Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11256. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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=3,18=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=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.85821 0.65299 0. C -1.75021 -0.37039 -0.1722 C -1.477 -1.70413 0.35607 C -0.30891 -1.98941 1.02154 H -3.09758 0.80277 -1.42566 H -0.10081 0.67314 0.77598 C -2.92338 -0.1954 -1.02289 C -2.4151 -2.77096 0.01675 H -0.07706 -2.99592 1.34627 C -3.5029 -2.54008 -0.75575 C -3.76603 -1.22009 -1.29143 H -2.20207 -3.76286 0.41424 H -4.20688 -3.33541 -1.00113 H -4.64909 -1.09002 -1.91323 S 1.07821 -1.64844 -0.81391 O 0.77978 -0.23665 -0.97373 O 0.82996 -2.7511 -1.68319 H -0.9296 1.58063 -0.55486 H 0.25763 -1.23932 1.56087 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 6 0 -0.858209 0.652985 0.000000 2 6 0 -1.750213 -0.370389 -0.172199 3 6 0 -1.476998 -1.704132 0.356065 4 6 0 -0.308910 -1.989415 1.021544 5 1 0 -3.097580 0.802766 -1.425660 6 1 0 -0.100810 0.673139 0.775978 7 6 0 -2.923379 -0.195401 -1.022886 8 6 0 -2.415101 -2.770964 0.016753 9 1 0 -0.077056 -2.995918 1.346265 10 6 0 -3.502903 -2.540081 -0.755752 11 6 0 -3.766031 -1.220095 -1.291430 12 1 0 -2.202070 -3.762856 0.414243 13 1 0 -4.206881 -3.335412 -1.001129 14 1 0 -4.649088 -1.090016 -1.913234 15 16 0 1.078213 -1.648440 -0.813911 16 8 0 0.779779 -0.236648 -0.973731 17 8 0 0.829957 -2.751096 -1.683185 18 1 0 -0.929602 1.580633 -0.554855 19 1 0 0.257631 -1.239321 1.560867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368436 0.000000 3 C 2.462861 1.460335 0.000000 4 C 2.885751 2.474595 1.374292 0.000000 5 H 2.658895 2.182397 3.476402 4.643464 0.000000 6 H 1.084528 2.169913 2.778784 2.681940 3.720839 7 C 2.455806 1.459660 2.503955 3.772748 1.090372 8 C 3.761332 2.498107 1.460582 2.460988 3.913806 9 H 3.967004 3.463898 2.146869 1.082704 5.589019 10 C 4.214408 2.849565 2.457486 3.696431 3.433320 11 C 3.692106 2.457275 2.861504 4.230058 2.134669 12 H 4.634351 3.472308 2.183451 2.664200 5.003208 13 H 5.303129 3.938744 3.457645 4.593157 4.305263 14 H 4.590129 3.457245 3.948292 5.315918 2.495502 15 S 3.115885 3.169417 2.810880 2.325784 4.880563 16 O 2.102999 2.657292 3.002484 2.870289 4.039621 17 O 4.155813 3.822057 3.252186 3.031952 5.302999 18 H 1.083278 2.150887 3.452405 3.951650 2.462419 19 H 2.694852 2.791057 2.162530 1.083734 4.934258 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218318 2.823601 0.000000 9 H 3.713189 4.642987 2.699011 0.000000 10 C 4.923943 2.429966 1.354025 4.045082 0.000000 11 C 4.614364 1.353579 2.437529 4.870269 1.448637 12 H 4.921808 3.913101 1.089601 2.443879 2.134534 13 H 6.007196 3.392274 2.136624 4.762454 1.090113 14 H 5.570225 2.138019 3.397224 5.929610 2.180870 15 S 3.050831 4.262362 3.762088 2.795837 4.667444 16 O 2.159776 3.703714 4.196555 3.705417 4.867719 17 O 4.317313 4.588584 3.663412 3.171778 4.436027 18 H 