 2.562410 -1.152446 -0.212778 11 1 0 3.259446 -1.955499 -0.453680 12 6 0 1.464303 -1.384550 0.568464 13 1 0 1.255337 -2.378403 0.961622 14 6 0 -0.200458 1.976937 0.475010 15 6 0 -0.706977 -0.609720 1.489767 16 1 0 -0.125973 2.892025 -0.106509 17 1 0 -0.803268 2.072157 1.376924 18 1 0 -1.174370 0.122374 2.141413 19 1 0 -0.898702 -1.619642 1.836205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.514549 0.000000 3 O 2.664890 1.435977 0.000000 4 C 2.554437 3.128388 3.784643 0.000000 5 C 2.931769 2.774691 3.233131 1.427443 0.000000 6 C 3.595890 4.229487 4.563463 1.438866 2.471303 7 H 3.929863 4.854353 5.278463 2.177481 3.448018 8 C 4.585979 4.867609 4.846008 2.442132 2.837283 9 H 5.495549 5.841590 5.717762 3.438971 3.924395 10 C 4.807112 4.648429 4.429920 2.823110 2.443209 11 H 5.815846 5.528434 5.105091 3.913049 3.440265 12 C 4.137270 3.727450 3.651501 2.464321 1.441310 13 H 4.782427 4.058607 3.814547 3.442036 2.177879 14 C 1.845675 2.967362 4.025249 1.419228 2.449692 15 C 2.756100 2.181376 2.929215 2.467150 1.417946 16 H 2.290445 3.680726 4.675248 2.176027 3.427902 17 H 2.135929 3.086207 4.363859 2.192998 2.790987 18 H 2.777782 2.545211 3.646330 2.797042 2.175335 19 H 3.653490 2.704408 3.105971 3.440553 2.160543 6 7 8 9 10 6 C 0.000000 7 H 1.089811 0.000000 8 C 1.368145 2.142347 0.000000 9 H 2.145854 2.493832 1.087584 0.000000 10 C 2.424952 3.423144 1.431555 2.173171 0.000000 11 H 3.396088 4.304691 2.172626 2.469819 1.090315 12 C 2.813707 3.903422 2.432569 3.400477 1.367498 13 H 3.902625 4.992264 3.428653 4.306639 2.142574 14 C 2.489756 2.707667 3.732557 4.627792 4.230784 15 C 3.765080 4.632822 4.242710 5.328263 3.725869 16 H 2.722652 2.494949 4.072739 4.790785 4.857617 17 H 3.441831 3.705657 4.615284 5.562416 4.924734 18 H 4.216386 4.929378 4.926247 6.006509 4.596836 19 H 4.621083 5.567961 4.859607 5.921776 4.049185 11 12 13 14 15 11 H 0.000000 12 C 2.143198 0.000000 13 H 2.489655 1.089029 0.000000 14 C 5.319535 3.752300 4.617912 0.000000 15 C 4.617425 2.482663 2.694040 2.824373 0.000000 16 H 5.922843 4.612337 5.552146 1.086784 3.892027 17 H 6.006560 4.212399 4.921159 1.088988 2.685976 18 H 5.541731 3.421634 3.680932 2.676716 1.085845 19 H 4.758841 2.691882 2.445506 3.908423 1.084768 16 17 18 19 16 H 0.000000 17 H 1.825236 0.000000 18 H 3.717964 2.126926 0.000000 19 H 4.972563 3.721481 1.789905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026251 0.8281389 0.6990197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8828949945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167276552183E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.029604586 0.019848508 0.014999466 2 16 0.011063162 -0.004683697 0.021686533 3 8 0.003233312 0.001465204 0.000785250 4 6 0.001133398 -0.006467782 -0.003779155 5 6 0.003290810 0.000031431 -0.005438688 6 6 -0.003287047 0.000463613 0.003056453 7 1 -0.000201260 -0.000047435 0.000128726 8 6 0.000454529 -0.002285344 0.001434573 9 1 -0.000073883 0.000151424 0.000030946 10 6 0.001787686 0.002350091 -0.000843612 11 1 -0.000089272 -0.000018255 -0.000001510 12 6 -0.001501788 0.002074813 0.002154020 13 1 -0.000033079 0.000100640 0.000013817 14 6 -0.029068110 -0.013230738 -0.016824385 15 6 -0.016474934 0.000975624 -0.016754354 16 1 -0.001650604 -0.001036150 -0.001416897 17 1 0.001393373 0.000736537 0.000834783 18 1 0.000825038 -0.000444589 0.000760220 19 1 -0.000405916 0.000016107 -0.000826188 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604586 RMS 0.008519401 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 = 0.000003349 at pt 27 Maximum DWI gradient std dev = 0.004610720 at pt 12 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59466 # 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 8 0 -1.617289 1.199384 -0.374485 2 16 0 -1.999093 -0.273530 -0.227373 3 8 0 -1.763513 -1.363084 -1.135061 4 6 0 0.803875 0.975767 0.356255 5 6 0 0.542196 -0.323125 0.874824 6 6 0 1.960091 1.183431 -0.466830 7 1 0 2.136991 2.179058 -0.872855 8 6 0 2.820762 0.151233 -0.740034 9 1 0 3.700332 0.299371 -1.362401 10 6 0 2.563663 -1.150832 -0.213355 11 1 0 3.258728 -1.955706 -0.453727 12 6 0 1.463285 -1.383155 0.569960 13 1 0 1.255131 -2.377650 0.961710 14 6 0 -0.220407 1.967808 0.463337 15 6 0 -0.718158 -0.609103 1.478363 16 1 0 -0.139017 2.883803 -0.117725 17 1 0 -0.792597 2.078450 1.384622 18 1 0 -1.167937 0.119058 2.147742 19 1 0 -0.902024 -1.619553 1.829500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.528690 0.000000 3 O 2.676958 1.437541 0.000000 4 C 2.538901 3.123779 3.779647 0.000000 5 C 2.922702 2.770460 3.230704 1.422853 0.000000 6 C 3.578607 4.225543 4.560318 1.434374 2.465801 7 H 3.911873 4.851704 5.275363 2.176193 3.443643 8 C 4.574772 4.865619 4.844046 2.439167 2.832780 9 H 5.482982 5.839517 5.715684 3.435222 3.920013 10 C 4.798941 4.646353 4.429339 2.818462 2.440401 11 H 5.808306 5.525001 5.102777 3.908441 3.436556 12 C 4.129336 3.722240 3.649620 2.458659 1.437014 13 H 4.778220 4.053543 3.812874 3.437385 2.176441 14 C 1.801027 2.943535 4.003860 1.429953 2.449339 15 C 2.740823 2.159384 2.913974 2.467291 1.426371 16 H 2.255766 3.666151 4.659401 2.180436 3.425433 17 H 2.132447 3.096122 4.374430 2.195944 2.794482 18 H 2.780405 2.546785 3.650788 2.798468 2.177247 19 H 3.649049 2.691851 3.097832 3.437474 2.162845 6 7 8 9 10 6 C 0.000000 7 H 1.089690 0.000000 8 C 1.371433 2.144122 0.000000 9 H 2.147568 2.493374 1.087626 0.000000 10 C 2.424321 3.421280 1.427887 2.171500 0.000000 11 H 3.397177 4.304676 2.170939 2.471047 1.090283 12 C 2.812314 3.901917 2.431701 3.401366 1.370543 13 H 3.901153 4.990681 3.426716 4.306616 2.144322 14 C 2.497004 2.717970 3.741223 4.635644 4.234958 15 C 3.764302 4.631840 4.245391 5.330883 3.731719 16 H 2.723856 2.499419 4.076088 4.792610 4.857149 17 H 3.436018 3.699839 4.613533 5.558567 4.924050 18 H 4.213483 4.928505 4.924429 6.004470 4.594806 19 H 4.617526 5.564870 4.857707 5.920488 4.050177 11 12 13 14 15 11 H 0.000000 12 C 2.144613 0.000000 13 H 2.489157 1.088953 0.000000 14 C 5.323471 3.751684 4.616123 0.000000 15 C 4.621897 2.486573 2.699733 2.813983 0.000000 16 H 5.922703 4.609469 5.549029 1.087798 3.883721 17 H 6.005595 4.211340 4.922283 1.090141 2.690217 18 H 5.537839 3.416046 3.675797 2.674492 1.086548 19 H 4.757939 2.690169 2.445626 3.898738 1.085409 16 17 18 19 16 H 0.000000 17 H 1.825598 0.000000 18 H 3.719521 2.135989 0.000000 19 H 4.965287 3.726273 1.787388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087345 0.8305986 0.7002688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1347442427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000022 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216891177795E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034890881 0.024326862 0.017611437 2 16 0.012601801 -0.006056143 0.025633783 3 8 0.003919540 0.001698954 0.000943870 4 6 0.001074433 -0.007001611 -0.004814379 5 6 0.003546635 -0.000580229 -0.006252775 6 6 -0.003716806 0.000679753 0.003680953 7 1 -0.000226838 -0.000049899 0.000144752 8 6 0.000569899 -0.002686375 0.001743697 9 1 -0.000096775 0.000179187 0.000022439 10 6 0.002198926 0.002715883 -0.000954782 11 1 -0.000108647 -0.000029957 -0.000008846 12 6 -0.001694022 0.002326796 0.002586968 13 1 -0.000022830 0.000102407 0.000011671 14 6 -0.034304828 -0.015937102 -0.019973794 15 6 -0.018900028 0.001089019 -0.019478861 16 1 -0.001817376 -0.001149898 -0.001549812 17 1 0.001656367 0.000896351 0.000842235 18 1 0.000926568 -0.000531381 0.000801645 19 1 -0.000496899 0.000007382 -0.000990202 ------------------------------------------------------------------- Cartesian Forces: Max 0.034890881 RMS 0.010056807 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 = 0.000005476 at pt 28 Maximum DWI gradient std dev = 0.003853952 at pt 25 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86048 # 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 8 0 -1.602042 1.210172 -0.366808 2 16 0 -1.996364 -0.274891 -0.221736 3 8 0 -1.761768 -1.362322 -1.134637 4 6 0 0.804422 0.971784 0.353347 5 6 0 0.544183 -0.323589 0.871183 6 6 0 1.957955 1.183866 -0.464665 7 1 0 2.135478 2.178760 -0.871881 8 6 0 2.821101 0.149677 -0.738995 9 1 0 3.699630 0.300622 -1.362264 10 6 0 2.564966 -1.149259 -0.213892 11 1 0 3.257996 -1.955952 -0.453805 12 6 0 1.462318 -1.381839 0.571481 13 1 0 1.255053 -2.377015 0.961790 14 6 0 -0.240359 1.958444 0.451578 15 6 0 -0.729044 -0.608528 1.467052 16 1 0 -0.151246 2.876002 -0.128171 17 1 0 -0.781698 2.084837 1.390925 18 1 0 -1.161863 0.115589 2.153194 19 1 0 -0.905586 -1.619572 1.822531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.543356 0.000000 3 O 2.689387 1.439073 0.000000 4 C 2.523196 3.119186 3.774584 0.000000 5 C 2.913988 2.766084 3.227955 1.419108 0.000000 6 C 3.561438 4.221803 4.557222 1.429951 2.460825 7 H 3.893882 4.849249 5.272271 2.174784 3.439803 8 C 4.563701 4.863721 4.842041 2.436404 2.828606 9 H 5.470460 5.837496 5.713499 3.431619 3.915964 10 C 4.791059 4.644384 4.428746 2.814267 2.437762 11 H 5.801024 5.521605 5.100389 3.904248 3.432927 12 C 4.121797 3.717123 3.647732 2.453559 1.432721 13 H 4.774523 4.048626 3.811275 3.433326 2.174881 14 C 1.756089 2.919707 3.982242 1.440387 2.449336 15 C 2.726323 2.137620 2.898881 2.467639 1.434349 16 H 2.221878 3.652580 4.644367 2.184309 3.423406 17 H 2.127823 3.105545 4.384280 2.198007 2.797965 18 H 2.782495 2.547383 3.654304 2.799784 2.178766 19 H 3.644956 2.678990 3.089347 3.434785 2.164824 6 7 8 9 10 6 C 0.000000 7 H 1.089566 0.000000 8 C 1.374709 2.145906 0.000000 9 H 2.149240 2.492879 1.087686 0.000000 10 C 2.423803 3.419521 1.424280 2.169880 0.000000 11 H 3.398335 4.304727 2.169305 2.472340 1.090230 12 C 2.811066 3.900552 2.430880 3.402294 1.373585 13 H 3.899836 4.989247 3.424814 4.306614 2.146039 14 C 2.504407 2.728495 3.749885 4.643480 4.239164 15 C 3.763532 4.630882 4.247947 5.333361 3.737441 16 H 2.724937 2.503669 4.079314 4.794248 4.856735 17 H 3.429383 3.693107 4.611027 5.553898 4.922904 18 H 4.210423 4.927495 4.922390 6.002232 4.592623 19 H 4.614151 5.561947 4.855909 5.919297 4.051289 11 12 13 14 15 11 H 0.000000 12 C 2.145990 0.000000 13 H 2.488571 1.088887 0.000000 14 C 5.327353 3.751130 4.614410 0.000000 15 C 4.626201 2.490407 2.705454 2.803452 0.000000 16 H 5.922562 4.606768 5.546159 1.089019 3.875633 17 H 6.004177 4.210100 4.923479 1.091512 2.694955 18 H 5.533794 3.410342 3.670695 2.672224 1.087413 19 H 4.757128 2.688608 2.446008 3.888989 1.086159 16 17 18 19 16 H 0.000000 17 H 1.825120 0.000000 18 H 3.721001 2.145580 0.000000 19 H 4.958270 3.731525 1.784881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147081 0.8330367 0.7014645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3884823049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273408776192E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.038561662 0.027644167 0.019362813 2 16 0.013794870 -0.007061077 0.028864106 3 8 0.004526394 0.002054045 0.001138492 4 6 0.000639864 -0.007013368 -0.005786693 5 6 0.003329483 -0.001348665 -0.006772285 6 6 -0.003934524 0.000881692 0.004109727 7 1 -0.000241019 -0.000045170 0.000157556 8 6 0.000648207 -0.002853179 0.002014620 9 1 -0.000115451 0.000203721 0.000017948 10 6 0.002505382 0.002906057 -0.000940826 11 1 -0.000119020 -0.000039197 -0.000012134 12 6 -0.001741537 0.002394942 0.002891754 13 1 -0.000001371 0.000094287 0.000014377 14 6 -0.037771172 -0.018070336 -0.022273490 15 6 -0.020364294 0.001084238 -0.021493160 16 1 -0.001887273 -0.001208780 -0.001609616 17 1 0.001822111 0.000990367 0.000727259 18 1 0.000948500 -0.000602336 0.000742564 19 1 -0.000600812 -0.000011409 -0.001153012 ------------------------------------------------------------------- Cartesian Forces: Max 0.038561662 RMS 0.011152082 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 = 0.000006622 at pt 28 Maximum DWI gradient std dev = 0.003236978 at pt 24 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12630 # 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 8 0 -1.586810 1.221209 -0.359187 2 16 0 -1.993629 -0.276309 -0.215948 3 8 0 -1.759930 -1.361451 -1.134160 4 6 0 0.804617 0.968194 0.350172 5 6 0 0.545800 -0.324438 0.867604 6 6 0 1.955909 1.184365 -0.462488 7 1 0 2.134017 2.178530 -0.870900 8 6 0 2.821445 0.148208 -0.737902 9 1 0 3.698887 0.301924 -1.362149 10 6 0 2.566304 -1.147746 -0.214351 11 1 0 3.257281 -1.956219 -0.453880 12 6 0 1.461430 -1.380626 0.573015 13 1 0 1.255140 -2.376500 0.961901 14 6 0 -0.260178 1.948830 0.439720 15 6 0 -0.739672 -0.608025 1.455688 16 1 0 -0.162741 2.868541 -0.138019 17 1 0 -0.770805 2.091139 1.395696 18 1 0 -1.156303 0.111964 2.157608 19 1 0 -0.909557 -1.619737 1.815076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.558390 0.000000 3 O 2.701978 1.440577 0.000000 4 C 2.507216 3.114395 3.769269 0.000000 5 C 2.905523 2.761358 3.224724 1.416199 0.000000 6 C 3.544416 4.218198 4.554095 1.425700 2.456427 7 H 3.875934 4.846922 5.269117 2.173300 3.436521 8 C 4.552743 4.861850 4.839947 2.433902 2.824819 9 H 5.457986 5.835483 5.711171 3.428230 3.912299 10 C 4.783438 4.642455 4.428094 2.810592 2.435343 11 H 5.793983 5.518221 5.097935 3.900545 3.429454 12 C 4.114647 3.712063 3.645816 2.449086 1.428529 13 H 4.771316 4.043838 3.809782 3.429892 2.173249 14 C 1.711034 2.895858 3.960343 1.450329 2.449578 15 C 2.712473 2.115847 2.883729 2.468089 1.441771 16 H 2.188742 3.639822 4.629918 2.187562 3.421757 17 H 2.121852 3.114081 4.393053 2.199109 2.801311 18 H 2.783886 2.546692 3.656646 2.800922 2.179843 19 H 3.641025 2.665533 3.080234 3.432452 2.166464 6 7 8 9 10 6 C 0.000000 7 H 1.089444 0.000000 8 C 1.377907 2.147663 0.000000 9 H 2.150829 2.492348 1.087758 0.000000 10 C 2.423405 3.417900 1.420810 2.168347 0.000000 11 H 3.399546 4.304855 2.167772 2.473697 1.090162 12 C 2.809974 3.899341 2.430119 3.403240 1.376562 13 H 3.898682 4.987974 3.422980 4.306630 2.147686 14 C 2.511858 2.739098 3.758382 4.651154 4.243300 15 C 3.762741 4.629902 4.250327 5.335637 3.742968 16 H 2.725877 2.507653 4.082332 4.795642 4.856343 17 H 3.421996 3.685523 4.607763 5.548436 4.921272 18 H 4.207233 4.926333 4.920140 5.999804 4.590301 19 H 4.610985 5.559194 4.854246 5.918217 4.052525 11 12 13 14 15 11 H 0.000000 12 C 2.147300 0.000000 13 H 2.487899 1.088831 0.000000 14 C 5.331083 3.750598 4.612737 0.000000 15 C 4.630304 2.494169 2.711200 2.792779 0.000000 16 H 5.922383 4.604229 5.543524 1.090479 3.867721 17 H 6.002292 4.208662 4.924675 1.093106 2.700010 18 H 5.529645 3.404599 3.665682 2.669879 1.088420 19 H 4.756461 2.687279 2.446734 3.879171 1.087006 16 17 18 19 16 H 0.000000 17 H 1.823836 0.000000 18 H 3.722336 2.155516 0.000000 19 H 4.951460 3.737075 1.782415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206497 0.8354840 0.7026266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6487650554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334149301152E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-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 8 0.040238663 0.029462952 0.020050403 2 16 0.014633550 -0.007622159 0.031288597 3 8 0.005038023 0.002539323 0.001366703 4 6 -0.000120706 -0.006640785 -0.006622567 5 6 0.002695654 -0.002139101 -0.007043654 6 6 -0.003950848 0.001044113 0.004319498 7 1 -0.000243598 -0.000033890 0.000169341 8 6 0.000684237 -0.002773039 0.002240499 9 1 -0.000127594 0.000224212 0.000020431 10 6 0.002686713 0.002921855 -0.000797635 11 1 -0.000118358 -0.000043843 -0.000009740 12 6 -0.001646628 0.002282915 0.003051783 13 1 0.000029568 0.000078537 0.000023652 14 6 -0.039116624 -0.019362238 -0.023511802 15 6 -0.020890003 0.000951575 -0.022763614 16 1 -0.001853874 -0.001208635 -0.001601432 17 1 0.001875605 0.001011090 0.000520513 18 1 0.000894800 -0.000653333 0.000602364 19 1 -0.000708579 -0.000039552 -0.001303339 ------------------------------------------------------------------- Cartesian Forces: Max 0.040238663 RMS 0.011724375 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 = 0.000007113 at pt 19 Maximum DWI gradient std dev = 0.002855751 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39213 # 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 8 0 -1.571664 1.232400 -0.351680 2 16 0 -1.990826 -0.277762 -0.209899 3 8 0 -1.757955 -1.360392 -1.133602 4 6 0 0.804363 0.964942 0.346686 5 6 0 0.546976 -0.325658 0.864015 6 6 0 1.953943 1.184921 -0.460306 7 1 0 2.132599 2.178387 -0.869864 8 6 0 2.821790 0.146869 -0.736729 9 1 0 3.698115 0.303309 -1.361999 10 6 0 2.567674 -1.146296 -0.214698 11 1 0 3.256618 -1.956487 -0.453918 12 6 0 1.460640 -1.379535 0.574561 13 1 0 1.255429 -2.376104 0.962089 14 6 0 -0.279710 1.939014 0.427777 15 6 0 -0.750127 -0.607627 1.444102 16 1 0 -0.173492 2.861396 -0.147411 17 1 0 -0.760078 2.097234 1.398884 18 1 0 -1.151361 0.108150 2.160897 19 1 0 -0.914076 -1.620094 1.806935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.573654 0.000000 3 O 2.714530 1.442062 0.000000 4 C 2.490934 3.109209 3.763496 0.000000 5 C 2.897256 2.756088 3.220846 1.414047 0.000000 6 C 3.527599 4.214658 4.550838 1.421675 2.452597 7 H 3.858104 4.844673 5.265825 2.171785 3.433770 8 C 4.541924 4.859952 4.837706 2.431675 2.821425 9 H 5.445597 5.833441 5.708657 3.425079 3.909017 10 C 4.776094 4.640506 4.427334 2.807444 2.433164 11 H 5.787206 5.514828 5.095413 3.897341 3.426180 12 C 4.107918 3.707007 3.643836 2.445240 1.424507 13 H 4.768621 4.039154 3.808421 3.427065 2.171601 14 C 1.666134 2.872045 3.938171 1.459659 2.449990 15 C 2.699158 2.093768 2.868262 2.468550 1.448615 16 H 2.156441 3.627798 4.615906 2.190175 3.420434 17 H 2.114494 3.121462 4.400502 2.199246 2.804440 18 H 2.784534 2.544465 3.657635 2.801840 2.180468 19 H 3.637136 2.651201 3.070234 3.430419 2.167795 6 7 8 9 10 6 C 0.000000 7 H 1.089326 0.000000 8 C 1.380986 2.149366 0.000000 9 H 2.152308 2.491778 1.087834 0.000000 10 C 2.423130 3.416438 1.417521 2.166922 0.000000 11 H 3.400801 4.305068 2.166371 2.475118 1.090082 12 C 2.809044 3.898294 2.429427 3.404191 1.379439 13 H 3.897695 4.986870 3.421237 4.306664 2.149242 14 C 2.519236 2.749619 3.766584 4.658532 4.247293 15 C 3.761914 4.628869 4.252515 5.337684 3.748278 16 H 2.726618 2.511273 4.085054 4.796704 4.855935 17 H 3.413914 3.677144 4.603754 5.542213 4.919153 18 H 4.203932 4.925016 4.917688 5.997191 4.587843 19 H 4.608039 5.556612 4.852739 5.917256 4.053895 11 12 13 14 15 11 H 0.000000 12 C 2.148529 0.000000 13 H 2.487149 1.088780 0.000000 14 C 5.334597 3.750083 4.611115 0.000000 15 C 4.634211 2.497886 2.717003 2.782012 0.000000 16 H 5.922127 4.601861 5.541138 1.092206 3.859993 17 H 5.999948 4.207020 4.925831 1.094914 2.705257 18 H 5.525419 3.398855 3.660778 2.667497 1.089550 19 H 4.755975 2.686241 2.447870 3.869334 1.087941 16 17 18 19 16 H 0.000000 17 H 1.821828 0.000000 18 H 3.723557 2.165691 0.000000 19 H 4.944864 3.742826 1.780006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266569 0.8379686 0.7037690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9192189514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396158639528E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.039701595 0.029624586 0.019544471 2 16 0.015093765 -0.007758929 0.032888508 3 8 0.005455164 0.003139058 0.001618137 4 6 -0.001082579 -0.006063212 -0.007275903 5 6 0.001764505 -0.002840545 -0.007145731 6 6 -0.003802086 0.001150921 0.004319446 7 1 -0.000235429 -0.000017514 0.000182177 8 6 0.000680929 -0.002475425 0.002422518 9 1 -0.000131654 0.000240137 0.000031659 10 6 0.002745203 0.002792351 -0.000539802 11 1 -0.000105907 -0.000042309 -0.000000664 12 6 -0.001436359 0.002018888 0.003072571 13 1 0.000067032 0.000057995 0.000040348 14 6 -0.038191408 -0.019575690 -0.023558707 15 6 -0.020600282 0.000692395 -0.023314443 16 1 -0.001717396 -0.001147369 -0.001533467 17 1 0.001822263 0.000965717 0.000267537 18 1 0.000780946 -0.000684799 0.000410659 19 1 -0.000808301 -0.000076256 -0.001429312 ------------------------------------------------------------------- Cartesian Forces: Max 0.039701595 RMS 0.011742294 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= -0.0023290369 Current lowest Hessian eigenvalue = 0.0002845409 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007325 at pt 19 Maximum DWI gradient std dev = 0.002619748 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65795 # 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 8 0 -1.556728 1.243651 -0.344391 2 16 0 -1.987893 -0.279247 -0.203444 3 8 0 -1.755777 -1.359051 -1.132928 4 6 0 0.803577 0.961929 0.342813 5 6 0 0.547646 -0.327247 0.860303 6 6 0 1.952034 1.185531 -0.458112 7 1 0 2.131218 2.178350 -0.868710 8 6 0 2.822133 0.145693 -0.735439 9 1 0 3.697327 0.304818 -1.361747 10 6 0 2.569084 -1.144902 -0.214895 11 1 0 3.256047 -1.956728 -0.453878 12 6 0 1.459960 -1.378580 0.576128 13 1 0 1.255967 -2.375831 0.962409 14 6 0 -0.298744 1.929110 0.415786 15 6 0 -0.760549 -0.607381 1.432074 16 1 0 -0.183413 2.854588 -0.156475 17 1 0 -0.749604 2.103059 1.400508 18 1 0 -1.147107 0.104071 2.162998 19 1 0 -0.919285 -1.620709 1.797878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.589021 0.000000 3 O 2.726806 1.443535 0.000000 4 C 2.474400 3.103421 3.757000 0.000000 5 C 2.889187 2.750059 3.216107 1.412540 0.000000 6 C 3.511086 4.211111 4.547322 1.417897 2.449290 7 H 3.840510 4.842462 5.262295 2.170276 3.431501 8 C 4.531319 4.857978 4.835237 2.429699 2.818396 9 H 5.433371 5.831340 5.705888 3.422150 3.906085 10 C 4.769097 4.638484 4.426406 2.804780 2.431218 11 H 5.780763 5.511404 5.092809 3.894597 3.423115 12 C 4.101689 3.701886 3.641733 2.441977 1.420694 13 H 4.766511 4.034539 3.807214 3.424791 2.169986 14 C 1.621803 2.848423 3.915797 1.468290 2.450534 15 C 2.686271 2.070983 2.852144 2.468950 1.454913 16 H 2.125188 3.616528 4.602232 2.192167 3.419409 17 H 2.105874 3.127524 4.406460 2.198470 2.807324 18 H 2.784499 2.540454 3.657094 2.802528 2.180651 19 H 3.633209 2.635666 3.059054 3.428627 2.168866 6 7 8 9 10 6 C 0.000000 7 H 1.089214 0.000000 8 C 1.383924 2.151004 0.000000 9 H 2.153662 2.491166 1.087909 0.000000 10 C 2.422978 3.415143 1.414438 2.165615 0.000000 11 H 3.402097 4.305369 2.165118 2.476599 1.089997 12 C 2.808283 3.897421 2.428813 3.405143 1.382201 13 H 3.896882 4.985942 3.419597 4.306718 2.150699 14 C 2.526382 2.759848 3.774357 4.665462 4.251088 15 C 3.761043 4.627766 4.254509 5.339495 3.753384 16 H 2.727062 2.514376 4.087373 4.797307 4.855468 17 H 3.405169 3.667990 4.599006 5.535244 4.916551 18 H 4.200530 4.923545 4.915032 5.994386 4.585236 19 H 4.605317 5.554197 4.851400 5.916417 4.055412 11 12 13 14 15 11 H 0.000000 12 C 2.149674 0.000000 13 H 2.486330 1.088731 0.000000 14 C 5.337845 3.749608 4.609603 0.000000 15 C 4.637951 2.501609 2.722928 2.771262 0.000000 16 H 5.921747 4.599683 5.539042 1.094209 3.852506 17 H 5.997154 4.205185 4.926936 1.096910 2.710646 18 H 5.521114 3.393111 3.655967 2.665190 1.090799 19 H 4.755703 2.685536 2.449477 3.859594 1.088964 16 17 18 19 16 H 0.000000 17 H 1.819221 0.000000 18 H 3.724782 2.176087 0.000000 19 H 4.938551 3.748752 1.777662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328309 0.8405198 0.7049015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2027634556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456407074279E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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 8 0.036826890 0.028078612 0.017762722 2 16 0.015116771 -0.007538045 0.033656604 3 8 0.005787289 0.003823123 0.001875740 4 6 -0.002093909 -0.005434211 -0.007717408 5 6 0.000662183 -0.003385556 -0.007152531 6 6 -0.003525839 0.001191291 0.004129507 7 1 -0.000217528 0.000002386 0.000197663 8 6 0.000646277 -0.002007673 0.002563894 9 1 -0.000126427 0.000250984 0.000052693 10 6 0.002693734 0.002555415 -0.000188157 11 1 -0.000081472 -0.000033385 0.000016062 12 6 -0.001146779 0.001639019 0.002967340 13 1 0.000107707 0.000035513 0.000064657 14 6 -0.034957332 -0.018514509 -0.022333992 15 6 -0.019626651 0.000313213 -0.023173456 16 1 -0.001483187 -0.001024935 -0.001414206 17 1 0.001679346 0.000869484 0.000015476 18 1 0.000626315 -0.000699984 0.000197446 19 1 -0.000887386 -0.000120741 -0.001520055 ------------------------------------------------------------------- Cartesian Forces: Max 0.036826890 RMS 0.011203021 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002563925 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92375 # 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 8 0 -1.542222 1.254858 -0.337500 2 16 0 -1.984761 -0.280780 -0.196369 3 8 0 -1.753290 -1.357297 -1.132091 4 6 0 0.802172 0.959014 0.338429 5 6 0 0.547726 -0.329232 0.856290 6 6 0 1.950152 1.186193 -0.455890 7 1 0 2.129867 2.178449 -0.867340 8 6 0 2.822480 0.144718 -0.733971 9 1 0 3.696545 0.306508 -1.361300 10 6 0 2.570558 -1.143546 -0.214889 11 1 0 3.255631 -1.956901 -0.453692 12 6 0 1.459400 -1.377782 0.577736 13 1 0 1.256823 -2.375683 0.962944 14 6 0 -0.316956 1.919337 0.403822 15 6 0 -0.771136 -0.607358 1.419296 16 1 0 -0.192315 2.848194 -0.165341 17 1 0 -0.739389 2.108616 1.400629 18 1 0 -1.143603 0.099578 2.163846 19 1 0 -0.925362 -1.621693 1.787584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.604351 0.000000 3 O 2.738481 1.445006 0.000000 4 C 2.457760 3.096787 3.749415 0.000000 5 C 2.881381 2.742977 3.210179 1.411559 0.000000 6 C 3.495055 4.207481 4.543355 1.414360 2.446453 7 H 3.823348 4.840266 5.258375 2.168797 3.429656 8 C 4.521086 4.855886 4.832414 2.427914 2.815682 9 H 5.421458 5.829168 5.702762 3.419391 3.903452 10 C 4.762597 4.636338 4.425224 2.802518 2.429482 11 H 5.774798 5.507931 5.090092 3.892233 3.420250 12 C 4.096118 3.696605 3.639410 2.439227 1.417109 13 H 4.765148 4.029949 3.806188 3.423000 2.168445 14 C 1.578723 2.825299 3.893381 1.476125 2.451217 15 C 2.673715 2.046928 2.834892 2.469229 1.460728 16 H 2.095378 3.606148 4.588835 2.193580 3.418688 17 H 2.096315 3.132182 4.410807 2.196876 2.809995 18 H 2.783936 2.534331 3.654779 2.803001 2.180407 19 H 3.629193 2.618481 3.046289 3.427020 2.169735 6 7 8 9 10 6 C 0.000000 7 H 1.089110 0.000000 8 C 1.386707 2.152571 0.000000 9 H 2.154878 2.490509 1.087983 0.000000 10 C 2.422947 3.414023 1.411572 2.164432 0.000000 11 H 3.403428 4.305760 2.164019 2.478141 1.089907 12 C 2.807702 3.896736 2.428285 3.406099 1.384844 13 H 3.896250 4.985205 3.418074 4.306798 2.152058 14 C 2.533059 2.769466 3.781521 4.671730 4.254620 15 C 3.760127 4.626580 4.256319 5.341071 3.758321 16 H 2.727056 2.516723 4.089146 4.797262 4.854886 17 H 3.395756 3.658031 4.593508 5.527508 4.913472 18 H 4.197031 4.921931 4.912148 5.991369 4.582437 19 H 4.602823 5.551948 4.850234 5.915695 4.057089 11 12 13 14 15 11 H 0.000000 12 C 2.150737 0.000000 13 H 2.485452 1.088683 0.000000 14 C 5.340780 3.749223 4.608318 0.000000 15 C 4.641573 2.505407 2.729075 2.760734 0.000000 16 H 5.921184 4.597738 5.537321 1.096476 3.845380 17 H 5.993923 4.203188 4.928018 1.099045 2.716223 18 H 5.516690 3.387324 3.651182 2.663184 1.092174 19 H 4.755668 2.685203 2.451624 3.850175 1.090091 16 17 18 19 16 H 0.000000 17 H 1.816185 0.000000 18 H 3.726252 2.186806 0.000000 19 H 4.932663 3.754933 1.775381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392900 0.8431726 0.7060290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5017247782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511927749344E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.031595056 0.024863135 0.014685179 2 16 0.014596949 -0.007035956 0.033551972 3 8 0.006046149 0.004551637 0.002114841 4 6 -0.003001672 -0.004854754 -0.007919982 5 6 -0.000500711 -0.003745514 -0.007117107 6 6 -0.003146949 0.001155673 0.003766141 7 1 -0.000190498 0.000024309 0.000216726 8 6 0.000592330 -0.001421981 0.002665263 9 1 -0.000110378 0.000255904 0.000084308 10 6 0.002548140 0.002247466 0.000237113 11 1 -0.000044769 -0.000016101 0.000041981 12 6 -0.000814520 0.001177948 0.002746768 13 1 0.000148201 0.000013588 0.000096236 14 6 -0.029484092 -0.016056704 -0.019816306 15 6 -0.018058220 -0.000178646 -0.022332389 16 1 -0.001162179 -0.000844767 -0.001251143 17 1 0.001468977 0.000740980 -0.000194610 18 1 0.000450773 -0.000703541 -0.000010184 19 1 -0.000932586 -0.000172679 -0.001564809 ------------------------------------------------------------------- Cartesian Forces: Max 0.033551972 RMS 0.010133992 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002798706 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18951 # 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 8 0 -1.528559 1.265856 -0.331335 2 16 0 -1.981354 -0.282398 -0.188345 3 8 0 -1.750310 -1.354919 -1.131021 4 6 0 0.800028 0.956007 0.333327 5 6 0 0.547065 -0.331699 0.851692 6 6 0 1.948261 1.186906 -0.453620 7 1 0 2.128553 2.178734 -0.865598 8 6 0 2.822843 0.143998 -0.732226 9 1 0 3.695819 0.308470 -1.360496 10 6 0 2.572137 -1.142198 -0.214586 11 1 0 3.255484 -1.956930 -0.453230 12 6 0 1.458974 -1.377179 0.579409 13 1 0 1.258109 -2.375673 0.963832 14 6 0 -0.333780 1.910091 0.392041 15 6 0 -0.782152 -0.607684 1.405337 16 1 0 -0.199838 2.842382 -0.174145 17 1 0 -0.729371 2.113970 1.399327 18 1 0 -1.140930 0.094397 2.163327 19 1 0 -0.932542 -1.623247 1.775569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.619432 0.000000 3 O 2.749023 1.446485 0.000000 4 C 2.441331 3.088993 3.740176 0.000000 5 C 2.874012 2.734411 3.202508 1.410985 0.000000 6 C 3.479865 4.203700 4.538631 1.411042 2.444044 7 H 3.807000 4.838096 5.253830 2.167363 3.428187 8 C 4.511538 4.853651 4.829029 2.426220 2.813228 9 H 5.410165 5.826951 5.699109 3.416716 3.901057 10 C 4.756895 4.634028 4.423646 2.800543 2.427915 11 H 5.769599 5.504424 5.087218 3.890133 3.417562 12 C 4.091508 3.691050 3.636698 2.436909 1.413770 13 H 4.764840 4.025348 3.805382 3.421617 2.167023 14 C 1.538118 2.803276 3.871248 1.482985 2.452099 15 C 2.661447 2.020822 2.815813 2.469337 1.466119 16 H 2.067763 3.596978 4.575687 2.194464 3.418332 17 H 2.086430 3.135402 4.413408 2.194606 2.812560 18 H 2.783147 2.525599 3.650286 2.803318 2.179741 19 H 3.625078 2.599008 3.031338 3.425553 2.170456 6 7 8 9 10 6 C 0.000000 7 H 1.089016 0.000000 8 C 1.389306 2.154061 0.000000 9 H 2.155930 2.489807 1.088054 0.000000 10 C 2.423031 3.413088 1.408938 2.163379 0.000000 11 H 3.404781 4.306244 2.163080 2.479730 1.089818 12 C 2.807326 3.896267 2.427860 3.407069 1.387362 13 H 3.895824 4.984688 3.416687 4.306920 2.153323 14 C 2.538868 2.777933 3.787787 4.676991 4.257795 15 C 3.759179 4.625308 4.257956 5.342415 3.763124 16 H 2.726360 2.517923 4.090150 4.796278 4.854107 17 H 3.385642 3.647164 4.587214 5.518946 4.909918 18 H 4.193458 4.920200 4.908990 5.988097 4.579356 19 H 4.600572 5.549876 4.849238 5.915079 4.058928 11 12 13 14 15 11 H 0.000000 12 C 2.151721 0.000000 13 H 2.484536 1.088631 0.000000 14 C 5.343328 3.749029 4.607476 0.000000 15 C 4.645131 2.509367 2.735576 2.750818 0.000000 16 H 5.920349 4.596107 5.536127 1.098942 3.838855 17 H 5.990264 4.201100 4.929161 1.101219 2.722173 18 H 5.512057 3.381395 3.646288 2.661896 1.093704 19 H 4.755886 2.685274 2.454386 3.841503 1.091356 16 17 18 19 16 H 0.000000 17 H 1.812955 0.000000 18 H 3.728385 2.198126 0.000000 19 H 4.927482 3.761599 1.773156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461788 0.8459679 0.7071476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8172054286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560054820565E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.024224418 0.020172902 0.010444984 2 16 0.013368568 -0.006311735 0.032458708 3 8 0.006239941 0.005271115 0.002298066 4 6 -0.003659599 -0.004368086 -0.007845031 5 6 -0.001622311 -0.003915986 -0.007066400 6 6 -0.002673617 0.001034297 0.003237094 7 1 -0.000154163 0.000046628 0.000239005 8 6 0.000538168 -0.000775667 0.002720803 9 1 -0.000080985 0.000253193 0.000127138 10 6 0.002325715 0.001900625 0.000716878 11 1 0.000004938 0.000010255 0.000079799 12 6 -0.000476624 0.000666806 0.002413311 13 1 0.000184758 -0.000005690 0.000133755 14 6 -0.022084225 -0.012250725 -0.016124407 15 6 -0.015920237 -0.000777610 -0.020713617 16 1 -0.000775750 -0.000617749 -0.001051874 17 1 0.001213918 0.000600085 -0.000332349 18 1 0.000275216 -0.000700317 -0.000185546 19 1 -0.000928131 -0.000232341 -0.001550319 ------------------------------------------------------------------- Cartesian Forces: Max 0.032458708 RMS 0.008625765 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 = 0.000007028 at pt 29 Maximum DWI gradient std dev = 0.003440730 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 3.45513 # 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 8 0 -1.516549 1.276324 -0.326494 2 16 0 -1.977639 -0.284152 -0.178909 3 8 0 -1.746519 -1.351562 -1.129618 4 6 0 0.796985 0.952652 0.327202 5 6 0 0.545396 -0.334821 0.846048 6 6 0 1.946344 1.187652 -0.451303 7 1 0 2.127320 2.179292 -0.863222 8 6 0 2.823260 0.143627 -0.730044 9 1 0 3.695285 0.310826 -1.359035 10 6 0 2.573890 -1.140812 -0.213811 11 1 0 3.255846 -1.956666 -0.452220 12 6 0 1.458709 -1.376854 0.581163 13 1 0 1.260012 -2.375827 0.965306 14 6 0 -0.348167 1.902114 0.380762 15 6 0 -0.793843 -0.608611 1.389705 16 1 0 -0.205301 2.837482 -0.183000 17 1 0 -0.719475 2.119266 1.396691 18 1 0 -1.139198 0.088036 2.161301 19 1 0 -0.941069 -1.625755 1.761166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.633852 0.000000 3 O 2.757477 1.447973 0.000000 4 C 2.425803 3.079671 3.728423 0.000000 5 C 2.867448 2.723749 3.192161 1.410704 0.000000 6 C 3.466276 4.199767 4.532654 1.407949 2.442068 7 H 3.792256 4.836065 5.248288 2.165997 3.427076 8 C 4.503310 4.851327 4.824742 2.424475 2.810986 9 H 5.400143 5.824840 5.694681 3.414012 3.898852 10 C 4.752572 4.631577 4.421431 2.798693 2.426461 11 H 5.765742 5.501033 5.084159 3.888139 3.415028 12 C 4.088442 3.685132 3.633304 2.434948 1.410723 13 H 4.766156 4.020785 3.804872 3.420576 2.165780 14 C 1.502311 2.783554 3.850070 1.488529 2.453329 15 C 2.649646 1.991783 2.794022 2.469249 1.471083 16 H 2.043814 3.589680 4.562842 2.194873 3.418478 17 H 2.077316 3.137183 4.414035 2.191905 2.815253 18 H 2.782722 2.513582 3.642997 2.803620 2.178659 19 H 3.620990 2.576484 3.013397 3.424219 2.171067 6 7 8 9 10 6 C 0.000000 7 H 1.088935 0.000000 8 C 1.391641 2.155458 0.000000 9 H 2.156756 2.489078 1.088123 0.000000 10 C 2.423213 3.412368 1.406580 2.162480 0.000000 11 H 3.406102 4.306813 2.162302 2.481319 1.089734 12 C 2.807216 3.896083 2.427576 3.408064 1.389722 13 H 3.895666 4.984460 3.415495 4.307112 2.154496 14 C 2.543141 2.784306 3.792640 4.680661 4.260438 15 C 3.758257 4.623989 4.259417 5.343520 3.767775 16 H 2.724610 2.517347 4.090023 4.793914 4.853007 17 H 3.374845 3.635251 4.580079 5.509500 4.905923 18 H 4.189919 4.918458 4.905511 5.984532 4.575833 19 H 4.598634 5.548045 4.848404 5.914540 4.060867 11 12 13 14 15 11 H 0.000000 12 C 2.152617 0.000000 13 H 2.483632 1.088574 0.000000 14 C 5.345367 3.749212 4.607462 0.000000 15 C 4.648647 2.513549 2.742533 2.742323 0.000000 16 H 5.919111 4.594943 5.535733 1.101432 3.833450 17 H 5.986223 4.199098 4.930550 1.103239 2.728899 18 H 5.507060 3.375183 3.641048 2.662128 1.095421 19 H 4.756330 2.685758 2.457796 3.834437 1.092813 16 17 18 19 16 H 0.000000 17 H 1.809872 0.000000 18 H 3.731938 2.210586 0.000000 19 H 4.923579 3.769235 1.771001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536429 0.8489342 0.7082309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1458772370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598964614334E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.015532654 0.014568613 0.005556017 2 16 0.011206750 -0.005382806 0.030155984 3 8 0.006364730 0.005900188 0.002364734 4 6 -0.003934628 -0.003955485 -0.007439686 5 6 -0.002575588 -0.003901511 -0.006992300 6 6 -0.002106398 0.000821094 0.002550405 7 1 -0.000108095 0.000066464 0.000261250 8 6 0.000517275 -0.000146512 0.002715140 9 1 -0.000034568 0.000239783 0.000180978 10 6 0.002052882 0.001545883 0.001224078 11 1 0.000068380 0.000045241 0.000133514 12 6 -0.000177397 0.000140339 0.001961077 13 1 0.000212183 -0.000020538 0.000172895 14 6 -0.013674154 -0.007548050 -0.011723087 15 6 -0.013185266 -0.001474119 -0.018151839 16 1 -0.000369238 -0.000371762 -0.000829975 17 1 0.000937211 0.000467711 -0.000384314 18 1 0.000126703 -0.000694716 -0.000296877 19 1 -0.000853436 -0.000299817 -0.001457996 ------------------------------------------------------------------- Cartesian Forces: Max 0.030155984 RMS 0.006896039 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 = 0.000005826 at pt 33 Maximum DWI gradient std dev = 0.004458755 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.72038 # 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 8 0 -1.507588 1.285660 -0.323900 2 16 0 -1.973821 -0.286049 -0.167669 3 8 0 -1.741460 -1.346719 -1.127794 4 6 0 0.792921 0.948676 0.319756 5 6 0 0.542358 -0.338823 0.838736 6 6 0 1.944465 1.188364 -0.449048 7 1 0 2.126333 2.180232 -0.859864 8 6 0 2.823832 0.143742 -0.727218 9 1 0 3.695292 0.313673 -1.356376 10 6 0 2.575910 -1.139353 -0.212261 11 1 0 3.257201 -1.955840 -0.450087 12 6 0 1.458636 -1.376971 0.582928 13 1 0 1.262764 -2.376190 0.967695 14 6 0 -0.358478 1.896589 0.370535 15 6 0 -0.806053 -0.610605 1.372382 16 1 0 -0.207667 2.834033 -0.191902 17 1 0 -0.709815 2.124697 1.392823 18 1 0 -1.138410 0.079758 2.157882 19 1 0 -0.950791 -1.629884 1.743932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.646830 0.000000 3 O 2.762311 1.449432 0.000000 4 C 2.412507 3.068711 3.713129 0.000000 5 C 2.862332 2.710497 3.177880 1.410594 0.000000 6 C 3.455691 4.195954 4.524752 1.405192 2.440613 7 H 3.780595 4.834556 5.241277 2.164768 3.426347 8 C 4.497537 4.849256 4.819110 2.422534 2.808950 9 H 5.392655 5.823361 5.689237 3.411218 3.896827 10 C 4.750591 4.629273 4.418244 2.796777 2.425032 11 H 5.764240 5.498322 5.081036 3.886071 3.412650 12 C 4.087838 3.679030 3.628787 2.433325 1.408103 13 H 4.769928 4.016618 3.804767 3.419841 2.164828 14 C 1.475102 2.768195 3.831015 1.492259 2.455154 15 C 2.639194 1.959789 2.769067 2.469027 1.475417 16 H 2.026000 3.585359 4.550505 2.194889 3.419322 17 H 2.070643 3.137601 4.412316 2.189227 2.818489 18 H 2.783834 2.497982 3.632379 2.804240 2.177231 19 H 3.617506 2.550824 2.992015 3.423124 2.171569 6 7 8 9 10 6 C 0.000000 7 H 1.088874 0.000000 8 C 1.393521 2.156708 0.000000 9 H 2.157249 2.488413 1.088191 0.000000 10 C 2.423440 3.411913 1.404628 2.161782 0.000000 11 H 3.407242 4.307420 2.161679 2.482735 1.089664 12 C 2.807481 3.896300 2.427511 3.409078 1.391794 13 H 3.895885 4.984646 3.414633 4.307419 2.155554 14 C 2.544964 2.787224 3.795343 4.681976 4.262303 15 C 3.757558 4.622832 4.260683 5.344391 3.772047 16 H 2.721400 2.514196 4.088301 4.789708 4.851444 17 H 3.363690 3.622350 4.572244 5.499352 4.901664 18 H 4.186790 4.917044 4.901760 5.980752 4.571650 19 H 4.597194 5.546659 4.847691 5.914001 4.062626 11 12 13 14 15 11 H 0.000000 12 C 2.153380 0.000000 13 H 2.482856 1.088508 0.000000 14 C 5.346752 3.750094 4.608868 0.000000 15 C 4.651997 2.517810 2.749739 2.736794 0.000000 16 H 5.917334 4.594505 5.536538 1.103576 3.830219 17 H 5.981999 4.197593 4.932524 1.104783 2.737071 18 H 5.501505 3.368558 3.635088 2.665291 1.097303 19 H 4.756802 2.686491 2.461573 3.830544 1.094499 16 17 18 19 16 H 0.000000 17 H 1.807391 0.000000 18 H 3.738154 2.225036 0.000000 19 H 4.922016 3.778654 1.769020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616592 0.8520029 0.7091954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4711865134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628560202143E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.007425596 0.009251171 0.001203945 2 16 0.007958915 -0.004215614 0.026421035 3 8 0.006388588 0.006317355 0.002227092 4 6 -0.003755239 -0.003536765 -0.006683905 5 6 -0.003158769 -0.003705228 -0.006825281 6 6 -0.001477791 0.000531702 0.001757953 7 1 -0.000054651 0.000077869 0.000273377 8 6 0.000582321 0.000343921 0.002628973 9 1 0.000030816 0.000212400 0.000241679 10 6 0.001787681 0.001218157 0.001699207 11 1 0.000142897 0.000084127 0.000205370 12 6 0.000026903 -0.000343040 0.001391710 13 1 0.000222422 -0.000029714 0.000201567 14 6 -0.006222536 -0.003127778 -0.007677237 15 6 -0.009890403 -0.002221199 -0.014505809 16 1 -0.000030186 -0.000163100 -0.000618970 17 1 0.000668722 0.000364191 -0.000366092 18 1 0.000044129 -0.000688022 -0.000304751 19 1 -0.000689417 -0.000370433 -0.001269864 ------------------------------------------------------------------- Cartesian Forces: Max 0.026421035 RMS 0.005291584 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 = 0.000003850 at pt 33 Maximum DWI gradient std dev = 0.004966268 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98499 # 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 8 0 -1.502884 1.293279 -0.324145 2 16 0 -1.970660 -0.287901 -0.154941 3 8 0 -1.734744 -1.339961 -1.125645 4 6 0 0.787992 0.944015 0.311040 5 6 0 0.537855 -0.343776 0.829353 6 6 0 1.942821 1.188891 -0.447146 7 1 0 2.125903 2.181557 -0.855383 8 6 0 2.824782 0.144407 -0.723613 9 1 0 3.696508 0.316918 -1.351813 10 6 0 2.578310 -1.137828 -0.209603 11 1 0 3.260282 -1.954130 -0.445921 12 6 0 1.458743 -1.377737 0.584422 13 1 0 1.266414 -2.376812 0.971134 14 6 0 -0.363730 1.894351 0.361646 15 6 0 -0.817558 -0.614282 1.354950 16 1 0 -0.206392 2.832334 -0.200846 17 1 0 -0.700868 2.130431 1.387797 18 1 0 -1.137901 0.068850 2.154232 19 1 0 -0.960321 -1.636423 1.724767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.657581 0.000000 3 O 2.762266 1.450777 0.000000 4 C 2.402823 3.056946 3.693888 0.000000 5 C 2.859217 2.695293 3.158972 1.410540 0.000000 6 C 3.449479 4.193046 4.514414 1.403011 2.439764 7 H 3.773505 4.834322 5.232468 2.163806 3.426009 8 C 4.495350 4.848355 4.811886 2.420412 2.807145 9 H 5.389161 5.823668 5.682859 3.408489 3.895009 10 C 4.751794 4.628013 4.413890 2.794706 2.423511 11 H 5.766129 5.497613 5.078338 3.883871 3.410451 12 C 4.090362 3.673583 3.622722 2.432114 1.406095 13 H 4.776644 4.013757 3.805061 3.419431 2.164287 14 C 1.459201 2.758860 3.814772 1.494042 2.457807 15 C 2.632076 1.927678 2.742479 2.468973 1.478706 16 H 2.016131 3.584776 4.538629 2.194670 3.420949 17 H 2.067559 3.136996 4.407937 2.187165 2.822764 18 H 2.788331 2.480532 3.619193 2.805768 2.175712 19 H 3.616016 2.524401 2.968580 3.422555 2.171919 6 7 8 9 10 6 C 0.000000 7 H 1.088835 0.000000 8 C 1.394718 2.157725 0.000000 9 H 2.157355 2.487996 1.088256 0.000000 10 C 2.423612 3.411747 1.403239 2.161318 0.000000 11 H 3.407974 4.307944 2.161164 2.483665 1.089624 12 C 2.808210 3.897013 2.427744 3.410052 1.393364 13 H 3.896574 4.985340 3.414268 4.307856 2.156454 14 C 2.544012 2.786022 3.795616 4.680788 4.263336 15 C 3.757483 4.622364 4.261769 5.345138 3.775427 16 H 2.716742 2.508292 4.084881 4.783793 4.849416 17 H 3.352999 3.609031 4.564269 5.489190 4.897572 18 H 4.184795 4.916679 4.898016 5.977073 4.566620 19 H 4.596503 5.546073 4.846950 5.913285 4.063533 11 12 13 14 15 11 H 0.000000 12 C 2.153921 0.000000 13 H 2.482381 1.088434 0.000000 14 C 5.347563 3.752012 4.612123 0.000000 