1.811507 2.710811 4.633556 5.028510 4.862358 19 H 2.098102 4.228992 3.445826 1.801028 4.604380 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180181 2.491035 0.000000 14 H 1.087819 4.306869 2.463592 0.000000 15 S 4.886533 4.091378 5.550959 5.858526 0.000000 16 O 4.661812 4.822037 5.871104 5.575258 1.451813 17 O 4.860097 3.823094 5.116284 5.729925 1.425875 18 H 4.053634 5.577742 5.925134 4.776205 3.811213 19 H 4.932122 3.705820 5.557813 6.013947 2.545644 16 17 18 19 16 O 0.000000 17 O 2.613100 0.000000 18 H 2.529812 4.809683 0.000000 19 H 2.775280 3.624485 3.719938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575693 0.8107452 0.6888451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623950945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824615450E-02 A.U. after 23 cycles NFock= 22 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=1.42D-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=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-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=8.80D-06 Max=9.09D-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=2.51D-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 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.04406 0.20569 -0.00363 -0.33850 0.31395 2 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08909 3 1PY -0.02948 -0.08543 0.00446 0.08567 -0.03169 4 1PZ -0.00117 -0.00995 0.00107 -0.01455 -0.04007 5 2 C 1S 0.06817 0.38382 -0.10969 -0.27893 0.29205 6 1PX 0.02353 -0.01061 0.04869 -0.16612 -0.03752 7 1PY -0.01771 -0.05940 0.03623 -0.04589 0.19155 8 1PZ 0.00482 -0.00586 0.01388 -0.08307 -0.08855 9 3 C 1S 0.09726 0.38045 -0.12677 -0.27196 -0.30999 10 1PX 0.03426 -0.03687 0.04713 -0.15041 -0.04025 11 1PY 0.00677 0.03571 0.01151 -0.08264 0.18562 12 1PZ -0.00917 -0.04392 0.02569 -0.06011 -0.06058 13 4 C 1S 0.09888 0.18261 -0.02667 -0.30866 -0.30689 14 1PX 0.00116 -0.08345 0.03498 0.07195 0.09603 15 1PY 0.01571 0.03644 0.01517 -0.05434 0.02753 16 1PZ -0.04587 -0.04853 0.01271 0.04140 0.04129 17 5 H 1S 0.00664 0.09597 -0.04540 0.03480 0.17745 18 6 H 1S 0.02621 0.08192 0.01764 -0.15045 0.09581 19 7 C 1S 0.02354 0.30725 -0.15146 0.14485 0.38241 20 1PX 0.01037 0.03229 0.00478 -0.13181 0.03104 21 1PY -0.00767 -0.09033 0.05328 -0.10976 0.01348 22 1PZ 0.00674 0.04646 -0.01384 -0.05438 0.01745 23 8 C 1S 0.03679 0.30298 -0.16231 0.15003 -0.36707 24 1PX 0.01454 -0.00726 0.01904 -0.15422 -0.04003 25 1PY 0.01570 0.10460 -0.04556 -0.00652 -0.01963 26 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 27 9 H 1S 0.03503 0.05692 -0.01692 -0.10551 -0.14018 28 10 C 1S 0.01745 0.28019 -0.16934 0.37493 -0.15796 29 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08771 30 1PY 0.00541 0.07248 -0.03901 0.06648 0.07889 31 1PZ 0.00376 0.03008 -0.01485 -0.00703 -0.07868 32 11 C 1S 0.01505 0.27694 -0.16401 0.36624 0.17677 33 1PX 0.00851 0.09260 -0.04629 0.03902 0.04928 34 1PY -0.00031 -0.00293 0.00635 -0.04770 