15 C 4.654795 2.521533 2.756224 2.736028 0.000000 16 H 5.915077 4.595000 5.538764 1.104974 3.830560 17 H 5.978032 4.197211 4.935489 1.105613 2.747389 18 H 5.495203 3.361470 3.627908 2.673042 1.099154 19 H 4.756713 2.686853 2.464648 3.831499 1.096320 16 17 18 19 16 H 0.000000 17 H 1.805813 0.000000 18 H 3.748459 2.242440 0.000000 19 H 4.924042 3.790786 1.767465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697910 0.8548870 0.7098941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7596287784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650646713503E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 8 0.002092756 0.005540957 -0.001279745 2 16 0.003971605 -0.002806306 0.021498210 3 8 0.006240566 0.006428743 0.001832583 4 6 -0.003229961 -0.003033320 -0.005714508 5 6 -0.003160401 -0.003339384 -0.006416703 6 6 -0.000902646 0.000223748 0.001004871 7 1 -0.000005149 0.000072254 0.000258892 8 6 0.000771221 0.000574298 0.002472822 9 1 0.000106162 0.000174137 0.000297795 10 6 0.001629851 0.000943076 0.002039361 11 1 0.000216158 0.000115101 0.000285719 12 6 0.000107531 -0.000697059 0.000752882 13 1 0.000207401 -0.000033966 0.000198330 14 6 -0.001840170 -0.000439203 -0.005145068 15 6 -0.006409721 -0.002869370 -0.010089695 16 1 0.000147220 -0.000050249 -0.000473316 17 1 0.000449498 0.000295888 -0.000326351 18 1 0.000059437 -0.000674732 -0.000194929 19 1 -0.000451358 -0.000424614 -0.001001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.021498210 RMS 0.004023146 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 = 0.000002008 at pt 33 Maximum DWI gradient std dev = 0.004004901 at pt 35 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 = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24941 # 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 8 0 -1.502024 1.299354 -0.326543 2 16 0 -1.969263 -0.289312 -0.141757 3 8 0 -1.726275 -1.331104 -1.123518 4 6 0 0.782584 0.938876 0.301356 5 6 0 0.532437 -0.349488 0.818120 6 6 0 1.941575 1.189050 -0.445884 7 1 0 2.126236 2.182989 -0.850227 8 6 0 2.826485 0.145464 -0.719175 9 1 0 3.699704 0.320344 -1.344742 10 6 0 2.581349 -1.136288 -0.205667 11 1 0 3.265796 -1.951421 -0.438808 12 6 0 1.458975 -1.379250 0.585210 13 1 0 1.270610 -2.377762 0.975087 14 6 0 -0.365429 1.894521 0.353242 15 6 0 -0.826579 -0.620045 1.340194 16 1 0 -0.202668 2.831646 -0.210517 17 1 0 -0.692940 2.136575 1.381441 18 1 0 -1.135950 0.054963 2.152667 19 1 0 -0.967381 -1.645802 1.705834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.666229 0.000000 3 O 2.757674 1.451973 0.000000 4 C 2.396588 3.045892 3.671164 0.000000 5 C 2.857966 2.680203 3.136129 1.410497 0.000000 6 C 3.447431 4.191981 4.501498 1.401504 2.439360 7 H 3.770852 4.836043 5.221626 2.163182 3.425933 8 C 4.496845 4.849912 4.803266 2.418371 2.805514 9 H 5.390098 5.827181 5.676043 3.406142 3.893356 10 C 4.756143 4.629203 4.408631 2.792657 2.421824 11 H 5.771676 5.500608 5.076849 3.881753 3.408417 12 C 4.095575 3.670050 3.614953 2.431417 1.404682 13 H 4.785700 4.013195 3.805385 3.419382 2.164123 14 C 1.451957 2.754349 3.799655 1.494619 2.461271 15 C 2.630272 1.900339 2.717523 2.469580 1.480772 16 H 2.012388 3.586916 4.525863 2.194382 3.423170 17 H 2.067067 3.135931 4.400840 2.185918 2.828320 18 H 2.798035 2.465221 3.605974 2.808813 2.174422 19 H 3.618058 2.501484 2.946215 3.422791 2.172077 6 7 8 9 10 6 C 0.000000 7 H 1.088810 0.000000 8 C 1.395287 2.158479 0.000000 9 H 2.157223 2.487929 1.088314 0.000000 10 C 2.423678 3.411771 1.402380 2.161015 0.000000 11 H 3.408251 4.308272 2.160678 2.483930 1.089617 12 C 2.809310 3.898110 2.428221 3.410894 1.394360 13 H 3.897628 4.986413 3.414373 4.308350 2.157192 14 C 2.541370 2.782076 3.794417 4.678300 4.263999 15 C 3.758401 4.623209 4.262849 5.346068 3.777587 16 H 2.711327 2.500755 4.080450 4.777197 4.847192 17 H 3.343289 3.595865 4.556694 5.479606 4.894028 18 H 4.184469 4.918102 4.894544 5.973763 4.560606 19 H 4.596553 5.546490 4.845897 5.912142 4.062871 11 12 13 14 15 11 H 0.000000 12 C 2.154203 0.000000 13 H 2.482264 1.088353 0.000000 14 C 5.348310 3.754976 4.616895 0.000000 15 C 4.656709 2.523916 2.760629 2.740398 0.000000 16 H 5.912706 4.596291 5.542034 1.105676 3.835120 17 H 5.974664 4.198304 4.939625 1.105914 2.760167 18 H 5.487867 3.353734 3.618891 2.686188 1.100663 19 H 4.755279 2.685899 2.465433 3.837413 1.098041 16 17 18 19 16 H 0.000000 17 H 1.804943 0.000000 18 H 3.763725 2.263661 0.000000 19 H 4.929983 3.806170 1.766544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775676 0.8571926 0.7102112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9860727486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667393529860E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000430840 0.003438268 -0.001909387 2 16 0.000229606 -0.001339566 0.016364530 3 8 0.005841590 0.006293273 0.001265167 4 6 -0.002605251 -0.002489688 -0.004781328 5 6 -0.002625671 -0.002851255 -0.005639604 6 6 -0.000494487 -0.000048912 0.000424028 7 1 0.000024311 0.000047642 0.000209061 8 6 0.001047192 0.000567332 0.002306267 9 1 0.000171287 0.000138114 0.000337790 10 6 0.001641121 0.000707873 0.002173749 11 1 0.000270132 0.000128184 0.000349491 12 6 0.000130875 -0.000873071 0.000137142 13 1 0.000168609 -0.000037542 0.000149698 14 6 -0.000361360 0.000373686 -0.004049748 15 6 -0.003414157 -0.003191826 -0.005871940 16 1 0.000167576 -0.000030559 -0.000412338 17 1 0.000303141 0.000245183 -0.000302074 18 1 0.000146507 -0.000644207 -0.000031909 19 1 -0.000210179 -0.000432929 -0.000718596 ------------------------------------------------------------------- Cartesian Forces: Max 0.016364530 RMS 0.003061593 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 = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003715863 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51400 # 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 8 0 -1.503960 1.304240 -0.329762 2 16 0 -1.970330 -0.289913 -0.129118 3 8 0 -1.716389 -1.320136 -1.121855 4 6 0 0.777062 0.933503 0.290969 5 6 0 0.527075 -0.355589 0.805980 6 6 0 1.940733 1.188669 -0.445420 7 1 0 2.127122 2.184002 -0.845459 8 6 0 2.829347 0.146655 -0.713841 9 1 0 3.705374 0.323895 -1.334884 10 6 0 2.585435 -1.134838 -0.200547 11 1 0 3.274056 -1.947944 -0.428474 12 6 0 1.459359 -1.381421 0.584900 13 1 0 1.274712 -2.379172 0.978266 14 6 0 -0.365958 1.895319 0.344204 15 6 0 -0.832089 -0.627629 1.330041 16 1 0 -0.198590 2.830585 -0.222023 17 1 0 -0.685892 2.142985 1.373547 18 1 0 -1.130935 0.038527 2.154933 19 1 0 -0.970558 -1.657531 1.689016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.673046 0.000000 3 O 2.749525 1.453056 0.000000 4 C 2.392868 3.036674 3.645856 0.000000 5 C 2.858329 2.667537 3.111274 1.410493 0.000000 6 C 3.448571 4.193169 4.486224 1.400539 2.439091 7 H 3.771562 4.839681 5.208450 2.162840 3.425919 8 C 4.501674 4.854832 4.793920 2.416743 2.804026 9 H 5.395230 5.834745 5.669544 3.404413 3.891860 10 C 4.763291 4.634004 4.403275 2.791027 2.420159 11 H 5.780647 5.508381 5.077348 3.880118 3.406666 12 C 4.102516 3.669329 3.605848 2.431214 1.403696 13 H 4.795777 4.015171 3.805095 3.419627 2.164147 14 C 1.448673 2.751960 3.783139 1.494797 2.465224 15 C 2.634098 1.881168 2.696915 2.471067 1.481881 16 H 2.011301 3.589597 4.510200 2.194078 3.425651 17 H 2.067363 3.134769 4.391146 2.185190 2.834836 18 H 2.813341 2.455473 3.595284 2.813503 2.173477 19 H 3.623819 2.485062 2.927644 3.423765 2.172029 6 7 8 9 10 6 C 0.000000 7 H 1.088788 0.000000 8 C 1.395521 2.158987 0.000000 9 H 2.157066 2.488054 1.088361 0.000000 10 C 2.423693 3.411840 1.401851 2.160760 0.000000 11 H 3.408281 4.308400 2.160219 2.483720 1.089629 12 C 2.810453 3.899240 2.428706 3.411489 1.394911 13 H 3.898712 4.987497 3.414662 4.308752 2.157768 14 C 2.538441 2.777424 3.793054 4.675944 4.264894 15 C 3.760285 4.625472 4.264163 5.347503 3.778813 16 H 2.706012 2.493126 4.075999 4.771047 4.845187 17 H 3.334444 3.583115 4.549662 5.470639 4.891162 18 H 4.185668 4.921418 4.891360 5.970774 4.553732 19 H 4.596987 5.547662 4.844387 5.910529 4.060633 11 12 13 14 15 11 H 0.000000 12 C 2.154298 0.000000 13 H 2.482388 1.088273 0.000000 14 C 5.349524 3.758556 4.622240 0.000000 15 C 4.657900 2.524712 2.762292 2.748530 0.000000 16 H 5.910688 4.597926 5.545528 1.106051 3.843107 17 H 5.971948 4.200655 4.944706 1.106003 2.774809 18 H 5.479417 3.345278 3.607901 2.703998 1.101599 19 H 4.752352 2.683245 2.463162 3.846661 1.099425 16 17 18 19 16 H 0.000000 17 H 1.804466 0.000000 18 H 3.783488 2.288531 0.000000 19 H 4.938744 3.824196 1.766185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849716 0.8585969 0.7101038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1458316958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680469212568E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001564245 0.002156093 -0.001615825 2 16 -0.002306338 -0.000181576 0.012120998 3 8 0.005173760 0.006042127 0.000694801 4 6 -0.002039707 -0.002034441 -0.004013415 5 6 -0.001876681 -0.002335101 -0.004581395 6 6 -0.000254150 -0.000278113 0.000019409 7 1 0.000027915 0.000013807 0.000134275 8 6 0.001327653 0.000465050 0.002177791 9 1 0.000212676 0.000115127 0.000358720 10 6 0.001764886 0.000500605 0.002126240 11 1 0.000293859 0.000125131 0.000374839 12 6 0.000189712 -0.000896948 -0.000351601 13 1 0.000120620 -0.000045284 0.000070457 14 6 -0.000181484 0.000241939 -0.003578647 15 6 -0.001406122 -0.003058946 -0.002847943 16 1 0.000114338 -0.000058590 -0.000396496 17 1 0.000217651 0.000197566 -0.000287428 18 1 0.000228596 -0.000583014 0.000086825 19 1 -0.000042937 -0.000385432 -0.000491605 ------------------------------------------------------------------- Cartesian Forces: Max 0.012120998 RMS 0.002405288 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 = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.003716750 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77863 # 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 8 0 -1.508118 1.307916 -0.332675 2 16 0 -1.973599 -0.289676 -0.117595 3 8 0 -1.706011 -1.307408 -1.120990 4 6 0 0.771796 0.928069 0.280283 5 6 0 0.522618 -0.361627 0.794291 6 6 0 1.940223 1.187623 -0.445823 7 1 0 2.127982 2.184093 -0.842327 8 6 0 2.833566 0.147813 -0.707659 9 1 0 3.713440 0.327655 -1.322547 10 6 0 2.590785 -1.133595 -0.194608 11 1 0 3.284605 -1.944158 -0.415771 12 6 0 1.460046 -1.383995 0.583420 13 1 0 1.278168 -2.381163 0.979372 14 6 0 -0.366617 1.895498 0.334282 15 6 0 -0.834429 -0.635915 1.324287 16 1 0 -0.195634 2.828169 -0.235688 17 1 0 -0.679461 2.149217 1.364387 18 1 0 -1.122976 0.021267 2.160471 19 1 0 -0.970408 -1.669975 1.675117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.677865 0.000000 3 O 2.738708 1.454023 0.000000 4 C 2.391236 3.029588 3.619454 0.000000 5 C 2.860300 2.658536 3.087003 1.410535 0.000000 6 C 3.452293 4.196206 4.469458 1.399935 2.438783 7 H 3.774739 4.844351 5.193047 2.162658 3.425843 8 C 4.509620 4.862963 4.785005 2.415724 2.802831 9 H 5.404205 5.845975 5.664319 3.403355 3.890689 10 C 4.772949 4.642385 4.398961 2.790107 2.418920 11 H 5.792502 5.520410 5.080259 3.879225 3.405470 12 C 4.110428 3.671359 3.596498 2.431300 1.403023 13 H 4.805638 4.018911 3.803919 3.419963 2.164171 14 C 1.446758 2.749831 3.764359 1.494931 2.469203 15 C 2.641564 1.869923 2.681406 2.473044 1.482466 16 H 2.010768 3.591108 4.490879 2.193747 3.428052 17 H 2.067481 3.133570 4.379402 2.184635 2.841539 18 H 2.831886 2.451495 3.587937 2.819141 2.172794 19 H 3.631555 2.474961 2.913894 3.425006 2.171809 6 7 8 9 10 6 C 0.000000 7 H 1.088770 0.000000 8 C 1.395646 2.159264 0.000000 9 H 2.156963 2.488102 1.088397 0.000000 10 C 2.423715 3.411858 1.401488 2.160521 0.000000 11 H 3.408272 4.308385 2.159856 2.483400 1.089638 12 C 2.811251 3.900018 2.428966 3.411779 1.395206 13 H 3.899453 4.988219 3.414828 4.308953 2.158152 14 C 2.535973 2.773214 3.792257 4.674406 4.266305 15 C 3.762615 4.628449 4.265820 5.349514 3.779791 16 H 2.701376 2.486370 4.072238 4.765994 4.843696 17 H 3.326299 3.571069 4.543165 5.462168 4.888950 18 H 4.187641 4.925782 4.888395 5.967931 4.546661 19 H 4.597393 5.548998 4.842746 5.908887 4.057792 11 12 13 14 15 11 H 0.000000 12 C 2.154340 0.000000 13 H 2.482577 1.088210 0.000000 14 C 5.351351 3.762159 4.627233 0.000000 15 C 4.658942 2.524504 2.761869 2.758081 0.000000 16 H 5.909281 4.599406 5.548477 1.106334 3.852461 17 H 5.969799 4.203687 4.950241 1.106057 2.789728 18 H 5.470529 3.336743 3.596131 2.723929 1.101976 19 H 4.748908 2.679682 2.458850 3.856812 1.100387 16 17 18 19 16 H 0.000000 17 H 1.804245 0.000000 18 H 3.805290 2.314870 0.000000 19 H 4.948206 3.842841 1.766110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923286 0.8589788 0.7096003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2487975461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691185466433E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 8 -0.002175678 0.001303586 -0.001052602 2 16 -0.003433597 0.000421141 0.009202833 3 8 0.004329492 0.005732388 0.000227164 4 6 -0.001581298 -0.001718609 -0.003410516 5 6 -0.001219348 -0.001890975 -0.003538499 6 6 -0.000121489 -0.000458625 -0.000257746 7 1 0.000015121 -0.000016512 0.000056760 8 6 0.001545403 0.000373472 0.002082395 9 1 0.000231210 0.000103858 0.000364182 10 6 0.001878529 0.000343909 0.001985013 11 1 0.000290459 0.000113504 0.000364057 12 6 0.000291941 -0.000836802 -0.000638982 13 1 0.000081541 -0.000055757 -0.000004660 14 6 -0.000277497 -0.000088589 -0.003258553 15 6 -0.000372336 -0.002592163 -0.001250111 16 1 0.000055966 -0.000093458 -0.000386170 17 1 0.000172028 0.000155872 -0.000271888 18 1 0.000257636 -0.000488888 0.000126433 19 1 0.000031917 -0.000307352 -0.000339110 ------------------------------------------------------------------- Cartesian Forces: Max 0.009202833 RMS 0.001994937 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003866034 at pt 36 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 = 0.26502 NET REACTION COORDINATE UP TO THIS POINT = 5.04365 # 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 8 0 -1.514148 1.310486 -0.334596 2 16 0 -1.978202 -0.288951 -0.107131 3 8 0 -1.696109 -1.293425 -1.121054 4 6 0 0.766999 0.922610 0.269592 5 6 0 0.519324 -0.367377 0.783774 6 6 0 1.939959 1.185915 -0.447058 7 1 0 2.128340 2.183089 -0.841480 8 6 0 2.839074 0.148914 -0.700742 9 1 0 3.723465 0.331709 -1.308280 10 6 0 2.597287 -1.132565 -0.188182 11 1 0 3.296609 -1.940400 -0.401840 12 6 0 1.461173 -1.386733 0.581084 13 1 0 1.280935 -2.383723 0.978136 14 6 0 -0.367673 1.894707 0.323714 15 6 0 -0.834773 -0.643783 1.321227 16 1 0 -0.194118 2.824196 -0.251147 17 1 0 -0.673228 2.155078 1.354432 18 1 0 -1.113419 0.005115 2.167252 19 1 0 -0.968565 -1.681532 1.663905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.680858 0.000000 3 O 2.726165 1.454849 0.000000 4 C 2.391469 3.024224 3.593273 0.000000 5 C 2.863736 2.652828 3.064976 1.410600 0.000000 6 C 3.458181 4.200329 4.452234 1.399554 2.438415 7 H 3.779694 4.849117 5.175975 2.162530 3.425676 8 C 4.520381 4.873422 4.777539 2.415294 2.802067 9 H 5.416517 5.859777 5.661086 3.402871 3.889978 10 C 4.784750 4.653316 4.396519 2.789848 2.418293 11 H 5.806561 5.535139 5.085575 3.878991 3.404907 12 C 4.118980 3.675332 3.588093 2.431454 1.402587 13 H 4.814866 4.023412 3.802386 3.420234 2.164135 14 C 1.445368 2.747324 3.743832 1.495120 2.472942 15 C 2.649993 1.863743 2.669957 2.474914 1.482847 16 H 2.010164 3.591013 4.468502 2.193386 3.430189 17 H 2.067195 3.132474 4.366519 2.184058 2.847913 18 H 2.850231 2.450947 3.583112 2.824692 2.172237 19 H 3.639208 2.468849 2.904469 3.426054 2.171509 6 7 8 9 10 6 C 0.000000 7 H 1.088766 0.000000 8 C 1.395756 2.159355 0.000000 9 H 2.156911 2.487957 1.088423 0.000000 10 C 2.423726 3.411784 1.401202 2.160323 0.000000 11 H 3.408283 4.308282 2.159610 2.483208 1.089632 12 C 2.811554 3.900312 2.428972 3.411848 1.395395 13 H 3.899719 4.988474 3.414774 4.308971 2.158351 14 C 2.534096 2.769644 3.792167 4.673733 4.268185 15 C 3.764806 4.631257 4.267772 5.351956 3.781040 16 H 2.697523 2.480589 4.069339 4.762088 4.842712 17 H 3.318643 3.559719 4.537036 5.453955 4.887180 18 H 4.189514 4.930014 4.885516 5.965018 4.540014 19 H 4.597601 5.550051 4.841508 5.907806 4.055477 11 12 13 14 15 11 H 0.000000 12 C 2.154417 0.000000 13 H 2.482702 1.088175 0.000000 14 C 5.353638 3.765471 4.631538 0.000000 15 C 4.660310 2.524115 2.760675 2.767154 0.000000 16 H 5.908405 4.600491 5.550616 1.106588 3.861304 17 H 5.968001 4.206918 4.955912 1.106136 2.803715 18 H 5.462015 3.328918 3.585175 2.743233 1.102030 19 H 4.746159 2.676384 2.454303 3.866092 1.101023 16 17 18 19 16 H 0.000000 17 H 1.804203 0.000000 18 H 3.826354 2.340253 0.000000 19 H 4.956690 3.860385 1.766103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999940 0.8584697 0.7087741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3128202909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700357107837E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 8 -0.002504306 0.000782148 -0.000464685 2 16 -0.003638882 0.000548828 0.007288816 3 8 0.003439530 0.005356696 -0.000138991 4 6 -0.001227532 -0.001497972 -0.002944558 5 6 -0.000750205 -0.001551940 -0.002726948 6 6 -0.000041070 -0.000576773 -0.000442530 7 1 0.000000026 -0.000038178 -0.000006032 8 6 0.001666210 0.000315938 0.001991828 9 1 0.000233416 0.000097206 0.000358917 10 6 0.001910541 0.000248075 0.001831199 11 1 0.000272241 0.000099531 0.000336584 12 6 0.000392743 -0.000747737 -0.000735103 13 1 0.000058289 -0.000061882 -0.000052662 14 6 -0.000343405 -0.000334690 -0.002966264 15 6 0.000069053 -0.002035178 -0.000582984 16 1 0.000015824 -0.000118272 -0.000369908 17 1 0.000151387 0.000126392 -0.000254816 18 1 0.000245414 -0.000381383 0.000115781 19 1 0.000050728 -0.000230811 -0.000237643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288816 RMS 0.001713398 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004234564 at pt 36 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.30904 # 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 8 0 -1.521691 1.312276 -0.335150 2 16 0 -1.983409 -0.288146 -0.097479 3 8 0 -1.687317 -1.278636 -1.122088 4 6 0 0.762707 0.917123 0.258937 5 6 0 0.517049 -0.372823 0.774367 6 6 0 1.939900 1.183654 -0.449034 7 1 0 2.128116 2.181099 -0.842884 8 6 0 2.845650 0.149989 -0.693209 9 1 0 3.734974 0.336044 -1.292530 10 6 0 2.604684 -1.131668 -0.181384 11 1 0 3.309444 -1.936767 -0.387275 12 6 0 1.462779 -1.389500 0.578331 13 1 0 1.283313 -2.386686 0.975202 14 6 0 -0.368984 1.893104 0.312735 15 6 0 -0.834061 -0.650714 1.319387 16 1 0 -0.193743 2.818893 -0.268011 17 1 0 -0.666673 2.160768 1.344012 18 1 0 -1.103353 -0.008836 2.173686 19 1 0 -0.966171 -1.691455 1.654967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.682564 0.000000 3 O 2.712845 1.455529 0.000000 4 C 2.393232 3.020075 3.568081 0.000000 5 C 2.868283 2.649448 3.045697 1.410665 0.000000 6 C 3.465851 4.205013 4.435378 1.399302 2.437998 7 H 3.785993 4.853601 5.158028 2.162404 3.425428 8 C 4.533518 4.885352 4.772075 2.415312 2.801694 9 H 5.431587 5.875174 5.660167 3.402805 3.889678 10 C 4.798279 4.665744 4.396339 2.790038 2.418166 11 H 5.822272 5.551236 5.093202 3.879194 3.404820 12 C 4.128087 3.680477 3.581455 2.431589 1.402308 13 H 4.823628 4.028149 3.801452 3.420413 2.164056 14 C 1.444247 2.744539 3.722453 1.495379 2.476406 15 C 2.657754 1.860098 2.661415 2.476355 1.483162 16 H 2.009440 3.589663 4.444093 2.192989 3.432030 17 H 2.066538 3.131911 4.353489 2.183384 2.853906 18 H 2.866112 2.451673 3.579879 2.829459 2.171701 19 H 3.645760 2.464775 2.898707 3.426747 2.171219 6 7 8 9 10 6 C 0.000000 7 H 1.088779 0.000000 8 C 1.395875 2.159321 0.000000 9 H 2.156901 2.487650 1.088440 0.000000 10 C 2.423694 3.411617 1.400955 2.160181 0.000000 11 H 3.408297 4.308124 2.159456 2.483190 1.089615 12 C 2.811449 3.900218 2.428821 3.411817 1.395561 13 H 3.899601 4.988366 3.414559 4.308888 2.158422 14 C 2.532698 2.766570 3.792657 4.673734 4.270376 15 C 3.766574 4.633473 4.269888 5.354614 3.782671 16 H 2.694292 2.475538 4.067155 4.759096 4.842069 17 H 3.311192 3.548771 4.530995 5.445684 4.885566 18 H 4.190714 4.933346 4.882513 5.961796 4.533944 19 H 4.597643 5.550725 4.840953 5.907560 4.054202 11 12 13 14 15 11 H 0.000000 12 C 2.154545 0.000000 13 H 2.482736 1.088162 0.000000 14 C 5.356189 3.768473 4.635251 0.000000 15 C 4.662109 2.523974 2.759590 2.775005 0.000000 16 H 5.907863 4.601188 5.552056 1.106825 3.868852 17 H 5.966293 4.210135 4.961633 1.106253 2.816568 18 H 5.454192 3.322112 3.575850 2.760400 1.101976 19 H 4.744661 2.673971 2.450633 3.873923 1.101458 16 17 18 19 16 H 0.000000 17 H 1.804276 0.000000 18 H 3.845170 2.363521 0.000000 19 H 4.963641 3.876341 1.766096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080585 0.8572727 0.7076868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3506542190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708382813326E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002625192 0.000499907 0.000078831 2 16 -0.003421815 0.000418583 0.005938441 3 8 0.002593605 0.004916729 -0.000425857 4 6 -0.000959101 -0.001323038 -0.002590553 5 6 -0.000442876 -0.001296054 -0.002168678 6 6 0.000019544 -0.000631640 -0.000557311 7 1 -0.000009375 -0.000051605 -0.000048333 8 6 0.001688173 0.000279534 0.001887187 9 1 0.000224195 0.000090472 0.000345797 10 6 0.001863291 0.000197439 0.001701166 11 1 0.000248941 0.000087207 0.000307981 12 6 0.000466987 -0.000651541 -0.000701529 13 