0.13498 35 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 36 12 H 1S 0.01327 0.09188 -0.05032 0.03755 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14334 -0.06410 38 14 H 1S 0.00299 0.07873 -0.04974 0.13846 0.07088 39 15 S 1S 0.62512 -0.05904 0.05839 0.03922 -0.00585 40 1PX -0.12198 -0.02341 -0.01405 0.03444 0.01739 41 1PY 0.01077 0.16724 0.42123 0.08142 -0.00053 42 1PZ -0.18344 0.09978 0.09830 -0.05425 -0.04742 43 1D 0 -0.02560 -0.00852 -0.03371 -0.01125 -0.00119 44 1D+1 0.01120 -0.00765 -0.00701 0.00485 0.00459 45 1D-1 0.04960 -0.02977 -0.05371 -0.00611 0.00755 46 1D+2 -0.08190 0.00796 -0.02460 -0.01970 -0.00526 47 1D-2 -0.00391 -0.01389 -0.03386 -0.00482 -0.00161 48 16 O 1S 0.39515 0.16916 0.59365 0.15447 0.03068 49 1PX 0.02490 -0.01491 0.04291 0.05876 -0.02197 50 1PY -0.23578 -0.03170 -0.17855 -0.06509 0.01466 51 1PZ 0.00750 0.03344 0.04030 -0.03086 0.00263 52 17 O 1S 0.47503 -0.28192 -0.47896 -0.02376 0.05899 53 1PX 0.02952 -0.02664 -0.03267 0.00838 0.00905 54 1PY 0.22483 -0.07531 -0.09058 0.00982 0.01410 55 1PZ 0.14902 -0.05981 -0.10116 -0.01354 -0.00149 56 18 H 1S 0.01078 0.06885 -0.00174 -0.11760 0.14624 57 19 H 1S 0.04546 0.07304 0.00802 -0.13945 -0.09545 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.36728 0.27446 -0.15000 0.12083 -0.20910 2 1PX -0.01726 0.09133 -0.02566 0.14437 -0.10420 3 1PY -0.00272 0.05761 -0.17511 0.07436 -0.11820 4 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07158 5 2 C 1S 0.10888 -0.19991 0.21728 -0.14612 0.16042 6 1PX 0.13704 0.17436 0.10167 0.08223 -0.11980 7 1PY 0.14117 0.14450 -0.25720 -0.06323 0.03445 8 1PZ 0.04169 0.06551 0.14592 0.06733 -0.08915 9 3 C 1S -0.13617 -0.18341 0.20364 0.16174 -0.13085 10 1PX -0.14827 0.22228 -0.01406 -0.04672 0.09431 11 1PY 0.01978 -0.00030 0.30595 -0.10007 0.13129 12 1PZ -0.08518 0.12749 -0.08083 0.02869 0.05404 13 4 C 1S -0.33201 0.31790 -0.16510 -0.09024 0.23976 14 1PX 0.02959 0.09551 -0.07818 -0.16671 0.10614 15 1PY 0.00327 0.02338 0.14301 -0.01678 0.00500 16 1PZ 0.01045 0.05887 -0.08024 -0.02333 0.13810 17 5 H 1S -0.12568 -0.06556 -0.24987 -0.04249 0.05753 18 6 H 1S 0.15464 0.19283 -0.06936 0.12480 -0.16428 19 7 C 1S -0.30083 -0.17142 -0.28634 -0.07346 0.10648 20 1PX 0.13935 -0.14439 0.05282 -0.15110 0.18569 21 1PY 0.06897 -0.04314 -0.17303 -0.07632 0.08889 22 1PZ 0.07016 -0.08815 0.08588 -0.08118 0.10132 23 8 C 1S 0.28025 -0.19861 -0.29884 0.04905 -0.12704 24 1PX -0.16265 -0.12119 -0.01988 0.15541 -0.18485 25 1PY -0.05312 -0.07510 0.18804 0.06582 -0.06202 26 1PZ -0.08802 -0.06445 -0.06072 0.09167 -0.09871 27 9 H 1S -0.14842 0.15593 -0.17932 -0.06041 0.15027 28 10 C 1S 0.30189 0.27570 0.10342 -0.14678 0.19181 29 1PX 0.08466 -0.16803 -0.14117 0.00150 -0.04885 30 1PY -0.14292 0.05060 0.14544 0.10890 -0.12682 31 1PZ 0.09580 -0.12549 -0.13063 -0.02700 0.00519 32 11 C 1S -0.26365 0.30220 0.10915 0.16772 -0.18831 33 1PX -0.03376 -0.11954 -0.06543 -0.05364 0.07109 34 1PY -0.20568 -0.15401 -0.22696 0.06323 -0.09167 35 1PZ 0.03405 -0.03767 0.02125 -0.05289 0.07413 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02465 -0.06668 37 13 H 1S 0.15052 0.18170 0.05570 -0.11081 0.16353 38 14 H 1S -0.12726 0.19352 0.05823 0.12452 -0.15390 39 15 S 1S -0.04023 0.03298 -0.00702 -0.41629 -0.31019 40 1PX 0.01675 -0.03054 -0.00519 -0.01562 -0.02094 41 1PY 0.00275 -0.03433 0.01493 -0.00277 -0.00062 42 1PZ -0.05382 0.07900 -0.02601 -0.08777 -0.00339 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 48 16 O 1S 0.05734 -0.05199 -0.03146 0.41800 0.29732 49 1PX -0.03521 -0.04909 0.00429 -0.07438 -0.01837 50 1PY 0.03715 0.03395 -0.03241 0.25304 0.15722 51 1PZ 0.00895 0.05785 -0.01115 -0.02188 -0.04157 52 17 O 1S 0.06571 -0.01848 -0.00121 0.40028 0.31370 53 1PX 0.00670 -0.00849 -0.00029 -0.03158 -0.03583 54 1PY 0.00565 -0.00715 0.00758 -0.14191 -0.15217 55 1PZ -0.01140 0.02219 -0.01051 -0.13646 -0.11187 56 18 H 1S 0.16776 0.13581 -0.17389 0.08568 -0.13450 57 19 H 1S -0.13516 0.20957 -0.07440 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0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18493 47 1D-2 0.00000 0.07815 48 16 O 1S 0.00000 0.00000 1.88458 49 1PX 0.00000 0.00000 0.00000 1.62491 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42177 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.71420 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64453 54 1PY 0.00000 0.00000 0.00000 1.47308 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62950 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85258 57 19 H 1S 0.00000 0.82667 Gross orbital populations: 1 1 1 C 1S 1.13724 2 1PX 0.94310 3 1PY 1.02694 4 1PZ 0.99424 5 2 C 1S 1.08720 6 1PX 1.00767 7 1PY 0.98692 8 1PZ 1.06009 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88482 13 4 C 1S 1.12810 14 1PX 1.09154 15 1PY 1.17044 16 1PZ 1.13956 17 5 H 1S 0.85648 18 6 H 1S 0.84886 19 7 C 1S 1.10926 20 1PX 0.96208 21 1PY 1.04599 22 1PZ 0.96196 23 8 C 1S 1.11259 24 1PX 1.01257 25 1PY 1.06604 26 1PZ 1.05181 27 9 H 1S 0.82640 28 10 C 1S 1.10847 29 1PX 0.99535 30 1PY 1.00998 31 1PZ 0.94450 32 11 C 1S 1.10591 33 1PX 1.06236 34 1PY 0.98569 35 1PZ 1.05509 36 12 H 1S 0.83821 37 13 H 1S 0.85745 38 14 H 1S 0.84640 39 15 S 1S 1.87477 40 1PX 0.83043 41 1PY 0.77143 42 1PZ 0.85478 43 1D 0 0.07088 44 1D+1 0.01593 45 1D-1 0.12716 46 1D+2 0.18493 47 1D-2 0.07815 48 16 O 1S 1.88458 49 1PX 1.62491 50 1PY 1.42177 51 1PZ 1.71420 52 17 O 1S 1.87481 53 1PX 1.64453 54 1PY 1.47308 55 1PZ 1.62950 56 18 H 1S 0.85258 57 19 H 1S 0.