1 0.000047653 -0.000060634 -0.000071759 14 6 -0.000342574 -0.000455123 -0.002686667 15 6 0.000242673 -0.001545412 -0.000343546 16 1 -0.000007629 -0.000131908 -0.000349239 17 1 0.000145813 0.000109104 -0.000238321 18 1 0.000217991 -0.000282600 0.000087955 19 1 0.000049696 -0.000169419 -0.000165566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938441 RMS 0.001492485 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004564875 at pt 36 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57460 # 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 8 0 -1.530392 1.313618 -0.334105 2 16 0 -1.988799 -0.287535 -0.088497 3 8 0 -1.680005 -1.263425 -1.124090 4 6 0 0.758878 0.911630 0.248231 5 6 0 0.515552 -0.377996 0.765723 6 6 0 1.940054 1.180992 -0.451644 7 1 0 2.127510 2.178345 -0.846161 8 6 0 2.853022 0.151051 -0.685188 9 1 0 3.747521 0.340556 -1.275679 10 6 0 2.612731 -1.130820 -0.174192 11 1 0 3.322780 -1.933220 -0.372177 12 6 0 1.464848 -1.392203 0.575542 13 1 0 1.285635 -2.389800 0.971486 14 6 0 -0.370330 1.890988 0.301499 15 6 0 -0.832776 -0.656662 1.317962 16 1 0 -0.194147 2.812569 -0.286044 17 1 0 -0.659327 2.166626 1.333311 18 1 0 -1.093292 -0.020324 2.179036 19 1 0 -0.963641 -1.699669 1.647965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.683494 0.000000 3 O 2.699558 1.456080 0.000000 4 C 2.396136 3.016805 3.544331 0.000000 5 C 2.873512 2.647575 3.029166 1.410723 0.000000 6 C 3.474968 4.210028 4.419523 1.399128 2.437546 7 H 3.793442 4.857841 5.140058 2.162270 3.425121 8 C 4.548532 4.898124 4.768826 2.415613 2.801570 9 H 5.448833 5.891457 5.661605 3.403001 3.889635 10 C 4.813140 4.678947 4.398576 2.790486 2.418334 11 H 5.839237 5.567910 5.103121 3.879648 3.405006 12 C 4.137680 3.686315 3.577070 2.431702 1.402123 13 H 4.832172 4.032989 3.801997 3.420528 2.163960 14 C 1.443293 2.741806 3.701064 1.495690 2.479632 15 C 2.664207 1.857625 2.655104 2.477343 1.483447 16 H 2.008660 3.587540 4.418577 2.192550 3.433597 17 H 2.065588 3.132402 4.341181 2.182595 2.859650 18 H 2.878600 2.452558 3.577733 2.833210 2.171120 19 H 3.650988 2.461782 2.896165 3.427129 2.170987 6 7 8 9 10 6 C 0.000000 7 H 1.088805 0.000000 8 C 1.396005 2.159213 0.000000 9 H 2.156920 2.487246 1.088449 0.000000 10 C 2.423623 3.411387 1.400732 2.160086 0.000000 11 H 3.408308 4.307934 2.159359 2.483299 1.089593 12 C 2.811097 3.899894 2.428600 3.411754 1.395728 13 H 3.899246 4.988040 3.414263 4.308767 2.158423 14 C 2.531638 2.763856 3.793537 4.674187 4.272734 15 C 3.767900 4.635082 4.272015 5.357289 3.784557 16 H 2.691520 2.471044 4.065492 4.756781 4.841631 17 H 3.303683 3.537894 4.524762 5.437065 4.883859 18 H 4.191041 4.935537 4.879194 5.958083 4.528298 19 H 4.597610 5.551114 4.841041 5.908067 4.053921 11 12 13 14 15 11 H 0.000000 12 C 2.154711 0.000000 13 H 2.482711 1.088158 0.000000 14 C 5.358867 3.771249 4.638560 0.000000 15 C 4.664206 2.524141 2.758891 2.781649 0.000000 16 H 5.907512 4.601598 5.552997 1.107050 3.875080 17 H 5.964445 4.213265 4.967375 1.106405 2.828653 18 H 5.446976 3.316222 3.568177 2.775055 1.101927 19 H 4.744357 2.672487 2.448091 3.880439 1.101768 16 17 18 19 16 H 0.000000 17 H 1.804424 0.000000 18 H 3.861394 2.384602 0.000000 19 H 4.969186 3.890997 1.766083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164003 0.8555548 0.7063768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3679439910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000073 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715475310510E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002601215 0.000360206 0.000556800 2 16 -0.003057987 0.000205517 0.004888477 3 8 0.001837449 0.004435711 -0.000639625 4 6 -0.000754296 -0.001169327 -0.002318510 5 6 -0.000248574 -0.001093247 -0.001796008 6 6 0.000072991 -0.000638002 -0.000620402 7 1 -0.000011895 -0.000058571 -0.000072687 8 6 0.001632909 0.000250788 0.001762224 9 1 0.000207442 0.000082280 0.000326256 10 6 0.001766013 0.000173160 0.001599487 11 1 0.000225119 0.000077982 0.000284182 12 6 0.000513544 -0.000552985 -0.000597856 13 1 0.000044268 -0.000053845 -0.000070180 14 6 -0.000296411 -0.000481516 -0.002423216 15 6 0.000309408 -0.001172161 -0.000273327 16 1 -0.000020969 -0.000137807 -0.000326746 17 1 0.000147946 0.000100039 -0.000224086 18 1 0.000188937 -0.000203760 0.000059263 19 1 0.000045322 -0.000124462 -0.000114046 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888477 RMS 0.001307108 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005037944 at pt 36 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84022 # 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 8 0 -1.539942 1.314748 -0.331315 2 16 0 -1.994156 -0.287238 -0.080152 3 8 0 -1.674374 -1.248120 -1.127005 4 6 0 0.755466 0.906175 0.237381 5 6 0 0.514626 -0.382903 0.757526 6 6 0 1.940450 1.178068 -0.454788 7 1 0 2.126791 2.175042 -0.850876 8 6 0 2.860927 0.152091 -0.676828 9 1 0 3.760699 0.345106 -1.258108 10 6 0 2.621239 -1.129954 -0.166543 11 1 0 3.336456 -1.929685 -0.356438 12 6 0 1.467348 -1.394759 0.573005 13 1 0 1.288149 -2.392816 0.967793 14 6 0 -0.371526 1.888626 0.290104 15 6 0 -0.831138 -0.661796 1.316550 16 1 0 -0.195080 2.805474 -0.305118 17 1 0 -0.650862 2.172949 1.322415 18 1 0 -1.083454 -0.029596 2.183091 19 1 0 -0.961027 -1.706432 1.642511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.683970 0.000000 3 O 2.686911 1.456522 0.000000 4 C 2.399843 3.014214 3.522309 0.000000 5 C 2.879035 2.646667 3.015258 1.410772 0.000000 6 C 3.485263 4.215282 4.405135 1.399003 2.437070 7 H 3.801971 4.862000 5.122806 2.162142 3.424779 8 C 4.564954 4.911300 4.767831 2.416068 2.801557 9 H 5.467719 5.908113 5.665296 3.403338 3.889700 10 C 4.828991 4.692495 4.403265 2.791073 2.418638 11 H 5.857153 5.584746 5.115342 3.880236 3.405316 12 C 4.147653 3.692592 3.575187 2.431814 1.401992 13 H 4.840642 4.037967 3.804609 3.420613 2.163862 14 C 1.442461 2.739417 3.680325 1.496029 2.482658 15 C 2.669193 1.855716 2.650619 2.477993 1.483701 16 H 2.007885 3.584990 4.392657 2.192072 3.434915 17 H 2.064411 3.134351 4.330237 2.181691 2.865282 18 H 2.887539 2.453167 3.576412 2.836033 2.170465 19 H 3.654950 2.459479 2.896400 3.427310 2.170824 6 7 8 9 10 6 C 0.000000 7 H 1.088837 0.000000 8 C 1.396140 2.159069 0.000000 9 H 2.156955 2.486797 1.088453 0.000000 10 C 2.423535 3.411127 1.400529 2.160019 0.000000 11 H 3.408318 4.307730 2.159298 2.483478 1.089570 12 C 2.810627 3.899459 2.428352 3.411680 1.395893 13 H 3.898774 4.987605 3.413936 4.308637 2.158395 14 C 2.530809 2.761423 3.794637 4.674902 4.275161 15 C 3.768877 4.636240 4.274027 5.359821 3.786508 16 H 2.689116 2.467060 4.064209 4.754976 4.841328 17 H 3.295927 3.526833 4.518130 5.427889 4.881886 18 H 4.190567 4.936705 4.875478 5.953828 4.522866 19 H 4.597561 5.551345 4.841567 5.909069 4.054335 11 12 13 14 15 11 H 0.000000 12 C 2.154895 0.000000 13 H 2.482668 1.088157 0.000000 14 C 5.361590 3.773873 4.641609 0.000000 15 C 4.666397 2.524506 2.758521 2.787380 0.000000 16 H 5.907293 4.601818 5.553602 1.107264 3.880250 17 H 5.962286 4.216275 4.973101 1.106586 2.840478 18 H 5.440142 3.310987 3.561777 2.787439 1.101923 19 H 4.744892 2.671701 2.446459 3.885995 1.101992 16 17 18 19 16 H 0.000000 17 H 1.804629 0.000000 18 H 3.875308 2.403977 0.000000 19 H 4.973654 3.904903 1.766067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248434 0.8534372 0.7048697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668491795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721778191621E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002485551 0.000295563 0.000959101 2 16 -0.002670579 0.000007502 0.004020235 3 8 0.001190557 0.003941723 -0.000782367 4 6 -0.000595084 -0.001029050 -0.002097676 5 6 -0.000126030 -0.000924561 -0.001537308 6 6 0.000120430 -0.000615027 -0.000647535 7 1 -0.000009741 -0.000061018 -0.000084538 8 6 0.001529048 0.000223719 0.001619302 9 1 0.000186662 0.000073008 0.000301597 10 6 0.001645075 0.000163127 0.001518099 11 1 0.000202364 0.000071634 0.000265319 12 6 0.000539847 -0.000454236 -0.000464322 13 1 0.000044268 -0.000044298 -0.000057038 14 6 -0.000230626 -0.000453887 -0.002180366 15 6 0.000331732 -0.000909761 -0.000270976 16 1 -0.000029111 -0.000139499 -0.000303771 17 1 0.000152540 0.000095162 -0.000212995 18 1 0.000162212 -0.000146799 0.000034958 19 1 0.000041987 -0.000093300 -0.000079718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020235 RMS 0.001148706 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005799393 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.10586 # 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 8 0 -1.550079 1.315810 -0.326712 2 16 0 -1.999376 -0.287267 -0.072463 3 8 0 -1.670514 -1.233001 -1.130721 4 6 0 0.752436 0.900806 0.226355 5 6 0 0.514124 -0.387535 0.749580 6 6 0 1.941106 1.174982 -0.458382 7 1 0 2.126172 2.171355 -0.856667 8 6 0 2.869147 0.153093 -0.668292 9 1 0 3.774154 0.349564 -1.240210 10 6 0 2.630078 -1.129022 -0.158389 11 1 0 3.350380 -1.926092 -0.339937 12 6 0 1.470259 -1.397090 0.570929 13 1 0 1.291019 -2.395534 0.964715 14 6 0 -0.372452 1.886211 0.278621 15 6 0 -0.829257 -0.666354 1.314919 16 1 0 -0.196400 2.797781 -0.325141 17 1 0 -0.641112 2.179935 1.311349 18 1 0 -1.073964 -0.037152 2.185876 19 1 0 -0.958280 -1.712127 1.638117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.684151 0.000000 3 O 2.675326 1.456871 0.000000 4 C 2.404098 3.012188 3.502209 0.000000 5 C 2.884566 2.646411 3.003829 1.410808 0.000000 6 C 3.496504 4.220723 4.392518 1.398919 2.436578 7 H 3.811512 4.866204 5.106815 2.162031 3.424419 8 C 4.582373 4.924575 4.769026 2.416595 2.801566 9 H 5.487765 5.924765 5.671059 3.403743 3.889779 10 C 4.845538 4.706142 4.410366 2.791732 2.418982 11 H 5.875763 5.601533 5.129823 3.880896 3.405665 12 C 4.157887 3.699192 3.575890 2.431939 1.401896 13 H 4.849091 4.043170 3.809594 3.420688 2.163772 14 C 1.441732 2.737543 3.660695 1.496371 2.485506 15 C 2.672735 1.854108 2.647632 2.478450 1.483920 16 H 2.007159 3.582190 4.366826 2.191563 3.436001 17 H 2.063051 3.137977 4.321054 2.180679 2.870898 18 H 2.893145 2.453373 3.575715 2.838173 2.169731 19 H 3.657756 2.457680 2.898844 3.427395 2.170717 6 7 8 9 10 6 C 0.000000 7 H 1.088870 0.000000 8 C 1.396273 2.158907 0.000000 9 H 2.156997 2.486338 1.088453 0.000000 10 C 2.423450 3.410865 1.400347 2.159968 0.000000 11 H 3.408334 4.307525 2.159262 2.483684 1.089548 12 C 2.810113 3.898981 2.428091 3.411592 1.396047 13 H 3.898256 4.987122 3.413605 4.308505 2.158355 14 C 2.530133 2.759222 3.795827 4.675733 4.277592 15 C 3.769619 4.637126 4.275840 5.362105 3.788363 16 H 2.687036 2.463588 4.063213 4.753569 4.841132 17 H 3.287816 3.515427 4.510985 5.418053 4.879550 18 H 4.189513 4.937148 4.871405 5.949106 4.517486 19 H 4.597515 5.551505 4.842288 5.910268 4.055090 11 12 13 14 15 11 H 0.000000 12 C 2.155081 0.000000 13 H 2.482631 1.088156 0.000000 14 C 5.364303 3.776386 4.644480 0.000000 15 C 4.668495 2.524929 2.758309 2.792521 0.000000 16 H 5.907185 4.601916 5.553977 1.107467 3.884654 17 H 5.959716 4.219149 4.978775 1.106788 2.852503 18 H 5.433474 3.306138 3.556169 2.798047 1.101972 19 H 4.745842 2.671317 2.445375 3.890945 1.102154 16 17 18 19 16 H 0.000000 17 H 1.804883 0.000000 18 H 3.887437 2.422320 0.000000 19 H 4.977360 3.918612 1.766058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332346 0.8510084 0.7031867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485051019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727404612301E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002315415 0.000268444 0.001278957 2 16 -0.002311372 -0.000135559 0.003285930 3 8 0.000657676 0.003459279 -0.000861200 4 6 -0.000469269 -0.000901706 -0.001905003 5 6 -0.000046627 -0.000781749 -0.001343063 6 6 0.000158805 -0.000577890 -0.000651061 7 1 -0.000005651 -0.000060673 -0.000088842 8 6 0.001400544 0.000197609 0.001465270 9 1 0.000164670 0.000063576 0.000273479 10 6 0.001517604 0.000160937 0.001447137 11 1 0.000181173 0.000067453 0.000249637 12 6 0.000553444 -0.000358861 -0.000324687 13 1 0.000045598 -0.000034004 -0.000039068 14 6 -0.000163213 -0.000402057 -0.001960188 15 6 0.000332192 -0.000735444 -0.000297826 16 1 -0.000034657 -0.000139390 -0.000280753 17 1 0.000156319 0.000091711 -0.000205154 18 1 0.000138380 -0.000108920 0.000016028 19 1 0.000039798 -0.000072757 -0.000059593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459279 RMS 0.001013509 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006869036 at pt 72 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37152 # 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 8 0 -1.560571 1.316887 -0.320325 2 16 0 -2.004415 -0.287565 -0.065456 3 8 0 -1.668420 -1.218291 -1.135092 4 6 0 0.749762 0.895562 0.215187 5 6 0 0.513952 -0.391883 0.741798 6 6 0 1.942017 1.171801 -0.462358 7 1 0 2.125759 2.167398 -0.863278 8 6 0 2.877503 0.154043 -0.659739 9 1 0 3.787590 0.353838 -1.222367 10 6 0 2.639152 -1.127983 -0.149718 11 1 0 3.364480 -1.922384 -0.322620 12 6 0 1.473570 -1.399132 0.569455 13 1 0 1.294352 -2.397814 0.962637 14 6 0 -0.373042 1.883858 0.267104 15 6 0 -0.827209 -0.670572 1.312918 16 1 0 -0.198020 2.789597 -0.346015 17 1 0 -0.630063 2.187680 1.300107 18 1 0 -1.064918 -0.043571 2.187514 19 1 0 -0.955361 -1.717151 1.634248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.684109 0.000000 3 O 2.665071 1.457142 0.000000 4 C 2.408719 3.010654 3.484139 0.000000 5 C 2.889922 2.646642 2.994731 1.410829 0.000000 6 C 3.508468 4.226299 4.381823 1.398874 2.436077 7 H 3.821937 4.870493 5.092403 2.161949 3.424049 8 C 4.600425 4.937744 4.772282 2.417153 2.801556 9 H 5.508536 5.941141 5.678666 3.404178 3.889826 10 C 4.862527 4.719758 4.419761 2.792433 2.419322 11 H 5.894830 5.618167 5.146449 3.881599 3.406014 12 C 4.168270 3.706085 3.579145 2.432081 1.401826 13 H 4.857529 4.048702 3.817035 3.420758 2.163690 14 C 1.441094 2.736247 3.642455 1.496701 2.488191 15 C 2.674939 1.852680 2.645824 2.478835 1.484102 16 H 2.006509 3.579204 4.341415 2.191029 3.436867 17 H 2.061535 3.143317 4.313817 2.179573 2.876565 18 H 2.895820 2.453174 3.575457 2.839913 2.168928 19 H 3.659511 2.456262 2.902853 3.427454 2.170641 6 7 8 9 10 6 C 0.000000 7 H 1.088904 0.000000 8 C 1.396397 2.158737 0.000000 9 H 2.157039 2.485885 1.088451 0.000000 10 C 2.423375 3.410612 1.400187 2.159925 0.000000 11 H 3.408359 4.307326 2.159247 2.483899 1.089527 12 C 2.809586 3.898488 2.427818 3.411483 1.396178 13 H 3.897722 4.986619 3.413276 4.308372 2.158308 14 C 2.529553 2.757203 3.797018 4.676574 4.279981 15 C 3.770220 4.637879 4.277413 5.364089 3.790012 16 H 2.685248 2.460618 4.062439 4.752473 4.841023 17 H 3.279312 3.503598 4.503298 5.407541 4.876820 18 H 4.188151 4.937220 4.867093 5.944077 4.512066 19 H 4.597456 5.551636 4.842994 5.911415 4.055882 11 12 13 14 15 11 H 0.000000 12 C 2.155257 0.000000 13 H 2.482610 1.088154 0.000000 14 C 5.366966 3.778811 4.647224 0.000000 15 C 4.670362 2.525296 2.758094 2.797339 0.000000 16 H 5.907175 4.601928 5.554186 1.107660 3.888535 17 H 5.956697 4.221888 4.984377 1.107007 2.865071 18 H 5.426811 3.301452 3.550907 2.807428 1.102068 19 H 4.746839 2.671072 2.444498 3.895567 1.102272 16 17 18 19 16 H 0.000000 17 H 1.805182 0.000000 18 H 3.898348 2.440301 0.000000 19 H 4.980540 3.932578 1.766063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414608 0.8483366 0.7013490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3139840780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732449366693E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 8 -0.002114410 0.000259079 0.001513360 2 16 -0.001999268 -0.000217029 0.002666140 3 8 0.000234286 0.003007600 -0.000888375 4 6 -0.000369497 -0.000789000 -0.001727482 5 6 0.000007029 -0.000661948 -0.001184903 6 6 0.000185241 -0.000535936 -0.000639651 7 1 -0.000001619 -0.000058824 -0.000088970 8 6 0.001263447 0.000173849 0.001308039 9 1 0.000143354 0.000054817 0.000243713 10 6 0.001392984 0.000163301 0.001379177 11 1 0.000161735 0.000064816 0.000235467 12 6 0.000559342 -0.000270927 -0.000192420 13 1 0.000047309 -0.000024142 -0.000020402 14 6 -0.000104116 -0.000344281 -0.001762506 15 6 0.000320006 -0.000625084 -0.000335456 16 1 -0.000038741 -0.000138715 -0.000257755 17 1 0.000157571 0.000088102 -0.000200032 18 1 0.000117334 -0.000085673 0.000002171 19 1 0.000038011 -0.000060005 -0.000050114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007600 RMS 0.000898632 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008227832 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63720 # 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 8 0 -1.571208 1.318027 -0.312275 2 16 0 -2.009267 -0.288047 -0.059141 3 8 0 -1.668015 -1.204147 -1.139963 4 6 0 0.747417 0.890458 0.203955 5 6 0 0.514052 -0.395958 0.734164 6 6 0 1.943148 1.168566 -0.466656 7 1 0 2.125563 2.163245 -0.870537 8 6 0 2.885858 0.154942 -0.651314 9 1 0 3.800769 0.357882 -1.204910 10 6 0 2.648394 -1.126804 -0.140553 11 1 0 3.378698 -1.918510 -0.304514 12 6 0 1.477281 -1.400841 0.568672 13 1 0 1.298225 -2.399579 0.961784 14 6 0 -0.373278 1.881625 0.255599 15 6 0 -0.825057 -0.674658 1.310453 16 1 0 -0.199885 2.780988 -0.367614 17 1 0 -0.617816 2.196192 1.288660 18 1 0 -1.056391 -0.049406 2.188173 19 1 0 -0.952270 -1.721865 1.630406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.683878 0.000000 3 O 2.656275 1.457350 0.000000 4 C 2.413573 3.009552 3.468111 0.000000 5 C 2.895011 2.647285 2.987798 1.410832 0.000000 6 C 3.520919 4.231947 4.373054 1.398869 2.435574 7 H 3.833037 4.874835 5.079680 2.161899 3.423675 8 C 4.618783 4.950673 4.777411 2.417726 2.801518 9 H 5.529631 5.957057 5.687859 3.404628 3.889832 10 C 4.879727 4.733281 4.431273 2.793161 2.419646 11 H 5.914119 5.634606 5.165036 3.882329 3.406349 12 C 4.178708 3.713285 3.584830 2.432236 1.401781 13 H 4.865950 4.054672 3.826876 3.420824 2.163617 14 C 1.440541 2.735507 3.625730 1.497009 2.490735 15 C 2.675964 1.851381 2.644896 2.479234 1.484248 16 H 2.005952 3.576030 4.316621 2.190474 3.437529 17 H 2.059885 3.150262 4.308530 2.178391 2.882330 18 H 2.896058 2.452620 3.575472 2.841512 2.168070 19 H 3.660333 2.455127 2.907794 3.427526 2.170572 6 7 8 9 10 6 C 0.000000 7 H 1.088935 0.000000 8 C 1.396508 2.158561 0.000000 9 H 2.157078 2.485448 1.088446 0.000000 10 C 2.423312 3.410374 1.400050 2.159888 0.000000 11 H 3.408391 4.307139 2.159251 2.484113 1.089506 12 C 2.809055 3.897986 2.427532 3.411348 1.396281 13 H 3.897182 4.986106 3.412952 4.308234 2.158254 14 C 2.529018 2.755304 3.798143 4.677344 4.282299 15 C 3.770749 4.638595 4.278744 5.365767 3.791400 16 H 2.683710 2.458099 4.061823 4.751603 4.840980 17 H 3.270425 3.491325 4.495100 5.396403 4.873713 18 H 4.186742 4.937243 4.862692 5.938931 4.506571 19 H 4.597359 5.551743 4.843540 5.912339 4.056498 11 12 13 14 15 11 H 0.000000 12 C 2.155416 0.000000 13 H 2.482600 1.088153 0.000000 14 C 5.369550 3.781159 4.649874 0.000000 15 C 4.671920 2.525538 2.757762 2.802035 0.000000 16 H 5.907242 4.601870 5.554269 1.107842 3.892073 17 H 5.953242 4.224507 4.989907 1.107234 2.878402 18 H 5.420060 3.296765 3.545639 2.816091 1.102201 19 H 4.747617 2.670779 2.443580 3.900060 1.102360 16 17 18 19 16 H 0.000000 17 H 1.805519 0.000000 18 H 3.908552 2.458492 0.000000 19 H 4.983358 3.947128 1.766087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494474 0.8454771 0.6993804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2646327972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736992025168E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001897696 0.000256358 0.001664258 2 16 -0.001736628 -0.000246216 0.002150484 3 8 -0.000090138 0.002600185 -0.000877907 4 6 -0.000291121 -0.000691950 -0.001559776 5 6 0.000044718 -0.000563851 -0.001048352 6 6 0.000198650 -0.000494027 -0.000618842 7 1 0.000001319 -0.000056263 -0.000086870 8 6 0.001127361 0.000153707 0.001154508 9 1 0.000123725 0.000047234 0.000213965 10 6 0.001275489 0.000168551 0.001309964 11 1 0.000144108 0.000063249 0.000221761 12 6 0.000559660 -0.000193521 -0.000074814 13 1 0.000048950 -0.000015290 -0.000003311 14 6 -0.000057464 -0.000290372 -0.001585773 15 6 0.000300202 -0.000558175 -0.000372845 16 1 -0.000041805 -0.000137879 -0.000234816 17 1 0.000155655 0.000083556 -0.000196715 18 1 0.000098967 -0.000072642 -0.000007336 19 1 0.000036047 -0.000052655 -0.000047581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600185 RMS 0.000801045 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009846652 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90289 # 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 8 0 -1.581797 1.319247 -0.302764 2 16 0 -2.013948 -0.288619 -0.053493 3 8 0 -1.669169 -1.190643 -1.145192 4 6 0 0.745370 0.885491 0.192754 5 6 0 0.514381 -0.399788 0.726700 6 6 0 1.944440 1.165299 -0.471227 7 1 0 2.125526 2.158941 -0.878327 8 6 0 2.894104 0.155801 -0.643129 9 1 0 3.813517 0.361695 -1.188099 10 6 0 2.657753 -1.125456 -0.130943 11 1 0 3.392986 -1.914419 -0.285697 12 6 0 1.481391 -1.402202 0.568621 13 1 0 1.302688 -2.400799 0.962252 14 6 0 -0.373174 1.879524 0.244142 15 6 0 -0.822852 -0.678782 1.307481 16 1 0 -0.201953 2.771992 -0.389794 17 1 0 -0.604551 2.205411 1.276975 18 1 0 -1.048423 -0.055130 2.188035 19 1 0 -0.949040 -1.726565 1.626190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.683486 0.000000 3 O 2.648937 1.457506 0.000000 4 C 2.418551 3.008822 3.454046 0.000000 5 C 2.899799 2.648303 2.982838 1.410814 0.000000 6 C 3.533613 4.237596 4.366103 1.398904 2.435076 7 H 3.844555 4.879155 5.068594 2.161879 3.423302 8 C 4.637148 4.963281 4.784186 2.418307 2.801463 9 H 5.550687 5.972402 5.698371 3.405091 3.889808 10 C 4.896925 4.746692 4.444683 2.793903 2.419956 11 H 5.933409 5.650847 5.185363 3.883076 3.406673 12 C 4.189118 3.720818 3.592762 2.432394 1.401760 13 H 4.874347 4.061172 3.838975 3.420882 2.163552 14 C 1.440064 2.735246 3.610508 1.497292 2.493166 15 C 2.676005 1.850186 2.644591 2.479694 1.484364 16 H 2.005496 3.572642 4.292531 2.189902 3.438006 17 H 2.058123 3.158597 4.305053 2.177157 2.888230 18 H 2.894387 2.451776 3.575628 2.843168 2.167175 19 H 3.660357 2.454191 2.913135 3.427623 2.170489 6 7 8 9 10 6 C 0.000000 7 H 1.088966 0.000000 8 C 1.396603 2.158379 0.000000 9 H 2.157112 2.485028 1.088441 0.000000 10 C 2.423255 3.410148 1.399934 2.159858 0.000000 11 H 3.408426 4.306963 2.159271 2.484325 1.089486 12 C 2.808516 3.897475 2.427235 3.411188 1.396354 13 H 3.896635 4.985582 3.412632 4.308090 2.158188 14 C 2.528479 2.753455 3.799155 4.677980 4.284520 15 C 3.771252 4.639327 4.279856 5.367161 3.792518 16 H 2.682368 2.455943 4.061306 4.750876 4.840973 17 H 3.261196 3.478622 4.486456 5.384719 4.870271 18 H 4.185493 4.937473 4.858344 5.933842 4.501000 19 H 4.597202 5.551822 4.843849 5.912952 4.056823 11 12 13 14 15 11 H 0.000000 12 C 2.155555 0.000000 13 H 2.482597 1.088153 0.000000 14 C 5.372028 3.783440 4.652457 0.000000 15 C 4.673147 2.525626 2.757253 2.806746 0.000000 16 H 5.907357 4.601750 5.554254 1.108013 3.895395 17 H 5.949390 4.227031 4.995376 1.107467 2.892603 18 H 5.413171 3.291970 3.540118 2.824458 1.102361 19 H 4.748030 2.670330 2.442476 3.904556 1.102429 16 17 18 19 16 H 0.000000 17 H 1.805884 0.000000 18 H 3.918461 2.477316 0.000000 19 H 4.985915 3.962456 1.766138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571549 0.8424766 0.6973072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2021603728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741097711498E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001675904 0.000253830 0.001738630 2 16 -0.001517867 -0.000238228 0.001729765 3 8 -0.000329378 0.002244310 -0.000842753 4 6 -0.000230515 -0.000610267 -0.001400662 5 6 0.000071606 -0.000485329 -0.000926581 6 6 0.000200204 -0.000454260 -0.000592004 7 1 0.000002872 -0.000053442 -0.000083559 8 6 0.000997476 0.000137809 0.001009711 9 1 0.000106173 0.000040984 0.000185530 10 6 0.001166201 0.000175363 0.001237851 11 1 0.000128202 0.000062402 0.000208035 12 6 0.000554965 -0.000128180 0.000024482 13 1 0.000050235 -0.000007689 0.000011124 14 6 -0.000023933 -0.000244676 -0.001427814 15 6 0.000276191 -0.000518726 -0.000403190 16 1 -0.000044022 -0.000136825 -0.000212091 17 1 0.000150621 0.000077838 -0.000194209 18 1 0.000083185 -0.000066168 -0.000013367 19 1 0.000033688 -0.000048744 -0.000048897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244310 RMS 0.000717567 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011686612 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16861 # 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 8 0 -1.592168 1.320541 -0.292041 2 16 0 -2.018478 -0.289204 -0.048458 3 8 0 -1.671723 -1.177779 -1.150665 4 6 0 0.743581 0.880639 0.181672 5 6 0 0.514911 -0.403419 0.719436 6 6 0 1.945827 1.162011 -0.476028 7 1 0 2.125557 2.154518 -0.886565 8 6 0 2.902166 0.156641 -0.635265 9 1 0 3.825717 0.365305 -1.172112 10 6 0 2.667191 -1.123911 -0.120948 11 1 0 3.407309 -1.910066 -0.266276 12 6 0 1.485891 -1.403219 0.569304 13 1 0 1.307765 -2.401483 0.964043 14 6 0 -0.372768 1.877537 0.232755 15 6 0 -0.820635 -0.683072 1.304001 16 1 0 -0.204191 2.762634 -0.412406 17 1 0 -0.590489 2.215234 1.265013 18 1 0 -1.041019 -0.061104 2.187279 19 1 0 -0.945719 -1.731472 1.621320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.682959 0.000000 3 O 2.642947 1.457624 0.000000 4 C 2.423559 3.008399 3.441787 0.000000 5 C 2.904290 2.649673 2.979644 1.410774 0.000000 6 C 3.546321 4.243178 4.360782 1.398977 2.434590 7 H 3.856223 4.883363 5.058981 2.161887 3.422932 8 C 4.655266 4.975526 4.792367 2.418894 2.801406 9 H 5.571398 5.987119 5.709940 3.405563 3.889772 10 C 4.913935 4.759989 4.459753 2.794651 2.420262 11 H 5.952500 5.666905 5.207203 3.883831 3.406991 12 C 4.199432 3.728708 3.602727 2.432547 1.401764 13 H 4.882706 4.068265 3.853154 3.420926 2.163496 14 C 1.439649 2.735362 3.596678 1.497549 2.495514 15 C 2.675272 1.849083 2.644707 2.480239 1.484454 16 H 2.005143 3.569007 4.269137 2.189317 3.438323 17 H 2.056271 3.168054 4.303151 2.175894 2.894289 18 H 2.891321 2.450710 3.575839 2.845019 2.166255 19 H 3.659731 2.453387 2.918486 3.427746 2.170382 6 7 8 9 10 6 C 0.000000 7 H 1.088996 0.000000 8 C 1.396678 2.158190 0.000000 9 H 2.157142 2.484626 1.088435 0.000000 10 C 2.423198 3.409932 1.399839 2.159836 0.000000 11 H 3.408458 4.306796 2.159306 2.484536 1.089466 12 C 2.807965 3.896950 2.426929 3.411010 1.396399 13 H 3.896078 4.985046 3.412316 4.307941 2.158109 14 C 2.527891 2.751586 3.800018 4.678437 4.286625 15 C 3.771757 4.640102 4.280785 5.368316 3.793383 16 H 2.681159 2.454049 4.060827 4.750210 4.840972 17 H 3.251677 3.465527 4.477444 5.372587 4.866545 18 H 4.184551 4.938087 4.854161 5.928950 4.495364 19 H 4.596972 5.551859 4.843900 5.913234 4.056815 11 12 13 14 15 11 H 0.000000 12 C 2.155676 0.000000 13 H 2.482592 1.088154 0.000000 14 C 5.374380 3.785662 4.654996 0.000000 15 C 4.674056 2.525560 2.756555 2.811561 0.000000 16 H 5.907488 4.601571 5.554163 1.108173 3.898583 17 H 5.945195 4.229488 5.000804 1.107700 2.907691 18 H 5.406128 3.287003 3.534186 2.832853 1.102540 19 H 4.748028 2.669684 2.441131 3.909134 1.102488 16 17 18 19 16 H 0.000000 17 H 1.806269 0.000000 18 H 3.928377 2.497052 0.000000 19 H 4.988276 3.978647 1.766217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645731 0.8393746 0.6951570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1285489481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744818134269E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 8 -0.001457241 0.000248072 0.001747398 2 16 -0.001334690 -0.000208250 0.001393108 3 8 -0.000498134 0.001941334 -0.000793042 4 6 -0.000184244 -0.000542115 -0.001250635 5 6 0.000090635 -0.000423459 -0.000816461 6 6 0.000192371 -0.000417247 -0.000561052 7 1 0.000003202 -0.000050577 -0.000079534 8 6 0.000876505 0.000125771 0.000876819 9 1 0.000090718 0.000035973 0.000159282 10 6 0.001064683 0.000182623 0.001162587 11 1 0.000113816 0.000061970 0.000194140 12 6 0.000544928 -0.000074919 0.000104359 13 1 0.000050950 -0.000001362 0.000022524 14 6 -0.000002234 -0.000208203 -0.001286292 15 6 0.000250493 -0.000495027 -0.000423057 16 1 -0.000045490 -0.000135348 -0.000189831 17 1 0.000142919 0.000071041 -0.000191693 18 1 0.000069833 -0.000063545 -0.000016809 19 1 0.000030980 -0.000046731 -0.000051810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941334 RMS 0.000645176 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013700468 at pt 72 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.43436 # 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 8 0 -1.602186 1.321890 -0.280371 2 16 0 -2.022882 -0.289739 -0.043956 3 8 0 -1.675511 -1.165495 -1.156300 4 6 0 0.742008 0.875870 0.170780 5 6 0 0.515614 -0.406902 0.712403 6 6 0 1.947244 1.158709 -0.481019 7 1 0 2.125560 2.149994 -0.895187 8 6 0 2.909993 0.157486 -0.627767 9 1 0 3.837305 0.368756 -1.157043 10 6 0 2.676680 -1.122150 -0.110629 11 1 0 3.421643 -1.905411 -0.246361 12 6 0 1.490762 -1.403910 0.570693 13 1 0 1.313456 -2.401665 0.967096 14 6 0 -0.372110 1.875632 0.221447 15 6 0 -0.818435 -0.687620 1.300046 16 1 0 -0.206575 2.752925 -0.435316 17 1 0 -0.575853 2.225540 1.252739 18 1 0 -1.034154 -0.067588 2.186070 19 1 0 -0.942354 -1.736740 1.615629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.682327 0.000000 3 O 2.638126 1.457712 0.000000 4 C 2.428522 3.008218 3.431139 0.000000 5 C 2.908505 2.651371 2.978010 1.410714 0.000000 6 C 3.558840 4.248638 4.356866 1.399083 2.434124 7 H 3.867796 4.887378 5.050623 2.161918 3.422571 8 C 4.672930 4.987394 4.801715 2.419485 2.801363 9 H 5.591519 6.001198 5.722331 3.406045 3.889744 10 C 4.930602 4.773178 4.476256 2.795394 2.420571 11 H 5.971222 5.682800 5.230339 3.884582 3.407310 12 C 4.209587 3.736959 3.614502 2.432686 1.401792 13 H 4.891013 4.075980 3.869219 3.420952 2.163447 14 C 1.439285 2.735748 3.584061 1.497781 2.497809 15 C 2.673970 1.848064 2.645104 2.480873 1.484525 16 H 2.004894 3.565100 4.246364 2.188720 3.438506 17 H 2.054354 3.178355 4.302538 2.174627 2.900520 18 H 2.887325 2.449480 3.576056 2.847150 2.165320 19 H 3.658608 2.452666 2.923598 3.427885 2.170243 6 7 8 9 10 6 C 0.000000 7 H 1.089027 0.000000 8 C 1.396734 2.157994 0.000000 9 H 2.157166 2.484240 1.088429 0.000000 10 C 2.423134 3.409720 1.399762 2.159823 0.000000 11 H 3.408482 4.306637 2.159352 2.484745 1.089446 12 C 2.807399 3.896410 2.426619 3.410819 1.396420 13 H 3.895509 4.984498 3.412004 4.307786 2.158015 14 C 2.527220 2.749637 3.800709 4.678684 4.288599 15 C 3.772281 4.640928 4.281570 5.369277 3.794028 16 H 2.680029 2.452318 4.060337 4.749539 4.840949 17 H 3.241924 3.452090 4.468139 5.360099 4.862589 18 H 4.184006 4.939191 4.850219 5.924350 4.489678 19 H 4.596665 5.551846 4.843706 5.913203 4.056488 11 12 13 14 15 11 H 0.000000 12 C 2.155779 0.000000 13 H 2.482579 1.088158 0.000000 14 C 5.376588 3.787830 4.657510 0.000000 15 C 4.674682 2.525355 2.755680 2.816530 0.000000 16 H 5.907603 4.601335 5.554013 1.108325 3.901692 17 H 5.940710 4.231902 5.006208 1.107930 2.923625 18 H 5.398930 3.281829 3.527760 2.841505 1.102730 19 H 4.747623 2.668842 2.439549 3.913840 1.102543 16 17 18 19 16 H 0.000000 17 H 1.806663 0.000000 18 H 3.938508 2.517853 0.000000 19 H 4.990474 3.995707 1.766324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717133 0.8362038 0.6929562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0458735421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000580 -0.000102 -0.000140 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748193534799E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001248129 0.000237929 0.001703773 2 16 -0.001179023 -0.000168692 0.001128004 3 8 -0.000610261 0.001687754 -0.000735818 4 6 -0.000149135 -0.000484971 -0.001110448 5 6 0.000103599 -0.000374639 -0.000716537 6 6 0.000178357 -0.000382934 -0.000527116 7 1 0.000002681 -0.000047761 -0.000075024 8 6 0.000765649 0.000116826 0.000757394 9 1 0.000077215 0.000031981 0.000135706 10 6 0.000969797 0.000189139 0.001084682 11 1 0.000100692 0.000061680 0.000180089 12 6 0.000529321 -0.000032774 0.000165270 13 1 0.000050941 0.000003775 0.000030921 14 6 0.000009772 -0.000180115 -0.001159021 15 6 0.000224870 -0.000478944 -0.000431556 16 1 -0.000046308 -0.000133287 -0.000168313 17 1 0.000133198 0.000063438 -0.000188646 18 1 0.000058673 -0.000062911 -0.000018464 19 1 0.000028089 -0.000045494 -0.000054896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703773 RMS 0.000581308 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015852270 at pt 72 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70013 # 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 8 0 -1.611752 1.323265 -0.268008 2 16 0 -2.027179 -0.290188 -0.039899 3 8 0 -1.680373 -1.153695 -1.162039 4 6 0 0.740613 0.871156 0.160127 5 6 0 0.516471 -0.410285 0.705620 6 6 0 1.948639 1.155393 -0.486164 7 1 0 2.125457 2.145383 -0.904137 8 6 0 2.917556 0.158357 -0.620649 9 1 0 3.848260 0.372097 -1.142925 10 6 0 2.686193 -1.120159 -0.100046 11 1 0 3.435965 -1.900425 -0.226057 12 6 0 1.495977 -1.404304 0.572739 13 1 0 1.319738 -2.401389 0.971312 14 6 0 -0.371251 1.873769 0.210215 15 6 0 -0.816271 -0.692482 1.295661 16 1 0 -0.209093 2.742870 -0.458417 17 1 0 -0.560849 2.236209 1.240118 18 1 0 -1.027784 -0.074750 2.184548 19 1 0 -0.938985 -1.742463 1.609036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.681619 0.000000 3 O 2.634261 1.457778 0.000000 4 C 2.433377 3.008223 3.421888 0.000000 5 C 2.912470 2.653371 2.977740 1.410636 0.000000 6 C 3.571017 4.253939 4.354128 1.399218 2.433682 7 H 3.879081 4.891145 5.043290 2.161967 3.422220 8 C 4.689989 4.998887 4.812020 2.420077 2.801349 9 H 5.610877 6.014655 5.735346 3.406534 3.889738 10 C 4.946804 4.786267 4.493980 2.796123 2.420891 11 H 5.989439 5.698549 5.254577 3.885321 3.407636 12 C 4.219534 3.745559 3.627873 2.432805 1.401843 13 H 4.899245 4.084308 3.886977 3.420959 2.163406 14 C 1.438956 2.736305 3.572452 1.497993 2.500076 15 C 2.672282 1.847122 2.645691 2.481590 1.484582 16 H 2.004741 3.560904 4.224093 2.188116 3.438577 17 H 2.052392 3.189240 4.302923 2.173374 2.906929 18 H 2.882793 2.448136 3.576261 2.849605 2.164378 19 H 3.657130 2.451990 2.928338 3.428031 2.170071 6 7 8 9 10 6 C 0.000000 7 H 1.089057 0.000000 8 C 1.396770 2.157790 0.000000 9 H 2.157185 2.483871 1.088424 0.000000 10 C 2.423058 3.409509 1.399700 2.159821 0.000000 11 H 3.408492 4.306481 2.159406 2.484952 1.089427 12 C 2.806818 3.895854 2.426308 3.410621 1.396421 13 H 3.894927 4.983937 3.411696 4.307627 2.157906 14 C 2.526440 2.747563 3.801213 4.678705 4.290434 15 C 3.772834 4.641804 4.282247 5.370091 3.794490 16 H 2.678929 2.450669 4.059798 4.748813 4.840878 17 H 3.231988 3.438359 4.458612 5.347340 4.858449 18 H 4.183904 4.940839 4.846563 5.920097 4.483957 19 H 4.596282 5.551773 4.843297 5.912899 4.055877 11 12 13 14 15 11 H 0.000000 12 C 2.155867 0.000000 13 H 2.482554 1.088164 0.000000 14 C 5.378639 3.789950 4.660009 0.000000 15 C 4.675068 2.525034 2.754650 2.821680 0.000000 16 H 5.907675 4.601043 5.553814 1.108468 3.904753 17 H 5.935986 4.234296 5.011605 1.108157 2.940333 18 H 5.391582 3.276433 3.520803 2.850570 1.102928 19 H 4.746862 2.667828 2.437766 3.918693 1.102598 16 17 18 19 16 H 0.000000 17 H 1.807058 0.000000 18 H 3.948987 2.539785 0.000000 19 H 4.992526 4.013592 1.766456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786000 0.8329905 0.6907279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9561171520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751255224597E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001053303 0.000223739 0.001621558 2 16 -0.001044186 -0.000128256 0.000921280 3 8 -0.000677781 0.001476954 -0.000675382 4 6 -0.000122343 -0.000436128 -0.000980700 5 6 0.000111759 -0.000335419 -0.000626051 6 6 0.000161179 -0.000350953 -0.000490835 7 1 0.000001717 -0.000045018 -0.000070130 8 6 0.000665302 0.000109948 0.000651819 9 1 0.000065465 0.000028750 0.000114971 10 6 0.000880422 0.000193916 0.001004874 11 1 0.000088585 0.000061294 0.000165956 12 6 0.000508100 -0.000000263 0.000208654 13 1 0.000050123 0.000007851 0.000036563 14 6 0.000014395 -0.000158710 -0.001044130 15 6 0.000200400 -0.000465122 -0.000429464 16 1 -0.000046593 -0.000130605 -0.000147772 17 1 0.000122152 0.000055361 -0.000184864 18 1 0.000049414 -0.000063055 -0.000018985 19 1 0.000025193 -0.000044284 -0.000057363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621558 RMS 0.000523985 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018132671 at pt 72 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96591 # 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 8 0 -1.620802 1.324636 -0.255171 2 16 0 -2.031388 -0.290532 -0.036197 3 8 0 -1.686165 -1.142270 -1.167846 4 6 0 0.739363 0.866470 0.149745 5 6 0 0.517462 -0.413608 0.699098 6 6 0 1.949977 1.152068 -0.491427 7 1 0 2.125194 2.140695 -0.913360 8 6 0 2.924847 0.159274 -0.613906 9 1 0 3.858591 0.375371 -1.129735 10 6 0 2.695709 -1.117933 -0.089252 11 1 0 3.450251 -1.895090 -0.205462 12 6 0 1.501502 -1.404428 0.575382 13 1 0 1.326564 -2.400703 0.976568 14 6 0 -0.370241 1.871911 0.199041 15 6 0 -0.814149 -0.697688 1.290902 16 1 0 -0.211737 2.732467 -0.481636 17 1 0 -0.545648 2.247143 1.227115 18 1 0 -1.021857 -0.082685 2.182824 19 1 0 -0.935637 -1.748691 1.601526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.680863 0.000000 3 O 2.631136 1.457829 0.000000 4 C 2.438083 3.008369 3.413835 0.000000 5 C 2.916212 2.655643 2.978658 1.410542 0.000000 6 C 3.582744 4.259060 4.352362 1.399377 2.433267 7 H 3.889943 4.894635 5.036773 2.162030 3.421884 8 C 4.706345 5.010023 4.823100 2.420668 2.801370 9 H 5.629362 6.027529 5.748827 3.407027 3.889764 10 C 4.962453 4.799255 4.512734 2.796832 2.421225 11 H 6.007053 5.714159 5.279743 3.886039 3.407971 12 C 4.229231 3.754478 3.642635 2.432900 1.401915 13 H 4.907372 4.093208 3.906239 3.420944 2.163373 14 C 1.438652 2.736952 3.561646 1.498186 2.502333 15 C 2.670360 1.846250 2.646414 2.482384 1.484629 16 H 2.004679 3.556413 4.202191 2.187505 3.438554 17 H 2.050402 3.200496 4.304037 2.172149 2.913520 18 H 2.878039 2.446714 3.576453 2.852402 2.163436 19 H 3.655423 2.451333 2.932654 3.428171 2.169866 6 7 8 9 10 6 C 0.000000 7 H 1.089088 0.000000 8 C 1.396787 2.157579 0.000000 9 H 2.157198 2.483516 1.088419 0.000000 10 C 2.422966 3.409296 1.399651 2.159828 0.000000 11 H 3.408485 4.306327 2.159464 2.485159 1.089409 12 C 2.806222 3.895285 2.426001 3.410422 1.396405 13 H 3.894333 4.983366 3.411392 4.307466 2.157783 14 C 2.525536 2.745338 3.801528 4.678493 4.292124 15 C 3.773419 4.642729 4.282846 5.370795 3.794804 16 H 2.677829 2.449047 4.059185 4.748000 4.840743 17 H 3.221912 3.424378 4.448920 5.334378 4.854168 18 H 4.184260 4.943047 4.843213 5.916218 4.478210 19 H 4.595826 5.551636 4.842706 5.912364 4.055029 11 12 13 14 15 11 H 0.000000 12 C 2.155942 0.000000 13 H 2.482516 1.088171 0.000000 14 C 5.380527 3.792025 4.662502 0.000000 15 C 4.675252 2.524617 2.753493 2.827022 0.000000 16 H 5.907683 4.600693 5.553572 1.108604 3.907782 17 H 5.931068 4.236691 5.017013 1.108378 2.957734 18 H 5.384094 3.270813 3.513310 2.860147 1.103130 19 H 4.745803 2.666671 2.435826 3.923696 1.102657 16 17 18 19 16 H 0.000000 17 H 1.807447 0.000000 18 H 3.959890 2.562860 0.000000 19 H 4.994434 4.032240 1.766611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852639 0.8297560 0.6884907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8610482492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754028100068E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000875832 0.000206635 0.001513732 2 16 -0.000925141 -0.000092140 0.000760323 3 8 -0.000710545 0.001300985 -0.000614061 4 6 -0.000101652 -0.000393295 -0.000861579 5 6 0.000115967 -0.000302711 -0.000544546 6 6 0.000143441 -0.000320919 -0.000452701 7 1 0.000000659 -0.000042332 -0.000064899 8 6 0.000575294 0.000104371 0.000559648 9 1 0.000055270 0.000026052 0.000097039 10 6 0.000795553 0.000196080 0.000924042 11 1 0.000077305 0.000060621 0.000151835 12 6 0.000481704 0.000024145 0.000236387 13 1 0.000048479 0.000011005 0.000039797 14 6 0.000013750 -0.000142082 -0.000940117 15 6 0.000177636 -0.000450263 -0.000418426 16 1 -0.000046476 -0.000127391 -0.000128365 17 1 0.000110415 0.000047126 -0.000180399 18 1 0.000041748 -0.000063228 -0.000018870 19 1 0.000022422 -0.000042660 -0.000058841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513732 RMS 0.000471793 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020571348 at pt 72 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23171 # 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 8 0 -1.629302 1.325976 -0.242035 2 16 0 -2.035519 -0.290769 -0.032771 3 8 0 -1.692756 -1.131118 -1.173695 4 6 0 0.738230 0.861794 0.139651 5 6 0 0.518571 -0.416897 0.692837 6 6 0 1.951238 1.148736 -0.496770 7 1 0 2.124751 2.135942 -0.922797 8 6 0 2.931869 0.160248 -0.607513 9 1 0 3.868331 0.378614 -1.117417 10 6 0 2.705204 -1.115476 -0.078299 11 1 0 3.464472 -1.889407 -0.184669 12 6 0 1.507295 -1.404312 0.578553 13 1 0 1.333874 -2.399652 0.982730 14 6 0 -0.369123 1.870028 0.187903 15 6 0 -0.812074 -0.703247 1.285820 16 1 0 -0.214510 2.721709 -0.504937 17 1 0 -0.530383 2.258269 1.213693 18 1 0 -1.016321 -0.091437 2.180983 19 1 0 -0.932324 -1.755435 1.593123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.680080 0.000000 3 O 2.628560 1.457868 0.000000 4 C 2.442613 3.008624 3.406798 0.000000 5 C 2.919752 2.658156 2.980608 1.410432 0.000000 6 C 3.593963 4.264000 4.351397 1.399555 2.432881 7 H 3.900307 4.897848 5.030904 2.162103 3.421561 8 C 4.721946 5.020825 4.834806 2.421254 2.801431 9 H 5.646924 6.039865 5.762651 3.407523 3.889826 10 C 4.977493 4.812137 4.532349 2.797514 2.421575 11 H 6.023994 5.729626 5.305674 3.886731 3.408318 12 C 4.238641 3.763672 3.658598 2.432968 1.402007 13 H 4.915361 4.102614 3.926810 3.420908 2.163348 14 C 1.438363 2.737629 3.551454 1.498364 2.504593 15 C 2.668324 1.845437 2.647242 2.483245 1.484669 16 H 2.004701 3.551625 4.180517 2.186891 3.438448 17 H 2.048398 3.211962 4.305656 2.170965 2.920293 18 H 2.873295 2.445241 3.576642 2.855545 2.162498 19 H 3.653584 2.450677 2.936547 3.428297 2.169630 6 7 8 9 10 6 C 0.000000 7 H 1.089119 0.000000 8 C 1.396785 2.157362 0.000000 9 H 2.157206 2.483173 1.088415 0.000000 10 C 2.422857 3.409079 1.399613 2.159846 0.000000 11 H 3.408459 4.306172 2.159525 2.485364 1.089390 12 C 2.805612 3.894702 2.425698 3.410224 1.396376 13 H 3.893728 4.982784 3.411092 4.307302 2.157646 14 C 2.524503 2.742950 3.801655 4.678054 4.293668 15 C 3.774038 4.643698 4.283392 5.371421 3.794996 16 H 2.676710 2.447421 4.058485 4.747085 4.840530 17 H 3.211727 3.410175 4.439107 5.321265 4.849786 18 H 4.185069 4.945807 4.840171 5.912716 4.472444 19 H 4.595301 5.551430 4.841965 5.911639 4.053987 11 12 13 14 15 11 H 0.000000 12 C 2.156007 0.000000 13 H 2.482462 1.088180 0.000000 14 C 5.382249 3.794055 4.664989 0.000000 15 C 4.675271 2.524122 2.752226 2.832556 0.000000 16 H 5.907611 