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101510 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141885 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529635 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856481 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848859 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838213 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808468 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826670 Mulliken charges: 1 1 C -0.101510 2 C -0.141885 3 C 0.191570 4 C -0.529635 5 H 0.143519 6 H 0.151141 7 C -0.079287 8 C -0.243016 9 H 0.173596 10 C -0.058298 11 C -0.209049 12 H 0.161787 13 H 0.142548 14 H 0.153603 15 S 1.191532 16 O -0.645453 17 O -0.621916 18 H 0.147421 19 H 0.173330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197052 2 C -0.141885 3 C 0.191570 4 C -0.182709 7 C 0.064232 8 C -0.081228 10 C 0.084251 11 C -0.055446 15 S 1.191532 16 O -0.645453 17 O -0.621916 APT charges: 1 1 C -0.101510 2 C -0.141885 3 C 0.191570 4 C -0.529635 5 H 0.143519 6 H 0.151141 7 C -0.079287 8 C -0.243016 9 H 0.173596 10 C -0.058298 11 C -0.209049 12 H 0.161787 13 H 0.142548 14 H 0.153603 15 S 1.191532 16 O -0.645453 17 O -0.621916 18 H 0.147421 19 H 0.173330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197052 2 C -0.141885 3 C 0.191570 4 C -0.182709 7 C 0.064232 8 C -0.081228 10 C 0.084251 11 C -0.055446 15 S 1.191532 16 O -0.645453 17 O -0.621916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3979 Z= 2.4955 Tot= 2.8931 N-N= 3.410623950945D+02 E-N=-6.107049370541D+02 KE=-3.438852913507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166870 -0.910252 2 O -1.097432 -1.073338 3 O -1.081542 -0.901468 4 O -1.015899 -1.014809 5 O -0.989765 -1.004418 6 O -0.902936 -0.910539 7 O -0.846325 -0.860951 8 O -0.773033 -0.778208 9 O -0.746394 -0.663263 10 O -0.713351 -0.678501 11 O -0.633006 -0.623531 12 O -0.610604 -0.581180 13 O -0.591273 -0.608802 14 O -0.564093 -0.457038 15 O -0.542226 -0.411893 16 O -0.534582 -0.438519 17 O -0.527146 -0.524042 18 O -0.517155 -0.439442 19 O -0.510289 -0.510857 20 O -0.496225 -0.483937 21 O -0.478661 -0.444152 22 O -0.454125 -0.442673 23 O -0.439599 -0.332748 24 O -0.433489 -0.429642 25 O -0.424428 -0.287684 26 O -0.399856 -0.381525 27 O -0.378278 -0.372102 28 O -0.341872 -0.293124 29 O -0.310618 -0.335628 30 V -0.035474 -0.293168 31 V -0.008128 -0.172494 32 V 0.022675 -0.138750 33 V 0.031839 -0.272286 34 V 0.045122 -0.197316 35 V 0.093210 -0.224289 36 V 0.104201 -0.046647 37 V 0.140923 -0.216700 38 V 0.143110 -0.210922 39 V 0.158656 -0.229722 40 V 0.169282 -0.198194 41 V 0.181686 -0.213865 42 V 0.187312 -0.207654 43 V 0.193703 -0.211951 44 V 0.206812 -0.223424 45 V 0.208168 -0.236789 46 V 0.212829 -0.253318 47 V 0.214349 -0.248328 48 V 0.214705 -0.242276 49 V 0.223192 -0.221081 50 V 0.224974 -0.220833 51 V 0.226757 -0.233533 52 V 0.233127 -0.242233 53 V 0.284583 -0.064574 54 V 0.294019 -0.120918 55 V 0.300060 -0.096017 56 V 0.305212 -0.103163 57 V 0.335987 -0.038831 Total kinetic energy from orbitals=-3.438852913507D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 5.267 124.274 19.023 1.582 50.904 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011013 0.000003000 -0.000007686 2 6 -0.000006324 -0.000014946 -0.000005394 3 6 -0.000000253 0.000001878 0.000007008 4 6 0.000009055 