4.600284 5.553287 1.108735 3.910783 17 H 5.926002 4.239108 5.022453 1.108594 2.975757 18 H 5.376477 3.264975 3.505294 2.870292 1.103333 19 H 4.744503 2.665404 2.433773 3.928845 1.102721 16 17 18 19 16 H 0.000000 17 H 1.807828 0.000000 18 H 3.971254 2.587065 0.000000 19 H 4.996192 4.051586 1.766784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917366 0.8265173 0.6862590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7621721801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756532700441E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000717185 0.000188045 0.001391502 2 16 -0.000818316 -0.000062771 0.000634050 3 8 -0.000716330 0.001151959 -0.000553016 4 6 -0.000085186 -0.000354477 -0.000753126 5 6 0.000116973 -0.000274459 -0.000471593 6 6 0.000126661 -0.000292370 -0.000413054 7 1 -0.000000242 -0.000039668 -0.000059379 8 6 0.000495258 0.000099193 0.000480036 9 1 0.000046451 0.000023711 0.000081742 10 6 0.000714714 0.000195304 0.000842889 11 1 0.000066727 0.000059522 0.000137832 12 6 0.000450490 0.000041948 0.000250623 13 1 0.000046056 0.000013357 0.000040996 14 6 0.000009524 -0.000128490 -0.000845823 15 6 0.000156741 -0.000432554 -0.000400354 16 1 -0.000046095 -0.000123836 -0.000110157 17 1 0.000098517 0.000038985 -0.000175480 18 1 0.000035390 -0.000062992 -0.000018465 19 1 0.000019853 -0.000040405 -0.000059222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391502 RMS 0.000423765 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023236580 at pt 72 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49752 # 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 8 0 -1.637244 1.327264 -0.228728 2 16 0 -2.039581 -0.290904 -0.029553 3 8 0 -1.700031 -1.120151 -1.179564 4 6 0 0.737197 0.857120 0.129846 5 6 0 0.519781 -0.420171 0.686829 6 6 0 1.952421 1.145405 -0.502153 7 1 0 2.124133 2.131139 -0.932377 8 6 0 2.938635 0.161290 -0.601435 9 1 0 3.877527 0.381850 -1.105888 10 6 0 2.714652 -1.112797 -0.067235 11 1 0 3.478592 -1.883388 -0.163765 12 6 0 1.513308 -1.403982 0.582179 13 1 0 1.341591 -2.398282 0.989658 14 6 0 -0.367933 1.868099 0.176764 15 6 0 -0.810045 -0.709151 1.280463 16 1 0 -0.217419 2.710578 -0.528325 17 1 0 -0.515151 2.269553 1.199804 18 1 0 -1.011126 -0.101006 2.179084 19 1 0 -0.929052 -1.762682 1.583874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.679289 0.000000 3 O 2.626380 1.457900 0.000000 4 C 2.446954 3.008964 3.400623 0.000000 5 C 2.923103 2.660873 2.983447 1.410309 0.000000 6 C 3.604654 4.268772 4.351095 1.399750 2.432522 7 H 3.910153 4.900806 5.025557 2.162183 3.421252 8 C 4.736779 5.031319 4.847014 2.421834 2.801531 9 H 5.663561 6.051716 5.776728 3.408019 3.889927 10 C 4.991891 4.824901 4.552664 2.798167 2.421942 11 H 6.040222 5.744933 5.332215 3.887394 3.408677 12 C 4.247735 3.773086 3.675573 2.433009 1.402117 13 H 4.923171 4.112440 3.948494 3.420849 2.163330 14 C 1.438081 2.738296 3.541715 1.498530 2.506867 15 C 2.666253 1.844677 2.648156 2.484166 1.484705 16 H 2.004800 3.546540 4.158935 2.186273 3.438264 17 H 2.046388 3.223530 4.307601 2.169828 2.927259 18 H 2.868717 2.443739 3.576837 2.859024 2.161566 19 H 3.651688 2.450011 2.940041 3.428403 2.169364 6 7 8 9 10 6 C 0.000000 7 H 1.089152 0.000000 8 C 1.396767 2.157138 0.000000 9 H 2.157208 2.482843 1.088411 0.000000 10 C 2.422731 3.408857 1.399583 2.159872 0.000000 11 H 3.408415 4.306014 2.159587 2.485568 1.089373 12 C 2.804990 3.894107 2.425402 3.410029 1.396337 13 H 3.893113 4.982193 3.410797 4.307136 2.157497 14 C 2.523343 2.740397 3.801603 4.677399 4.295068 15 C 3.774694 4.644708 4.283902 5.371991 3.795091 16 H 2.675567 2.445787 4.057696 4.746065 4.840231 17 H 3.201450 3.395758 4.429207 5.308037 4.845339 18 H 4.186310 4.949093 4.837427 5.909580 4.466666 19 H 4.594710 5.551154 4.841100 5.910757 4.052788 11 12 13 14 15 11 H 0.000000 12 C 2.156062 0.000000 13 H 2.482393 1.088190 0.000000 14 C 5.383806 3.796043 4.667469 0.000000 15 C 4.675151 2.523561 2.750867 2.838280 0.000000 16 H 5.907447 4.599809 5.552948 1.108863 3.913754 17 H 5.920830 4.241576 5.027955 1.108805 2.994352 18 H 5.368743 3.258930 3.496783 2.881034 1.103537 19 H 4.743009 2.664053 2.431645 3.934131 1.102791 16 17 18 19 16 H 0.000000 17 H 1.808197 0.000000 18 H 3.983095 2.612381 0.000000 19 H 4.997786 4.071578 1.766969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980475 0.8232885 0.6840428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6607395307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000549 -0.000137 -0.000203 Rot= 1.000000 0.000221 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758786682088E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000577493 0.000169288 0.001263794 2 16 -0.000721269 -0.000040701 0.000533389 3 8 -0.000701183 0.001023045 -0.000492824 4 6 -0.000071840 -0.000318478 -0.000654937 5 6 0.000115221 -0.000248912 -0.000406774 6 6 0.000112008 -0.000265058 -0.000372400 7 1 -0.000000840 -0.000036989 -0.000053628 8 6 0.000424464 0.000094167 0.000411795 9 1 0.000038842 0.000021605 0.000068839 10 6 0.000637454 0.000191261 0.000762320 11 1 0.000056785 0.000057914 0.000124054 12 6 0.000415414 0.000054296 0.000253378 13 1 0.000042943 0.000015002 0.000040521 14 6 0.000002964 -0.000116532 -0.000760354 15 6 0.000137671 -0.000411222 -0.000377069 16 1 -0.000045590 -0.000120198 -0.000093121 17 1 0.000086846 0.000031098 -0.000170448 18 1 0.000030091 -0.000062121 -0.000017997 19 1 0.000017513 -0.000037465 -0.000058538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263794 RMS 0.000379255 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026251515 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76334 # 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 8 0 -1.644641 1.328482 -0.215332 2 16 0 -2.043580 -0.290950 -0.026487 3 8 0 -1.707880 -1.109307 -1.185429 4 6 0 0.736249 0.852444 0.120326 5 6 0 0.521074 -0.423437 0.681057 6 6 0 1.953536 1.142082 -0.507533 7 1 0 2.123368 2.126305 -0.942025 8 6 0 2.945166 0.162403 -0.595627 9 1 0 3.886238 0.385101 -1.095048 10 6 0 2.724028 -1.109913 -0.056107 11 1 0 3.492569 -1.877061 -0.142836 12 6 0 1.519488 -1.403464 0.586181 13 1 0 1.349626 -2.396633 0.997210 14 6 0 -0.366699 1.866110 0.165580 15 6 0 -0.808061 -0.715380 1.274873 16 1 0 -0.220481 2.699043 -0.551844 17 1 0 -0.500010 2.280996 1.185387 18 1 0 -1.006230 -0.111364 2.177167 19 1 0 -0.925820 -1.770400 1.573841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.678503 0.000000 3 O 2.624481 1.457926 0.000000 4 C 2.451106 3.009378 3.395178 0.000000 5 C 2.926270 2.663761 2.987043 1.410175 0.000000 6 C 3.614831 4.273397 4.351352 1.399958 2.432189 7 H 3.919503 4.903549 5.020647 2.162270 3.420955 8 C 4.750863 5.041532 4.859625 2.422408 2.801670 9 H 5.679304 6.063135 5.790992 3.408514 3.890066 10 C 5.005636 4.837526 4.573530 2.798792 2.422326 11 H 6.055716 5.760055 5.359209 3.888027 3.409048 12 C 4.256485 3.782658 3.693377 2.433023 1.402242 13 H 4.930758 4.122585 3.971079 3.420768 2.163319 14 C 1.437802 2.738928 3.532293 1.498687 2.509161 15 C 2.664197 1.843959 2.649140 2.485145 1.484738 16 H 2.004972 3.541151 4.137308 2.185652 3.437999 17 H 2.044377 3.235143 4.309742 2.168744 2.934437 18 H 2.864398 2.442220 3.577046 2.862823 2.160646 19 H 3.649782 2.449328 2.943168 3.428482 2.169072 6 7 8 9 10 6 C 0.000000 7 H 1.089184 0.000000 8 C 1.396733 2.156909 0.000000 9 H 2.157205 2.482523 1.088407 0.000000 10 C 2.422587 3.408629 1.399562 2.159907 0.000000 11 H 3.408350 4.305851 2.159649 2.485771 1.089355 12 C 2.804356 3.893501 2.425112 3.409838 1.396288 13 H 3.892487 4.981594 3.410504 4.306969 2.157337 14 C 2.522060 2.737686 3.801383 4.676542 4.296330 15 C 3.775387 4.645760 4.284389 5.372525 3.795104 16 H 2.674404 2.444156 4.056819 4.744949 4.839838 17 H 3.191080 3.381113 4.419241 5.294712 4.840867 18 H 4.187953 4.952868 4.834963 5.906785 4.460878 19 H 4.594057 5.550805 4.840130 5.909742 4.051464 11 12 13 14 15 11 H 0.000000 12 C 2.156110 0.000000 13 H 2.482310 1.088201 0.000000 14 C 5.385202 3.797989 4.669942 0.000000 15 C 4.674914 2.522943 2.749422 2.844191 0.000000 16 H 5.907179 4.599256 5.552541 1.108988 3.916686 17 H 5.915598 4.244133 5.033564 1.109013 3.013498 18 H 5.360904 3.252693 3.487808 2.892384 1.103739 19 H 4.741363 2.662639 2.429471 3.939546 1.102867 16 17 18 19 16 H 0.000000 17 H 1.808555 0.000000 18 H 3.995409 2.638801 0.000000 19 H 4.999196 4.092190 1.767163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042225 0.8200822 0.6818490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5577911694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760805811612E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000455832 0.000151448 0.001137151 2 16 -0.000632377 -0.000025403 0.000451390 3 8 -0.000669857 0.000908937 -0.000433897 4 6 -0.000060782 -0.000284408 -0.000566520 5 6 0.000111159 -0.000225126 -0.000349553 6 6 0.000099811 -0.000238777 -0.000331235 7 1 -0.000001081 -0.000034260 -0.000047728 8 6 0.000362139 0.000089030 0.000353663 9 1 0.000032285 0.000019664 0.000058063 10 6 0.000563696 0.000184034 0.000683093 11 1 0.000047461 0.000055760 0.000110616 12 6 0.000377345 0.000062172 0.000246683 13 1 0.000039267 0.000016018 0.000038712 14 6 -0.000005117 -0.000105209 -0.000682993 15 6 0.000120274 -0.000386211 -0.000350132 16 1 -0.000045094 -0.000116770 -0.000077134 17 1 0.000075657 0.000023522 -0.000165696 18 1 0.000025648 -0.000060533 -0.000017590 19 1 0.000015400 -0.000033887 -0.000056894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137151 RMS 0.000337840 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029797012 at pt 71 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02917 # 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 8 0 -1.651520 1.329618 -0.201885 2 16 0 -2.047517 -0.290923 -0.023532 3 8 0 -1.716202 -1.098539 -1.191268 4 6 0 0.735376 0.847772 0.111078 5 6 0 0.522433 -0.426695 0.675501 6 6 0 1.954603 1.138781 -0.512862 7 1 0 2.122503 2.121464 -0.951652 8 6 0 2.951486 0.163591 -0.590039 9 1 0 3.894526 0.388379 -1.084781 10 6 0 2.733299 -1.106848 -0.044960 11 1 0 3.506354 -1.870465 -0.121969 12 6 0 1.525779 -1.402782 0.590478 13 1 0 1.357883 -2.394746 1.005237 14 6 0 -0.365446 1.864057 0.154293 15 6 0 -0.806121 -0.721904 1.269084 16 1 0 -0.223720 2.687057 -0.575579 17 1 0 -0.484989 2.292636 1.170359 18 1 0 -1.001592 -0.122462 2.175255 19 1 0 -0.922625 -1.778541 1.563096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.677730 0.000000 3 O 2.622787 1.457950 0.000000 4 C 2.455075 3.009858 3.390349 0.000000 5 C 2.929251 2.666781 2.991268 1.410030 0.000000 6 C 3.624534 4.277904 4.352085 1.400179 2.431878 7 H 3.928412 4.906128 5.016123 2.162362 3.420667 8 C 4.764236 5.051489 4.872552 2.422976 2.801844 9 H 5.694213 6.074173 5.805389 3.409010 3.890238 10 C 5.018728 4.849990 4.594797 2.799389 2.422726 11 H 6.070468 5.774957 5.386499 3.888629 3.409431 12 C 4.264865 3.792319 3.711822 2.433013 1.402383 13 H 4.938071 4.132940 3.994345 3.420666 2.163314 14 C 1.437524 2.739512 3.523074 1.498837 2.511479 15 C 2.662179 1.843276 2.650177 2.486177 1.484771 16 H 2.005218 3.535443 4.115497 2.185025 3.437644 17 H 2.042365 3.246791 4.311988 2.167718 2.941861 18 H 2.860373 2.440697 3.577271 2.866921 2.159739 19 H 3.647890 2.448628 2.945961 3.428534 2.168757 6 7 8 9 10 6 C 0.000000 7 H 1.089217 0.000000 8 C 1.396685 2.156674 0.000000 9 H 2.157197 2.482211 1.088404 0.000000 10 C 2.422426 3.408395 1.399546 2.159948 0.000000 11 H 3.408268 4.305684 2.159710 2.485972 1.089337 12 C 2.803710 3.892885 2.424826 3.409650 1.396232 13 H 3.891852 4.980985 3.410215 4.306799 2.157167 14 C 2.520664 2.734824 3.801006 4.675499 4.297464 15 C 3.776119 4.646854 4.284863 5.373034 3.795048 16 H 2.673235 2.442558 4.055863 4.743750 4.839342 17 H 3.180601 3.366192 4.409217 5.281288 4.836411 18 H 4.189964 4.957088 4.832753 5.904301 4.455085 19 H 4.593344 5.550388 4.839070 5.908616 4.050037 11 12 13 14 15 11 H 0.000000 12 C 2.156151 0.000000 13 H 2.482216 1.088213 0.000000 14 C 5.386446 3.799897 4.672405 0.000000 15 C 4.674576 2.522272 2.747895 2.850289 0.000000 16 H 5.906795 4.598610 5.552042 1.109112 3.919565 17 H 5.910359 4.246830 5.039345 1.109217 3.033204 18 H 5.352974 3.246281 3.478410 2.904346 1.103940 19 H 4.739594 2.661177 2.427269 3.945085 1.102949 16 17 18 19 16 H 0.000000 17 H 1.808903 0.000000 18 H 4.008188 2.666345 0.000000 19 H 5.000397 4.113424 1.767363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102839 0.8169105 0.6796825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4542193090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762604654065E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000350564 0.000135308 0.001015917 2 16 -0.000550610 -0.000015828 0.000383049 3 8 -0.000626194 0.000805935 -0.000376708 4 6 -0.000051526 -0.000251793 -0.000487221 5 6 0.000105170 -0.000202539 -0.000299309 6 6 0.000090011 -0.000213453 -0.000290153 7 1 -0.000000978 -0.000031460 -0.000041779 8 6 0.000307421 0.000083746 0.000304332 9 1 0.000026635 0.000017850 0.000049132 10 6 0.000493500 0.000173858 0.000605981 11 1 0.000038770 0.000053066 0.000097628 12 6 0.000337319 0.000066355 0.000232486 13 1 0.000035173 0.000016465 0.000035885 14 6 -0.000014264 -0.000093893 -0.000613098 15 6 0.000104396 -0.000357944 -0.000320804 16 1 -0.000044737 -0.000113861 -0.000061986 17 1 0.000065082 0.000016213 -0.000161630 18 1 0.000021901 -0.000058239 -0.000017297 19 1 0.000013495 -0.000029785 -0.000054424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015917 RMS 0.000299257 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034148401 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.29500 # 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 8 0 -1.657914 1.330666 -0.188391 2 16 0 -2.051392 -0.290842 -0.020655 3 8 0 -1.724893 -1.087820 -1.197053 4 6 0 0.734571 0.843112 0.102088 5 6 0 0.523836 -0.429940 0.670133 6 6 0 1.955648 1.135517 -0.518090 7 1 0 2.121596 2.116645 -0.961163 8 6 0 2.957618 0.164854 -0.584617 9 1 0 3.902456 0.391696 -1.074966 10 6 0 2.742434 -1.103628 -0.033841 11 1 0 3.519893 -1.863648 -0.101251 12 6 0 1.532121 -1.401960 0.594987 13 1 0 1.366259 -2.392665 1.013591 14 6 0 -0.364192 1.861938 0.142834 15 6 0 -0.804224 -0.728691 1.263131 16 1 0 -0.227172 2.674551 -0.599656 17 1 0 -0.470094 2.304549 1.154609 18 1 0 -0.997182 -0.134236 2.173359 19 1 0 -0.919462 -1.787052 1.551716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.676976 0.000000 3 O 2.621252 1.457974 0.000000 4 C 2.458875 3.010400 3.386034 0.000000 5 C 2.932035 2.669895 2.995993 1.409874 0.000000 6 C 3.633815 4.282326 4.353229 1.400411 2.431586 7 H 3.936957 4.908603 5.011958 2.162459 3.420388 8 C 4.776949 5.061215 4.885712 2.423538 2.802048 9 H 5.708361 6.084878 5.819874 3.409506 3.890441 10 C 5.031176 4.862260 4.616311 2.799962 2.423141 11 H 6.084481 5.789597 5.413914 3.889205 3.409825 12 C 4.272850 3.801995 3.730715 2.432979 1.402537 13 H 4.945056 4.143388 4.018058 3.420544 2.163315 14 C 1.437246 2.740043 3.513955 1.498982 2.513830 15 C 2.660198 1.842619 2.651247 2.487262 1.484804 16 H 2.005538 3.529387 4.093346 2.184391 3.437185 17 H 2.040346 3.258497 4.314279 2.166753 2.949583 18 H 2.856636 2.439176 3.577508 2.871296 2.158848 19 H 3.646019 2.447910 2.948453 3.428558 2.168421 6 7 8 9 10 6 C 0.000000 7 H 1.089249 0.000000 8 C 1.396623 2.156433 0.000000 9 H 2.157184 2.481906 1.088402 0.000000 10 C 2.422251 3.408155 1.399537 2.159996 0.000000 11 H 3.408167 4.305509 2.159772 2.486172 1.089319 12 C 2.803053 3.892257 2.424544 3.409462 1.396168 13 H 3.891208 4.980368 3.409927 4.306627 2.156987 14 C 2.519160 2.731818 3.800487 4.674284 4.298479 15 C 3.776892 4.647993 4.285330 5.373528 3.794931 16 H 2.672075 2.441037 4.054836 4.742486 4.838734 17 H 3.169982 3.350919 4.399138 5.267751 4.832021 18 H 4.192299 4.961700 4.830769 5.902090 4.449290 19 H 4.592577 5.549905 4.837934 5.907393 4.048523 11 12 13 14 15 11 H 0.000000 12 C 2.156186 0.000000 13 H 2.482110 1.088226 0.000000 14 C 5.387549 3.801773 4.674861 0.000000 15 C 4.674147 2.521551 2.746284 2.856580 0.000000 16 H 5.906280 4.597850 5.551420 1.109236 3.922374 17 H 5.905171 4.249736 5.045384 1.109418 3.053516 18 H 5.344968 3.239716 3.468633 2.916919 1.104139 19 H 4.737724 2.659677 2.425049 3.950747 1.103037 16 17 18 19 16 H 0.000000 17 H 1.809243 0.000000 18 H 4.021419 2.695059 0.000000 19 H 5.001356 4.135314 1.767564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162504 0.8137853 0.6775469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3508326699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764197114909E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000259655 0.000121405 0.000902616 2 16 -0.000475360 -0.000010781 0.000324958 3 8 -0.000573458 0.000711768 -0.000321876 4 6 -0.000043791 -0.000220407 -0.000416348 5 6 0.000097643 -0.000180910 -0.000255341 6 6 0.000082241 -0.000189109 -0.000249800 7 1 -0.000000591 -0.000028585 -0.000035899 8 6 0.000259449 0.000078359 0.000262497 9 1 0.000021754 0.000016146 0.000041770 10 6 0.000427084 0.000161131 0.000531750 11 1 0.000030753 0.000049866 0.000085203 12 6 0.000296435 0.000067499 0.000212680 13 1 0.000030827 0.000016398 0.000032338 14 6 -0.000024257 -0.000082273 -0.000550041 15 6 0.000089905 -0.000327140 -0.000290086 16 1 -0.000044634 -0.000111773 -0.000047379 17 1 0.000055158 0.000009032 -0.000158641 18 1 0.000018728 -0.000055312 -0.000017122 19 1 0.000011770 -0.000025313 -0.000051278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902616 RMS 0.000263373 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039638871 at pt 72 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56084 # 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 8 0 -1.663860 1.331620 -0.174826 2 16 0 -2.055202 -0.290723 -0.017830 3 8 0 -1.733846 -1.077133 -1.202759 4 6 0 0.733826 0.838477 0.093339 5 6 0 0.525263 -0.433162 0.664928 6 6 0 1.956701 1.132308 -0.523161 7 1 0 2.120713 2.111882 -0.970453 8 6 0 2.963587 0.166194 -0.579302 9 1 0 3.910090 0.395063 -1.065476 10 6 0 2.751396 -1.100286 -0.022800 11 1 0 3.533124 -1.856670 -0.080774 12 6 0 1.538452 -1.401025 0.599622 13 1 0 1.374646 -2.390434 1.022121 14 6 0 -0.362958 1.859757 0.131119 15 6 0 -0.802372 -0.735700 1.257044 16 1 0 -0.230882 2.661431 -0.624234 17 1 0 -0.455318 2.316838 1.137995 18 1 0 -0.992970 -0.146611 2.171486 19 1 0 -0.916325 -1.795873 1.539783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.676244 0.000000 3 O 2.619854 1.458001 0.000000 4 C 2.462519 3.011001 3.382134 0.000000 5 C 2.934605 2.673060 3.001088 1.409708 0.000000 6 C 3.642736 4.286694 4.354724 1.400654 2.431310 7 H 3.945228 4.911036 5.008134 2.162561 3.420114 8 C 4.789060 5.070727 4.899024 2.424097 2.802278 9 H 5.721828 6.095291 5.834400 3.410003 3.890669 10 C 5.042992 4.874300 4.637913 2.800515 2.423570 11 H 6.097760 5.803924 5.441277 3.889756 3.410231 12 C 4.280412 3.811610 3.749856 2.432924 1.402704 13 H 4.951656 4.153811 4.041977 3.420403 2.163320 14 C 1.436968 2.740518 3.504837 1.499125 2.516220 15 C 2.658238 1.841980 2.652329 2.488402 1.484839 16 H 2.005939 3.522937 4.070682 2.183743 3.436597 17 H 2.038315 3.270311 4.316572 2.165853 2.957673 18 H 2.853146 2.437664 3.577750 2.875920 2.157975 19 H 3.644161 2.447177 2.950672 3.428556 2.168070 6 7 8 9 10 6 C 0.000000 7 H 1.089282 0.000000 8 C 1.396549 2.156186 0.000000 9 H 2.157166 2.481605 1.088399 0.000000 10 C 2.422061 3.407908 1.399533 2.160050 0.000000 11 H 3.408050 4.305327 2.159833 2.486371 1.089300 12 C 2.802383 3.891617 2.424263 3.409274 1.396096 13 H 3.890552 4.979741 3.409639 4.306452 2.156798 14 C 2.517555 2.728672 3.799837 4.672912 4.299389 15 C 3.777707 4.649182 4.285794 5.374014 3.794758 16 H 2.670946 2.439646 4.053747 4.741178 4.837998 17 H 3.159175 3.335191 4.388997 5.254074 4.827753 18 H 4.194915 4.966648 4.828978 5.900113 4.443497 19 H 4.591760 5.549363 4.836729 5.906086 4.046935 11 12 13 14 15 11 H 0.000000 12 C 2.156215 0.000000 13 H 2.481996 1.088240 0.000000 14 C 5.388523 3.803624 4.677315 0.000000 15 C 4.673634 2.520778 2.744584 2.863073 0.000000 16 H 5.905618 4.596947 5.550635 1.109362 3.925087 17 H 5.900105 4.252937 5.051792 1.109618 3.074509 18 H 5.336900 3.233019 3.458524 2.930106 1.104336 19 H 4.735767 2.658146 2.422813 3.956536 1.103129 16 17 18 19 16 H 0.000000 17 H 1.809577 0.000000 18 H 4.035087 2.725023 0.000000 19 H 5.002036 4.157926 1.767764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221372 0.8107193 0.6754457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2484178608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765596920435E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000180932 0.000110078 0.000798430 2 16 -0.000406306 -0.000009102 0.000274861 3 8 -0.000514589 0.000625299 -0.000270113 4 6 -0.000037393 -0.000190182 -0.000353245 5 6 0.000088990 -0.000160244 -0.000216929 6 6 0.000075923 -0.000165841 -0.000210868 7 1 -0.000000010 -0.000025647 -0.000030214 8 6 0.000217444 0.000072902 0.000226922 9 1 0.000017520 0.000014547 0.000035711 10 6 0.000364816 0.000146402 0.000461141 11 1 0.000023472 0.000046223 0.000073456 12 6 0.000255788 0.000066198 0.000189131 13 1 0.000026398 0.000015876 0.000028353 14 6 -0.000035038 -0.000070265 -0.000493154 15 6 0.000076715 -0.000294698 -0.000258807 16 1 -0.000044881 -0.000110792 -0.000032947 17 1 0.000045849 0.000001755 -0.000157082 18 1 0.000016030 -0.000051865 -0.000017039 19 1 0.000010202 -0.000020643 -0.000047609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798430 RMS 0.000230174 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046854716 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82668 # 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 8 0 -1.669398 1.332477 -0.161148 2 16 0 -2.058942 -0.290586 -0.015037 3 8 0 -1.742949 -1.066463 -1.208360 4 6 0 0.733135 0.833882 0.084817 5 6 0 0.526691 -0.436349 0.659862 6 6 0 1.957791 1.129177 -0.528016 7 1 0 2.119920 2.107217 -0.979411 8 6 0 2.969413 0.167610 -0.574041 9 1 0 3.917483 0.398488 -1.056188 10 6 0 2.760144 -1.096860 -0.011886 11 1 0 3.545982 -1.849599 -0.060637 12 6 0 1.544709 -1.400004 0.604300 13 1 0 1.382938 -2.388100 1.030675 14 6 0 -0.361765 1.857517 0.119054 15 6 0 -0.800568 -0.742892 1.250856 16 1 0 -0.234907 2.647581 -0.649499 17 1 0 -0.440648 2.329630 1.120344 18 1 0 -0.988932 -0.159502 2.169639 19 1 0 -0.913211 -1.804940 1.527388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.675538 0.000000 3 O 2.618583 1.458031 0.000000 4 C 2.466021 3.011659 3.378552 0.000000 5 C 2.936939 2.676235 3.006420 1.409533 0.000000 6 C 3.651359 4.291039 4.356510 1.400909 2.431044 7 H 3.953316 4.913488 5.004640 2.162668 3.419842 8 C 4.800621 5.080037 4.912398 2.424655 2.802530 9 H 5.734691 6.105446 5.848909 3.410504 3.890919 10 C 5.054187 4.886070 4.659434 2.801051 2.424012 11 H 6.110311 5.817883 5.468397 3.890287 3.410646 12 C 4.287522 3.821084 3.769043 2.432851 1.402882 13 H 4.957811 4.164086 4.065854 3.420243 2.163329 14 C 1.436692 2.740937 3.495620 1.499268 2.518660 15 C 2.656271 1.841350 2.653399 2.489599 1.484876 16 H 2.006427 3.516031 4.047301 2.183078 3.435853 17 H 2.036262 3.282301 4.318831 2.165027 2.966215 18 H 2.849842 2.436168 3.577988 2.880765 2.157124 19 H 3.642301 2.446434 2.952648 3.428534 2.167708 6 7 8 9 10 6 C 0.000000 7 H 1.089314 0.000000 8 C 1.396463 2.155931 0.000000 9 H 2.157143 2.481307 1.088397 0.000000 10 C 2.421859 3.407653 1.399534 2.160108 0.000000 11 H 3.407917 4.305135 2.159895 2.486570 1.089281 12 C 2.801701 3.890964 2.423980 3.409084 1.396017 13 H 3.889886 4.979102 3.409350 4.306274 2.156602 14 C 2.515854 2.725387 3.799067 4.671394 4.300210 15 C 3.778567 4.650425 4.286259 5.374496 3.794533 16 H 2.669875 2.438451 4.052606 4.739848 4.837119 17 H 3.148124 3.318876 4.378788 5.240220 4.823676 18 H 4.197763 4.971869 4.827346 5.898324 4.437709 19 H 4.590902 5.548774 4.835465 5.904707 4.045279 11 12 13 14 15 11 H 0.000000 12 C 2.156240 0.000000 13 H 2.481875 1.088255 0.000000 14 C 5.389386 3.805463 4.679776 0.000000 15 C 4.673040 2.519951 2.742788 2.869781 0.000000 16 H 5.904787 4.595866 5.549639 1.109491 3.927675 17 H 5.895242 4.256538 5.058704 1.109817 3.096283 18 H 5.328790 3.226216 3.448137 2.943908 1.104530 19 H 4.733732 2.656584 2.420558 3.962459 1.103225 16 17 18 19 16 H 0.000000 17 H 1.809908 0.000000 18 H 4.049174 2.756341 0.000000 19 H 5.002387 4.181348 1.767961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279559 0.8077263 0.6733836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1477947589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766818064525E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 8 -0.000112281 0.000101583 0.000703662 2 16 -0.000343371 -0.000009747 0.000231345 3 8 -0.000452344 0.000546132 -0.000222233 4 6 -0.000032283 -0.000161244 -0.000297275 5 6 0.000079574 -0.000140557 -0.000183398 6 6 0.000070545 -0.000143853 -0.000174127 7 1 0.000000662 -0.000022682 -0.000024854 8 6 0.000180679 0.000067530 0.000196437 9 1 0.000013828 0.000013049 0.000030707 10 6 0.000307103 0.000130249 0.000394989 11 1 0.000017005 0.000042219 0.000062504 12 6 0.000216595 0.000062981 0.000163603 13 1 0.000022059 0.000014966 0.000024199 14 6 -0.000046573 -0.000057937 -0.000441746 15 6 0.000064778 -0.000261622 -0.000227711 16 1 -0.000045553 -0.000111174 -0.000018258 17 1 0.000037075 -0.000005903 -0.000157264 18 1 0.000013732 -0.000048035 -0.000017003 19 1 0.000008771 -0.000015954 -0.000043578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703662 RMS 0.000199759 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056485479 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09252 # 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 8 0 -1.674561 1.333235 -0.147302 2 16 0 -2.062603 -0.290449 -0.012260 3 8 0 -1.752082 -1.055800 -1.213834 4 6 0 0.732490 0.829345 0.076514 5 6 0 0.528096 -0.439489 0.654914 6 6 0 1.958942 1.126146 -0.532597 7 1 0 2.119278 2.102694 -0.987923 8 6 0 2.975107 0.169102 -0.568781 9 1 0 3.924680 0.401978 -1.046990 10 6 0 2.768635 -1.093389 -0.001155 11 1 0 3.558396 -1.842510 -0.040945 12 6 0 1.550828 -1.398923 0.608938 13 1 0 1.391028 -2.385711 1.039111 14 6 0 -0.360638 1.855218 0.106539 15 6 0 -0.798815 -0.750222 1.244603 16 1 0 -0.239315 2.632859 -0.675650 17 1 0 -0.426071 2.343065 1.101456 18 1 0 -0.985049 -0.172818 2.167822 19 1 0 -0.910120 -1.814186 1.514629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.674862 0.000000 3 O 2.617439 1.458070 0.000000 4 C 2.469391 3.012369 3.375184 0.000000 5 C 2.939012 2.679376 3.011854 1.409349 0.000000 6 C 3.659738 4.295384 4.358518 1.401176 2.430786 7 H 3.961303 4.916013 5.001454 2.162782 3.419571 8 C 4.811680 5.089148 4.925728 2.425213 2.802798 9 H 5.747015 6.115365 5.863325 3.411009 3.891186 10 C 5.064765 4.897520 4.680692 2.801576 2.424464 11 H 6.122132 5.831411 5.495067 3.890804 3.411072 12 C 4.294149 3.830337 3.788066 2.432762 1.403071 13 H 4.963463 4.174096 4.089445 3.420066 2.163340 14 C 1.436417 2.741293 3.486192 1.499415 2.521159 15 C 2.654265 1.840723 2.654432 2.490855 1.484917 16 H 2.007014 3.508589 4.022973 2.182388 3.434915 17 H 2.034178 3.294540 4.321013 2.164282 2.975305 18 H 2.846650 2.434690 3.578211 2.885799 2.156295 19 H 3.640417 2.445687 2.954414 3.428498 2.167340 6 7 8 9 10 6 C 0.000000 7 H 1.089346 0.000000 8 C 1.396365 2.155668 0.000000 9 H 2.157115 2.481008 1.088395 0.000000 10 C 2.421646 3.407392 1.399541 2.160170 0.000000 11 H 3.407770 4.304935 2.159958 2.486769 1.089261 12 C 2.801006 3.890298 2.423695 3.408888 1.395929 13 H 3.889208 4.978453 3.409060 4.306091 2.156397 14 C 2.514060 2.721962 3.798190 4.669742 4.300957 15 C 3.779474 4.651728 4.286725 5.374976 3.794255 16 H 2.668892 2.437529 4.051423 4.738521 4.836076 17 H 3.136768 3.301831 4.368504 5.226153 4.819866 18 H 4.200792 4.977301 4.825841 5.896681 4.431935 19 H 4.590011 5.548149 4.834151 5.903267 4.043560 11 12 13 14 15 11 H 0.000000 12 C 2.156258 0.000000 13 H 2.481748 1.088272 0.000000 14 C 5.390156 3.807301 4.682254 0.000000 15 C 4.672367 2.519068 2.740887 2.876719 0.000000 16 H 5.903760 4.594567 5.548375 1.109624 3.930096 17 H 5.890679 4.260654 5.066266 1.110016 3.118951 18 H 5.320659 3.219335 3.437532 2.958328 1.104722 19 H 4.731622 2.654992 2.418272 3.968523 1.103322 16 17 18 19 16 H 0.000000 17 H 1.810239 0.000000 18 H 4.063653 2.789132 0.000000 19 H 5.002350 4.205680 1.768152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337138 0.8048218 0.6713670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0498531077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767875203508E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000051797 0.000096045 0.000618145 2 16 -0.000286594 -0.000011802 0.000193397 3 8 -0.000389426 0.000474398 -0.000178918 4 6 -0.000028369 -0.000133686 -0.000248006 5 6 0.000069832 -0.000122094 -0.000154143 6 6 0.000065456 -0.000123358 -0.000140315 7 1 0.000001324 -0.000019739 -0.000019948 8 6 0.000148632 0.000062209 0.000170042 9 1 0.000010596 0.000011648 0.000026541 10 6 0.000254529 0.000113453 0.000334075 11 1 0.000011433 0.000037963 0.000052473 12 6 0.000179870 0.000058409 0.000137814 13 1 0.000017973 0.000013753 0.000020119 14 6 -0.000058816 -0.000045443 -0.000395131 15 6 0.000054078 -0.000228951 -0.000197537 16 1 -0.000046689 -0.000113123 -0.000002861 17 1 0.000028736 -0.000014275 -0.000159427 18 1 0.000011773 -0.000043977 -0.000016968 19 1 0.000007459 -0.000011428 -0.000039353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618145 RMS 0.000172329 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069544870 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35835 # 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 8 0 -1.679374 1.333891 -0.133234 2 16 0 -2.066176 -0.290329 -0.009485 3 8 0 -1.761115 -1.045130 -1.219163 4 6 0 0.731883 0.824884 0.068427 5 6 0 0.529454 -0.442566 0.650072 6 6 0 1.960175 1.123240 -0.536846 7 1 0 2.118840 2.098358 -0.995881 8 6 0 2.980675 0.170665 -0.563483 9 1 0 3.931711 0.405535 -1.037790 10 6 0 2.776821 -1.089917 0.009336 11 1 0 3.570296 -1.835485 -0.021811 12 6 0 1.556748 -1.397812 0.613462 13 1 0 1.398820 -2.383317 1.047296 14 6 0 -0.359605 1.852859 0.093476 15 6 0 -0.797119 -0.757647 1.238328 16 1 0 -0.244183 2.617107 -0.702874 17 1 0 -0.411589 2.357272 1.081119 18 1 0 -0.981306 -0.186461 2.166041 19 1 0 -0.907052 -1.823543 1.501614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.674223 0.000000 3 O 2.616423 1.458117 0.000000 4 C 2.472633 3.013122 3.371925 0.000000 5 C 2.940797 2.682440 3.017255 1.409155 0.000000 6 C 3.667913 4.299743 4.360664 1.401454 2.430532 7 H 3.969257 4.918654 4.998542 2.162901 3.419299 8 C 4.822268 5.098052 4.938891 2.425774 2.803079 9 H 5.758849 6.125054 5.877550 3.411520 3.891466 10 C 5.074727 4.908596 4.701498 2.802094 2.424926 11 H 6.133220 5.844439 5.521073 3.891309 3.411505 12 C 4.300260 3.839291 3.806719 2.432662 1.403270 13 H 4.968558 4.183728 4.112514 3.419875 2.163354 14 C 1.436145 2.741576 3.476433 1.499569 2.523728 15 C 2.652186 1.840090 2.655409 2.492171 1.484963 16 H 2.007711 3.500518 3.997451 2.181667 3.433740 17 H 2.032053 3.307093 4.323061 2.163629 2.985039 18 H 2.843490 2.433238 3.578410 2.890989 2.155492 19 H 3.638489 2.444941 2.956007 3.428454 2.166972 6 7 8 9 10 6 C 0.000000 7 H 1.089377 0.000000 8 C 1.396256 2.155395 0.000000 9 H 2.157082 2.480706 1.088393 0.000000 10 C 2.421424 3.407125 1.399552 2.160236 0.000000 11 H 3.407610 4.304724 2.160022 2.486967 1.089239 12 C 2.800298 3.889619 2.423405 3.408687 1.395833 13 H 3.888518 4.977792 3.408768 4.305905 2.156185 14 C 2.512176 2.718393 3.797215 4.667965 4.301649 15 C 3.780429 4.653093 4.287192 5.375457 3.793926 16 H 2.668032 2.436972 4.050212 4.737225 4.834846 17 H 3.125046 3.283907 4.358145 5.211843 4.816409 18 H 4.203953 4.982876 4.824431 5.895144 4.426187 19 H 4.589100 5.547505 4.832795 5.901778 4.041784 11 12 13 14 15 11 H 0.000000 12 C 2.156271 0.000000 13 H 2.481616 1.088289 0.000000 14 C 5.390852 3.809154 4.684765 0.000000 15 C 4.671615 2.518125 2.738876 2.883894 0.000000 16 H 5.902513 4.593002 5.546782 1.109761 3.932298 17 H 5.886516 4.265408 5.074634 1.110214 3.142621 18 H 5.312537 3.212411 3.426772 2.973359 1.104912 19 H 4.729440 2.653369 2.415946 3.974730 1.103421 16 17 18 19 16 H 0.000000 17 H 1.810573 0.000000 18 H 4.078482 2.823510 0.000000 19 H 5.001853 4.231018 1.768337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394136 0.8020225 0.6694047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9555743213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768783946272E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 8 0.000002095 0.000093495 0.000541493 2 16 -0.000236173 -0.000014434 0.000160362 3 8 -0.000328451 0.000410411 -0.000140792 4 6 -0.000025637 -0.000107705 -0.000205093 5 6 0.000060163 -0.000105049 -0.000128716 6 6 0.000060246 -0.000104659 -0.000110179 7 1 0.000001882 -0.000016890 -0.000015614 8 6 0.000120896 0.000057031 0.000146936 9 1 0.000007761 0.000010336 0.000023028 10 6 0.000207636 0.000096788 0.000279218 11 1 0.000006830 0.000033583 0.000043483 12 6 0.000146629 0.000053008 0.000113300 13 1 0.000014283 0.000012343 0.000016323 14 6 -0.000071600 -0.000032998 -0.000352670 15 6 0.000044626 -0.000197739 -0.000169023 16 1 -0.000048282 -0.000116758 0.000013652 17 1 0.000020728 -0.000023672 -0.000163712 18 1 0.000010103 -0.000039856 -0.000016892 19 1 0.000006265 -0.000007238 -0.000035106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541493 RMS 0.000148178 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087280533 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62418 # 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 8 0 -1.683853 1.334448 -0.118897 2 16 0 -2.069646 -0.290242 -0.006704 3 8 0 -1.769918 -1.034434 -1.224335 4 6 0 0.731303 0.820517 0.060561 5 6 0 0.530744 -0.445566 0.645335 6 6 0 1.961496 1.120483 -0.540712 7 1 0 2.118641 2.094252 -1.003192 8 6 0 2.986110 0.172294 -0.558120 9 1 0 3.938586 0.409156 -1.028526 10 6 0 2.784659 -1.086487 0.019529 11 1 0 3.581612 -1.828602 -0.003346 12 6 0 1.562415 -1.396696 0.617814 13 1 0 1.406231 -2.380962 1.055126 14 6 0 -0.358701 1.850428 0.079780 15 6 0 -0.795487 -0.765121 1.232073 16 1 0 -0.249593 2.600161 -0.731320 17 1 0 -0.397223 2.372355 1.059128 18 1 0 -0.977696 -0.200329 2.164305 19 1 0 -0.904013 -1.832944 1.488454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.673632 0.000000 3 O 2.615532 1.458178 0.000000 4 C 2.475745 3.013905 3.368666 0.000000 5 C 2.942268 2.685388 3.022496 1.408953 0.000000 6 C 3.675905 4.304116 4.362850 1.401743 2.430280 7 H 3.977215 4.921437 4.995846 2.163025 3.419024 8 C 4.832398 5.106727 4.951751 2.426337 2.803368 9 H 5.770218 6.134503 5.891461 3.412036 3.891753 10 C 5.084062 4.919244 4.721661 2.802609 2.425395 11 H 6.143563 5.856900 5.546205 3.891808 3.411945 12 C 4.305828 3.847874 3.824813 2.432552 1.403478 13 H 4.973050 4.192888 4.134852 3.419671 2.163369 14 C 1.435875 2.741766 3.466220 1.499732 2.526371 15 C 2.650001 1.839446 2.656311 2.493547 1.485014 16 H 2.008531 3.491718 3.970484 2.180910 3.432281 17 H 2.029879 3.320003 4.324894 2.163079 2.995501 18 H 2.840284 2.431814 3.578579 2.896298 2.154717 19 H 3.636496 2.444203 2.957471 3.428410 2.166610 6 7 8 9 10 6 C 0.000000 7 H 1.089408 0.000000 8 C 1.396137 2.155113 0.000000 9 H 2.157043 2.480401 1.088392 0.000000 10 C 2.421194 3.406851 1.399567 2.160304 0.000000 11 H 3.407438 4.304504 2.160088 2.487164 1.089216 12 C 2.799578 3.888928 2.423109 3.408478 1.395727 13 H 3.887819 4.977122 3.408474 4.305716 2.155966 14 C 2.510208 2.714683 3.796157 4.666078 4.302303 15 C 3.781431 4.654521 4.287658 5.375936 3.793545 16 H 2.667338 2.436881 4.048989 4.735998 4.833408 17 H 3.112913 3.264977 4.347723 5.197277 4.813390 18 H 4.207198 4.988531 4.823091 5.893681 4.420481 19 H 4.588179 5.546856 4.831408 5.900252 4.039956 11 12 13 14 15 11 H 0.000000 12 C 2.156279 0.000000 13 H 2.481481 1.088308 0.000000 14 C 5.391497 3.811034 4.687318 0.000000 15 C 4.670787 2.517123 2.736753 2.891307 0.000000 16 H 5.901018 4.591122 5.544793 1.109905 3.934213 17 H 5.882858 4.270912 5.083944 1.110411 3.167377 18 H 5.304458 3.205479 3.415926 2.988980 1.105100 19 H 4.727190 2.651716 2.413571 3.981075 1.103520 16 17 18 19 16 H 0.000000 17 H 1.810910 0.000000 18 H 4.093596 2.859558 0.000000 19 H 5.000809 4.257429 1.768512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450535 0.7993455 0.6675080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8660098244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769560980273E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000050616 0.000093884 0.000473307 2 16 -0.000192444 -0.000016999 0.000131909 3 8 -0.000271864 0.000354496 -0.000108351 4 6 -0.000024019 -0.000083573 -0.000168332 5 6 0.000050929 -0.000089644 -0.000106801 6 6 0.000054642 -0.000088002 -0.000084309 7 1 0.000002269 -0.000014225 -0.000011928 8 6 0.000097202 0.000052021 0.000126562 9 1 0.000005313 0.000009115 0.000020030 10 6 0.000166967 0.000081052 0.000231153 11 1 0.000003234 0.000029250 0.000035648 12 6 0.000117666 0.000047300 0.000091305 13 1 0.000011104 0.000010847 0.000012984 14 6 -0.000084660 -0.000020808 -0.000313987 15 6 0.000036464 -0.000168986 -0.000142913 16 1 -0.000050261 -0.000122017 0.000031541 17 1 0.000012968 -0.000034339 -0.000170055 18 1 0.000008686 -0.000035835 -0.000016740 19 1 0.000005190 -0.000003537 -0.000031024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473307 RMS 0.000127658 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111022304 at pt 142 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 10.89001 # 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 8 0 -1.688003 1.334908 -0.104262 2 16 0 -2.073000 -0.290202 -0.003913 3 8 0 -1.778369 -1.023692 -1.229347 4 6 0 0.730739 0.816259 0.052928 5 6 0 0.531950 -0.448476 0.640710 6 6 0 1.962900 1.117890 -0.544163 7 1 0 2.118689 2.090410 -1.009791 8 6 0 2.991394 0.173980 -0.552685 9 1 0 3.945296 0.412831 -1.019176 10 6 0 2.792108 -1.083134 0.029375 11 1 0 3.592293 -1.821931 0.014355 12 6 0 1.567790 -1.395597 0.621953 13 1 0 1.413204 -2.378682 1.062528 14 6 0 -0.357963 1.847906 0.065401 15 6 0 -0.793928 -0.772600 1.225886 16 1 0 -0.255624 2.581875 -0.761057 17 1 0 -0.383016 2.388359 1.035313 18 1 0 -0.974220 -0.214326 2.162625 19 1 0 -0.901015 -1.842327 1.475258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.673103 0.000000 3 O 2.614761 1.458253 0.000000 4 C 2.478713 3.014704 3.365304 0.000000 5 C 2.943404 2.688188 3.027467 1.408744 0.000000 6 C 3.683708 4.308490 4.364968 1.402041 2.430030 7 H 3.985182 4.924364 4.993285 2.163155 3.418748 8 C 4.842065 5.115145 4.964164 2.426902 2.803660 9 H 5.781121 6.143688 5.904923 3.412556 3.892044 10 C 5.092758 4.929414 4.741009 2.803122 2.425869 11 H 6.153147 5.868737 5.570277 3.892303 3.412389 12 C 4.310827 3.856029 3.842187 2.432437 1.403693 13 H 4.976910 4.201508 4.156299 3.419459 2.163385 14 C 1.435604 2.741835 3.455431 1.499908 2.529090 15 C 2.647688 1.838788 2.657129 2.494978 1.485072 16 H 2.009482 3.482090 3.941848 2.180111 3.430488 17 H 2.027654 3.333276 4.326406 2.162644 3.006743 18 H 2.836969 2.430425 3.578715 2.901692 2.153973 19 H 3.634427 2.443479 2.958851 3.428371 2.166260 6 7 8 9 10 6 C 0.000000 7 H 1.089438 0.000000 8 C 1.396009 2.154824 0.000000 9 H 2.156998 2.480091 1.088390 0.000000 10 C 2.420959 3.406574 1.399588 2.160374 0.000000 11 H 3.407258 4.304276 2.160156 2.487360 1.089193 12 C 2.798849 3.888228 2.422807 3.408262 1.395613 13 H 3.887112 4.976444 3.408178 4.305522 2.155742 14 C 2.508166 2.710840 3.795031 4.664096 4.302935 15 C 3.782477 4.656009 4.288123 5.376412 3.793116 16 H 2.666860 2.437369 4.047778 4.734882 4.831744 17 H 3.100348 3.244958 4.337264 5.182463 4.810883 18 H 4.210484 4.994209 4.821803 5.892268 4.414840 19 H 4.587261 5.546216 4.830000 5.898701 4.038082 11 12 13 14 15 11 H 0.000000 12 C 2.156281 0.000000 13 H 2.481343 1.088329 0.000000 14 C 5.392108 3.812950 4.689919 0.000000 15 C 4.669886 2.516063 2.734524 2.898939 0.000000 16 H 5.899257 4.588882 5.542344 1.110053 3.935762 17 H 5.879794 4.277246 5.094294 1.110606 3.193248 18 H 5.296460 3.198575 3.405062 3.005150 1.105285 19 H 4.724877 2.650037 2.411148 3.987534 1.103617 16 17 18 19 16 H 0.000000 17 H 1.811250 0.000000 18 H 4.108898 2.897296 0.000000 19 H 4.999120 4.284925 1.768677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506272 0.7968067 0.6656896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7821943474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770223971936E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000094378 0.000096811 0.000413234 2 16 -0.000155525 -0.000019118 0.000107633 3 8 -0.000221892 0.000307049 -0.000081504 4 6 -0.000023395 -0.000061573 -0.000137612 5 6 0.000042469 -0.000076117 -0.000088211 6 6 0.000048612 -0.000073582 -0.000063024 7 1 0.000002456 -0.000011832 -0.000008928 8 6 0.000077403 0.000047226 0.000108672 9 1 0.000003255 0.000007992 0.000017449 10 6 0.000132917 0.000066995 0.000190396 11 1 0.000000624 0.000025147 0.000029044 12 6 0.000093456 0.000041760 0.000072711 13 1 0.000008500 0.000009380 0.000010210 14 6 -0.000097532 -0.000009143 -0.000279002 15 6 0.000029596 -0.000143546 -0.000119933 16 1 -0.000052471 -0.000128597 0.000050786 17 1 0.000005416 -0.000046342 -0.000178118 18 1 0.000007487 -0.000032076 -0.000016497 19 1 0.000004245 -0.000000432 -0.000027307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413234 RMS 0.000111094 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141690074 at pt 188 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15582 # 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 8 0 -1.691811 1.335277 -0.089329 2 16 0 -2.076227 -0.290212 -0.001113 3 8 0 -1.786373 -1.012880 -1.234201 4 6 0 0.730180 0.812123 0.045542 5 6 0 0.533059 -0.451288 0.636213 6 6 0 1.964370 1.115474 -0.547188 7 1 0 2.118970 2.086852 -1.015656 8 6 0 2.996507 0.175711 -0.547191 9 1 0 3.951819 0.416544 -1.009758 10 6 0 2.799146 -1.079887 0.038841 11 1 0 3.602311 -1.815520 0.031231 12 6 0 1.572850 -1.394527 0.625865 13 1 0 1.419718 -2.376497 1.069479 14 6 0 -0.357428 1.845265 0.050329 15 6 0 -0.792449 -0.780052 1.219803 16 1 0 -0.262339 2.562137 -0.792053 17 1 0 -0.369037 2.405250 1.009574 18 1 0 -0.970880 -0.228373 2.161012 19 1 0 -0.898069 -1.851643 1.462113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.672655 0.000000 3 O 2.614100 1.458345 0.000000 4 C 2.481516 3.015501 3.361759 0.000000 5 C 2.944193 2.690819 3.032095 1.408530 0.000000 6 C 3.691289 4.312839 4.366916 1.402347 2.429781 7 H 3.993119 4.927414 4.990772 2.163287 3.418470 8 C 4.851243 5.123273 4.976010 2.427466 2.803953 9 H 5.791530 6.152578 5.917811 3.413077 3.892335 10 C 5.100798 4.939073 4.759423 2.803634 2.426343 11 H 6.161963 5.879915 5.593162 3.892794 3.412834 12 C 4.315246 3.863726 3.858741 2.432319 1.403914 13 H 4.980132 4.209558 4.176770 3.419241 2.163403 14 C 1.435330 2.741748 3.443966 1.500099 2.531873 15 C 2.645240 1.838114 2.657861 2.496460 1.485138 16 H 2.010572 3.471553 3.911384 2.179268 3.428314 17 H 2.025380 3.346865 4.327468 2.162334 3.018771 18 H 2.833510 2.429074 3.578820 2.907138 2.153262 19 H 3.632280 2.442776 2.960188 3.428340 2.165925 6 7 8 9 10 6 C 0.000000 7 H 1.089467 0.000000 8 C 1.395873 2.154528 0.000000 9 H 2.156949 2.479779 1.088388 0.000000 10 C 2.420721 3.406294 1.399611 2.160445 0.000000 11 H 3.407073 4.304042 2.160225 2.487554 1.089168 12 C 2.798116 3.887524 2.422501 3.408040 1.395492 13 H 3.886402 4.975764 3.407881 4.305327 2.155512 14 C 2.506066 2.706886 3.793853 4.662042 4.303557 15 C 3.783561 4.657550 4.288583 5.376882 3.792641 16 H 2.666651 2.438550 4.046611 4.733930 4.829846 17 H 3.087364 3.223834 4.326805 5.167441 4.808937 18 H 4.213783 4.999866 4.820561 5.890897 4.409283 19 H 4.586353 5.545593 4.828580 5.897137 4.036174 11 12 13 14 15 11 H 0.000000 12 C 2.156278 0.000000 13 H 2.481202 1.088350 0.000000 14 C 5.392702 3.814901 4.692567 0.000000 15 C 4.668920 2.514952 2.732200 2.906751 0.000000 16 H 5.897219 4.586241 5.539380 1.110205 3.936853 17 H 5.877384 4.284444 5.105716 1.110796 3.220189 18 H 5.288579 3.191732 3.394236 3.021801 1.105469 19 H 4.722514 2.648340 2.408686 3.994065 1.103711 16 17 18 19 16 H 0.000000 17 H 1.811590 0.000000 18 H 4.124267 2.936664 0.000000 19 H 4.996686 4.313444 1.768832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561282 0.7944172 0.6639611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7050025552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770791214059E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 8 0.000133360 0.000101641 0.000360965 2 16 -0.000125594 -0.000020386 0.000087553 3 8 -0.000180147 0.000268026 -0.000060195 4 6 -0.000023699 -0.000042056 -0.000112724 5 6 0.000035048 -0.000064575 -0.000072918 6 6 0.000042555 -0.000061542 -0.000046348 7 1 0.000002451 -0.000009777 -0.000006602 8 6 0.000061373 0.000042934 0.000093271 9 1 0.000001601 0.000006986 0.000015251 10 6 0.000105500 0.000055112 0.000157214 11 1 -0.000001089 0.000021450 0.000023688 12 6 0.000074269 0.000036713 0.000057892 13 1 0.000006479 0.000008053 0.000008024 14 6 -0.000109544 0.000001608 -0.000247935 15 6 0.000024038 -0.000122121 -0.000100587 16 1 -0.000054669 -0.000135916 0.000070968 17 1 -0.000001893 -0.000059457 -0.000187250 18 1 0.000006516 -0.000028739 -0.000016216 19 1 0.000003445 0.000002046 -0.000024049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360965 RMS 0.000098642 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179021068 at pt 186 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42164 # 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 8 0 -1.695254 1.335564 -0.074135 2 16 0 -2.079325 -0.290272 0.001696 3 8 0 -1.793893 -1.001981 -1.238905 4 6 0 0.729620 0.808112 0.038415 5 6 0 0.534072 -0.454003 0.631858 6 6 0 1.965882 1.113238 -0.549801 7 1 0 2.119443 2.083583 -1.020809 8 6 0 3.001430 0.177482 -0.541662 9 1 0 3.958128 0.420283 -1.000312 10 6 0 2.805773 -1.076752 0.047919 11 1 0 3.611678 -1.809383 0.047270 12 6 0 1.577601 -1.393493 0.629562 13 1 0 1.425787 -2.374414 1.075997 14 6 0 -0.357124 1.842467 0.034603 15 6 0 -0.791053 -0.787454 1.213845 16 1 0 -0.269777 2.540894 -0.824155 17 1 0 -0.355372 2.422897 0.981900 18 1 0 -0.967678 -0.242420 2.159471 19 1 0 -0.895186 -1.860862 1.449069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.672306 0.000000 3 O 2.613529 1.458455 0.000000 4 C 2.484127 3.016284 3.357990 0.000000 5 C 2.944634 2.693280 3.036356 1.408313 0.000000 6 C 3.698594 4.317138 4.368629 1.402655 2.429534 7 H 4.000954 4.930553 4.988232 2.163421 3.418194 8 C 4.859894 5.131092 4.987224 2.428024 2.804242 9 H 5.801403 6.161149 5.930051 3.413595 3.892623 10 C 5.108171 4.948219 4.776864 2.804142 2.426814 11 H 6.170005 5.890441 5.614833 3.893279 3.413277 12 C 4.319088 3.870971 3.874458 2.432199 1.404137 13 H 4.982734 4.217058 4.196270 3.419019 2.163422 14 C 1.435049 2.741466 3.431764 1.500306 2.534702 15 C 2.642665 1.837428 2.658514 2.497982 1.485213 16 H 2.011799 3.460058 3.879035 2.178384 3.425719 17 H 2.023063 3.360670 4.327944 2.162153 3.031533 18 H 2.829911 2.427765 3.578900 2.912613 2.152584 19 H 3.630069 2.442095 2.961512 3.428317 2.165609 6 7 8 9 10 6 C 0.000000 7 H 1.089495 0.000000 8 C 1.395731 2.154230 0.000000 9 H 2.156895 2.479466 1.088386 0.000000 10 C 2.420483 3.406016 1.399638 2.160515 0.000000 11 H 3.406884 4.303806 2.160296 2.487744 1.089144 12 C 2.797384 3.886821 2.422193 3.407813 1.395364 13 H 3.885696 4.975087 3.407585 4.305130 2.155280 14 C 2.503928 2.702853 3.792643 4.659942 4.304176 15 C 3.784675 4.659133 4.289036 5.377346 3.792128 16 H 2.666766 2.440528 4.045530 4.733202 4.827720 17 H 3.074009 3.201669 4.316393 5.152273 4.807567 18 H 4.217076 5.005475 4.819362 5.889564 4.403827 19 H 4.585461 5.544991 4.827159 5.895570 4.034246 11 12 13 14 15 11 H 0.000000 12 C 2.156270 0.000000 13 H 2.481060 1.088373 0.000000 14 C 5.393289 3.816880 4.695248 0.000000 15 C 4.667899 2.513800 2.729803 2.914685 0.000000 16 H 5.894912 4.583176 5.535862 1.110358 3.937394 17 H 5.875647 4.292477 5.118161 1.110979 3.248072 18 H 5.280840 3.184970 3.383488 3.038847 1.105652 19 H 4.720118 2.646639 2.406207 4.000608 1.103802 16 17 18 19 16 H 0.000000 17 H 1.811928 0.000000 18 H 4.139556 2.977500 0.000000 19 H 4.993409 4.342837 1.768977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615534 0.7921796 0.6623298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6349380572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771281050951E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 8 0.000167176 0.000107447 0.000316278 2 16 -0.000102413 -0.000020851 0.000071625 3 8 -0.000147520 0.000237256 -0.000043769 4 6 -0.000024559 -0.000025244 -0.000093523 5 6 0.000028886 -0.000055258 -0.000060800 6 6 0.000036757 -0.000051767 -0.000033789 7 1 0.000002309 -0.000008098 -0.000004867 8 6 0.000049019 0.000039186 0.000080589 9 1 0.000000362 0.000006131 0.000013430 10 6 0.000084538 0.000045777 0.000131327 11 1 -0.000002070 0.000018306 0.000019532 12 6 0.000059711 0.000032444 0.000046756 13 1 0.000004998 0.000006932 0.000006393 14 6 -0.000120042 0.000011080 -0.000221405 15 6 0.000019719 -0.000105026 -0.000085183 16 1 -0.000056567 -0.000143134 0.000091233 17 1 -0.000008864 -0.000073168 -0.000196486 18 1 0.000005758 -0.000025945 -0.000015951 19 1 0.000002803 0.000003932 -0.000021388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316278 RMS 0.000090115 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.220908149 at pt 276 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68746 # 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 8 0 -1.698296 1.335780 -0.058753 2 16 0 -2.082302 -0.290371 0.004512 3 8 0 -1.800961 -0.990984 -1.243466 4 6 0 0.729059 0.804220 0.031549 5 6 0 0.534999 -0.456629 0.627650 6 6 0 1.967411 1.111178 -0.552029 7 1 0 2.120062 2.080595 -1.025304 8 6 0 3.006158 0.179290 -0.536118 9 1 0 3.964211 0.424047 -0.990882 10 6 0 2.812019 -1.073719 0.056627 11 1 0 3.620450 -1.803502 0.062516 12 6 0 1.582070 -1.392493 0.633070 13 1 0 1.431464 -2.372427 1.082128 14 6 0 -0.357070 1.839467 0.018302 15 6 0 -0.789738 -0.794802 1.208012 16 1 0 -0.277940 2.518155 -0.857113 17 1 0 -0.342116 2.441093 0.952367 18 1 0 -0.964605 -0.256456 2.157997 19 1 0 -0.892373 -1.869977 1.436127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.672073 0.000000 3 O 2.613028 1.458582 0.000000 4 C 2.486516 3.017053 3.354015 0.000000 5 C 2.944738 2.695589 3.040282 1.408096 0.000000 6 C 3.705560 4.321372 4.370103 1.402963 2.429294 7 H 4.008594 4.933747 4.985640 2.163553 3.417921 8 C 4.867981 5.138608 4.997827 2.428573 2.804528 9 H 5.810689 6.169402 5.941659 3.414104 3.892908 10 C 5.114874 4.956886 4.793398 2.804640 2.427280 11 H 6.177286 5.900365 5.635377 3.893754 3.413715 12 C 4.322371 3.877806 3.889408 2.432078 1.404361 13 H 4.984757 4.224069 4.214895 3.418797 2.163442 14 C 1.434756 2.740953 3.418820 1.500529 2.537547 15 C 2.639991 1.836732 2.659098 2.499535 1.485297 16 H 2.013156 3.447598 3.844855 2.177462 3.422678 17 H 2.020719 3.374547 4.327708 2.162100 3.044924 18 H 2.826217 2.426498 3.578963 2.918101 2.151939 19 H 3.627816 2.441435 2.962832 3.428295 2.165312 6 7 8 9 10 6 C 0.000000 7 H 1.089523 0.000000 8 C 1.395587 2.153933 0.000000 9 H 2.156838 2.479157 1.088385 0.000000 10 C 2.420248 3.405742 1.399668 2.160585 0.000000 11 H 3.406694 4.303572 2.160367 2.487930 1.089119 12 C 2.796662 3.886126 2.421886 3.407585 1.395234 13 H 3.884999 4.974419 3.407293 4.304933 2.155047 14 C 2.501779 2.698785 3.791421 4.657825 4.304793 15 C 3.785812 4.660744 4.289484 5.377802 3.791587 16 H 2.667258 2.443391 4.044580 4.732761 4.825383 17 H 3.060359 3.178594 4.306075 5.137036 4.806747 18 H 4.220354 5.011026 4.818204 5.888272 4.398473 19 H 4.584585 5.544404 4.825743 5.894008 4.032315 11 12 13 14 15 11 H 0.000000 12 C 2.156259 0.000000 13 H 2.480916 1.088396 0.000000 14 C 5.393871 3.818870 4.697939 0.000000 15 C 4.666840 2.512621 2.727358 2.922666 0.000000 16 H 5.892358 4.579677 5.531772 1.110509 3.937303 17 H 5.874551 4.301258 5.131510 1.111150 3.276695 18 H 5.273246 3.178291 3.372829 3.056188 1.105833 19 H 4.717711 2.644950 2.403745 4.007087 1.103889 16 17 18 19 16 H 0.000000 17 H 1.812257 0.000000 18 H 4.154619 3.019571 0.000000 19 H 4.989205 4.372885 1.769114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669088 0.7900861 0.6607946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5719745325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771711195307E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000195295 0.000113233 0.000278959 2 16 -0.000085455 -0.000020630 0.000059847 3 8 -0.000123991 0.000214203 -0.000031463 4 6 -0.000025686 -0.000011344 -0.000079586 5 6 0.000024016 -0.000048122 -0.000051721 6 6 0.000031705 -0.000044069 -0.000024606 7 1 0.000002097 -0.000006777 -0.000003613 8 6 0.000040084 0.000036243 0.000070828 9 1 -0.000000485 0.000005457 0.000012009 10 6 0.000069340 0.000038940 0.000112152 11 1 -0.000002512 0.000015784 0.000016462 12 6 0.000049280 0.000029037 0.000038782 13 1 0.000003976 0.000006037 0.000005229 14 6 -0.000128462 0.000018882 -0.000200109 15 6 0.000016522 -0.000092272 -0.000073695 16 1 -0.000057907 -0.000149399 0.000110510 17 1 -0.000015352 -0.000086759 -0.000204814 18 1 0.000005210 -0.000023778 -0.000015793 19 1 0.000002324 0.000005334 -0.000019377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278959 RMS 0.000084916 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263395271 at pt 272 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95328 # 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 8 0 -1.700900 1.335935 -0.043285 2 16 0 -2.085178 -0.290488 0.007344 3 8 0 -1.807682 -0.979897 -1.247882 4 6 0 0.728505 0.800437 0.024934 5 6 0 0.535857 -0.459185 0.623574 6 6 0 1.968949 1.109293 -0.553909 7 1 0 2.120788 2.077880 -1.029200 8 6 0 3.010709 0.181150 -0.530567 9 1 0 3.970078 0.427853 -0.981482 10 6 0 2.817936 -1.070763 0.065006 11 1 0 3.628711 -1.797829 0.077056 12 6 0 1.586304 -1.391520 0.636414 13 1 0 1.436819 -2.370527 1.087921 14 6 0 -0.357269 1.836222 0.001527 15 6 0 -0.788492 -0.802104 1.202277 16 1 0 -0.286801 2.493981 -0.890629 17 1 0 -0.329354 2.459582 0.921118 18 1 0 -0.961639 -0.270507 2.156577 19 1 0 -0.889632 -1.879001 1.423240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.671971 0.000000 3 O 2.612572 1.458725 0.000000 4 C 2.488658 3.017820 3.349909 0.000000 5 C 2.944527 2.697781 3.043955 1.407882 0.000000 6 C 3.712128 4.325545 4.371413 1.403265 2.429063 7 H 4.015945 4.936977 4.983041 2.163680 3.417656 8 C 4.875472 5.145858 5.007939 2.429105 2.804811 9 H 5.819348 6.177371 5.952750 3.414599 3.893189 10 C 5.120918 4.965146 4.809185 2.805123 2.427738 11 H 6.183826 5.909777 5.654983 3.894213 3.414146 12 C 4.325126 3.884299 3.903734 2.431955 1.404583 13 H 4.986257 4.230682 4.232801 3.418576 2.163464 14 C 1.434447 2.740183 3.405179 1.500768 2.540376 15 C 2.637257 1.836031 2.659630 2.501111 1.485392 16 H 2.014631 3.434208 3.809008 2.176509 3.419177 17 H 2.018364 3.388331 4.326664 2.162169 3.058811 18 H 2.822509 2.425272 3.579017 2.923595 2.151323 19 H 3.625557 2.440792 2.964134 3.428267 2.165031 6 7 8 9 10 6 C 0.000000 7 H 1.089549 0.000000 8 C 1.395442 2.153643 0.000000 9 H 2.156779 2.478858 1.088383 0.000000 10 C 2.420016 3.405474 1.399698 2.160653 0.000000 11 H 3.406506 4.303342 2.160437 2.488111 1.089094 12 C 2.795953 3.885445 2.421583 3.407358 1.395102 13 H 3.884316 4.973765 3.407005 4.304737 2.154814 14 C 2.499645 2.694729 3.790206 4.655721 4.305406 15 C 3.786966 4.662372 4.289926 5.378251 3.791027 16 H 2.668173 2.447208 4.043810 4.732669 4.822865 17 H 3.046503 3.154779 4.295888 5.121808 4.806422 18 H 4.223615 5.016518 4.817082 5.887015 4.393206 19 H 4.583722 5.543826 4.824339 5.892457 4.030398 11 12 13 14 15 11 H 0.000000 12 C 2.156245 0.000000 13 H 2.480770 1.088420 0.000000 14 C 5.394448 3.820848 4.700610 0.000000 15 C 4.665755 2.511427 2.724892 2.930618 0.000000 16 H 5.889591 4.575752 5.527111 1.110655 3.936512 17 H 5.874033 4.310660 5.145594 1.111307 3.305821 18 H 5.265779 3.171684 3.362248 3.073729 1.106013 19 H 4.715318 2.643292 2.401335 4.013423 1.103975 16 17 18 19 16 H 0.000000 17 H 1.812573 0.000000 18 H 4.169324 3.062601 0.000000 19 H 4.984011 4.403333 1.769244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722106 0.7881185 0.6593456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5155315687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\endo\shenjy3_ex3_endo_irc.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772098076569E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 8 0.000217495 0.000118176 0.000248725 2 16 -0.000073917 -0.000019882 0.000052130 3 8 -0.000108743 0.000198085 -0.000022496 4 6 -0.000026788 -0.000000375 -0.000070324 5 6 0.000020360 -0.000042998 -0.000045409 6 6 0.000027708 -0.000038151 -0.000017933 7 1 0.000001877 -0.000005763 -0.000002718 8 6 0.000034173 0.000034297 0.000064034 9 1 -0.000001008 0.000004979 0.000011006 10 6 0.000058966 0.000034322 0.000098819 11 1 -0.000002598 0.000013873 0.000014319 12 6 0.000042313 0.000026459 0.000033281 13 1 0.000003321 0.000005348 0.000004427 14 6 -0.000134541 0.000024706 -0.000184570 15 6 0.000014273 -0.000083569 -0.000065822 16 1 -0.000058534 -0.000154088 0.000127831 17 1 -0.000021218 -0.000099531 -0.000211468 18 1 0.000004861 -0.000022274 -0.000015823 19 1 0.000001999 0.000006385 -0.000018010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248725 RMS 0.000082180 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301815516 at pt 359 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 12.21910 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21910 2 -0.07176 -11.95328 3 -0.07172 -11.68746 4 -0.07167 -11.42164 5 -0.07161 -11.15582 6 -0.07155 -10.89001 7 -0.07147 -10.62418 8 -0.07138 -10.35835 9 -0.07127 -10.09252 10 -0.07115 -9.82668 11 -0.07101 -9.56084 12 -0.07085 -9.29500 13 -0.07067 -9.02917 14 -0.07047 -8.76334 15 -0.07025 -8.49752 16 -0.06999 -8.23171 17 -0.06972 -7.96591 18 -0.06941 -7.70013 19 -0.06907 -7.43436 20 -0.06870 -7.16861 21 -0.06829 -6.90289 22 -0.06784 -6.63720 23 -0.06733 -6.37152 24 -0.06677 -6.10586 25 -0.06614 -5.84022 26 -0.06543 -5.57460 27 -0.06463 -5.30904 28 -0.06371 -5.04365 29 -0.06264 -4.77863 30 -0.06133 -4.51400 31 -0.05965 -4.24941 32 -0.05744 -3.98499 33 -0.05449 -3.72038 34 -0.05060 -3.45513 35 -0.04578 -3.18951 36 -0.04023 -2.92375 37 -0.03421 -2.65795 38 -0.02801 -2.39213 39 -0.02193 -2.12630 40 -0.01628 -1.86048 41 -0.01132 -1.59466 42 -0.00725 -1.32884 43 -0.00419 -1.06304 44 -0.00208 -0.79725 45 -0.00081 -0.53148 46 -0.00018 -0.26576 47 0.00000 0.00000 48 -0.00012 0.26576 49 -0.00044 0.53152 50 -0.00086 0.79731 51 -0.00134 1.06311 52 -0.00184 1.32891 53 -0.00234 1.59472 54 -0.00282 1.86054 55 -0.00326 2.12635 56 -0.00368 2.39216 57 -0.00407 2.65797 58 -0.00442 2.92378 59 -0.00473 3.18960 60 -0.00502 3.45541 61 -0.00529 3.72122 62 -0.00552 3.98704 63 -0.00574 4.25285 64 -0.00593 4.51866 65 -0.00611 4.78447 66 -0.00627 5.05028 67 -0.00642 5.31610 68 -0.00655 5.58191 69 -0.00667 5.84772 70 -0.00678 6.11353 71 -0.00688 6.37934 72 -0.00698 6.64515 73 -0.00706 6.91095 74 -0.00714 7.17675 75 -0.00721 7.44253 76 -0.00727 7.70831 77 -0.00733 7.97407 78 -0.00739 8.23981 79 -0.00744 8.50554 80 -0.00748 8.77126 81 -0.00753 9.03696 82 -0.00757 9.30267 83 -0.00761 9.56838 84 -0.00765 9.83409 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.700900 1.335935 -0.043285 2 16 0 -2.085178 -0.290488 0.007344 3 8 0 -1.807682 -0.979897 -1.247882 4 6 0 0.728505 0.800437 0.024934 5 6 0 0.535857 -0.459185 0.623574 6 6 0 1.968949 1.109293 -0.553909 7 1 0 2.120788 2.077880 -1.029200 8 6 0 3.010709 0.181150 -0.530567 9 1 0 3.970078 0.427853 -0.981482 10 6 0 2.817936 -1.070763 0.065006 11 1 0 3.628711 -1.797829 0.077056 12 6 0 1.586304 -1.391520 0.636414 13 1 0 1.436819 -2.370527 1.087921 14 6 0 -0.357269 1.836222 0.001527 15 6 0 -0.788492 -0.802104 1.202277 16 1 0 -0.286801 2.493981 -0.890629 17 1 0 -0.329354 2.459582 0.921118 18 1 0 -0.961639 -0.270507 2.156577 19 1 0 -0.889632 -1.879001 1.423240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.671971 0.000000 3 O 2.612572 1.458725 0.000000 4 C 2.488658 3.017820 3.349909 0.000000 5 C 2.944527 2.697781 3.043955 1.407882 0.000000 6 C 3.712128 4.325545 4.371413 1.403265 2.429063 7 H 4.015945 4.936977 4.983041 2.163680 3.417656 8 C 4.875472 5.145858 5.007939 2.429105 2.804811 9 H 5.819348 6.177371 5.952750 3.414599 3.893189 10 C 5.120918 4.965146 4.809185 2.805123 2.427738 11 H 6.183826 5.909777 5.654983 3.894213 3.414146 12 C 4.325126 3.884299 3.903734 2.431955 1.404583 13 H 4.986257 4.230682 4.232801 3.418576 2.163464 14 C 1.434447 2.740183 3.405179 1.500768 2.540376 15 C 2.637257 1.836031 2.659630 2.501111 1.485392 16 H 2.014631 3.434208 3.809008 2.176509 3.419177 17 H 2.018364 3.388331 4.326664 2.162169 3.058811 18 H 2.822509 2.425272 3.579017 2.923595 2.151323 19 H 3.625557 2.440792 2.964134 3.428267 2.165031 6 7 8 9 10 6 C 0.000000 7 H 1.089549 0.000000 8 C 1.395442 2.153643 0.000000 9 H 2.156779 2.478858 1.088383 0.000000 10 C 2.420016 3.405474 1.399698 2.160653 0.000000 11 H 3.406506 4.303342 2.160437 2.488111 1.089094 12 C 2.795953 3.885445 2.421583 3.407358 1.395102 13 H 3.884316 4.973765 3.407005 4.304737 2.154814 14 C 2.499645 2.694729 3.790206 4.655721 4.305406 15 C 3.786966 4.662372 4.289926 5.378251 3.791027 16 H 2.668173 2.447208 4.043810 4.732669 4.822865 17 H 3.046503 3.154779 4.295888 5.121808 4.806422 18 H 4.223615 5.016518 4.817082 5.887015 4.393206 19 H 4.583722 5.543826 4.824339 5.892457 4.030398 11 12 13 14 15 11 H 0.000000 12 C 2.156245 0.000000 13 H 2.480770 1.088420 0.000000 14 C 5.394448 3.820848 4.700610 0.000000 15 C 4.665755 2.511427 2.724892 2.930618 0.000000 16 H 5.889591 4.575752 5.527111 1.110655 3.936512 17 H 5.874033 4.310660 5.145594 1.111307 3.305821 18 H 5.265779 3.171684 3.362248 3.073729 1.106013 19 H 4.715318 2.643292 2.401335 4.013423 1.103975 16 17 18 19 16 H 0.000000 17 H 1.812573 0.000000 18 H 4.169324 3.062601 0.000000 19 H 4.984011 4.403333 1.769244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722106 0.7881185 0.6593456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.585868 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.777244 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.675165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125223 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852885 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.164435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850092 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111163 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854430 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.194254 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846207 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010972 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.609074 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853558 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860734 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 O -0.585868 2 S 1.222756 3 O -0.675165 4 C -0.111307 5 C 0.100501 6 C -0.125223 7 H 0.147115 8 C -0.164435 9 H 0.149908 10 C -0.111163 11 H 0.145570 12 C -0.194254 13 H 0.153793 14 C -0.010972 15 C -0.609074 16 H 0.146442 17 H 0.139266 18 H 0.192888 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.585868 2 S 1.222756 3 O -0.675165 4 C -0.111307 5 C 0.100501 6 C 0.021892 8 C -0.014527 10 C 0.034407 12 C -0.040461 14 C 0.274737 15 C -0.226966 APT charges: 1 1 O -0.585868 2 S 1.222756 3 O -0.675165 4 C -0.111307 5 C 0.100501 6 C -0.125223 7 H 0.147115 8 C -0.164435 9 H 0.149908 10 C -0.111163 11 H 0.145570 12 C -0.194254 13 H 0.153793 14 C -0.010972 15 C -0.609074 16 H 0.146442 17 H 0.139266 18 H 0.192888 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.585868 2 S 1.222756 3 O -0.675165 4 C -0.111307 5 C 0.100501 6 C 0.021892 8 C -0.014527 10 C 0.034407 12 C -0.040461 14 C 0.274737 15 C -0.226966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7460 Y= 0.9008 Z= 3.7637 Tot= 3.9412 N-N= 3.445155315687D+02 E-N=-6.173530894363D+02 KE=-3.445375821667D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.017 97.424 -11.223 -8.922 52.365 This type of calculation cannot be archived. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 5 minutes 24.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 13:54:28 2017.