0.000002389 -0.000006664 5 1 -0.000000027 -0.000000067 0.000000124 6 1 0.000000823 0.000002015 0.000007024 7 6 0.000002424 0.000000458 0.000004033 8 6 0.000000994 0.000000356 -0.000000603 9 1 -0.000009142 -0.000000760 0.000007441 10 6 -0.000000618 0.000001538 -0.000000401 11 6 -0.000000957 -0.000001735 -0.000000342 12 1 0.000000362 -0.000000160 -0.000000572 13 1 0.000000168 0.000000078 -0.000000028 14 1 0.000000381 -0.000000185 0.000000317 15 16 -0.000000570 -0.000011550 0.000001598 16 8 -0.000000870 0.000016184 -0.000004040 17 8 0.000000386 0.000000942 -0.000002449 18 1 -0.000002647 0.000002455 0.000001974 19 1 -0.000004196 -0.000001889 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016184 RMS 0.000004874 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104566 2.022347 0.532842 2 6 0 -0.802669 1.003938 0.369997 3 6 0 -0.531068 -0.325685 0.897278 4 6 0 0.648461 -0.611543 1.552323 5 1 0 -2.149084 2.180841 -0.879974 6 1 0 0.842466 2.051512 1.328188 7 6 0 -1.974845 1.182592 -0.477585 8 6 0 -1.468580 -1.391647 0.562187 9 1 0 0.876892 -1.618840 1.877779 10 6 0 -2.557545 -1.160537 -0.210918 11 6 0 -2.819975 0.157996 -0.745815 12 1 0 -1.256245 -2.383562 0.959780 13 1 0 -3.261251 -1.956490 -0.455281 14 1 0 -3.703333 0.290178 -1.366629 15 16 0 2.019422 -0.269449 -0.262535 16 8 0 1.709761 1.146795 -0.421483 17 8 0 1.773969 -1.370193 -1.137673 18 1 0 0.039462 2.945276 -0.031363 19 1 0 1.201841 0.136751 2.108438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373591 0.000000 3 C 2.459695 1.455915 0.000000 4 C 2.876202 2.472540 1.379162 0.000000 5 H 2.664603 2.181825 3.472646 4.641092 0.000000 6 H 1.085321 2.173019 2.779091 2.679504 3.720494 7 C 2.459696 1.457501 2.499929 3.771099 1.090310 8 C 3.759123 2.493832 1.458592 2.463898 3.912235 9 H 3.957724 3.460245 2.148484 1.082935 5.585634 10 C 4.215538 2.846401 2.455949 3.699850 3.432096 11 C 3.696446 2.455642 2.858811 4.231274 2.135415 12 H 4.630995 3.468246 2.182807 2.668157 5.001562 13 H 5.304362 3.935713 3.455842 4.596216 4.305204 14 H 4.594399 3.455311 3.945609 5.317095 2.495422 15 S 3.090570 3.160033 2.802379 2.300059 4.874586 16 O 2.062518 2.638021 2.988083 2.848512 4.021212 17 O 4.133625 3.814267 3.247340 3.013037 5.297791 18 H 1.083681 2.153849 3.447762 3.940800 2.468650 19 H 2.691094 2.791460 2.164192 1.084176 4.933316 6 7 8 9 10 6 H 0.000000 7 C 3.457323 0.000000 8 C 4.216994 2.822081 0.000000 9 H 3.711431 4.639846 2.698821 0.000000 10 C 4.924041 2.429177 1.355341 4.045745 0.000000 11 C 4.615232 1.354987 2.436910 4.869006 1.446897 12 H 4.920386 3.911503 1.089523 2.444953 2.135346 13 H 6.007107 3.392517 2.137279 4.762500 1.090164 14 H 5.570335 2.138802 3.397498 5.928659 2.180154 15 S 3.049997 4.255449 3.755749 2.776180 4.663189 16 O 2.152223 3.685207 4.184871 3.691749 4.855720 17 O 4.319286 4.583234 3.661162 3.155871 4.434506 18 H 1.814389 2.713596 4.629837 5.017695 4.861520 19 H 2.098631 4.227604 3.443550 1.800248 4.603840 11 12 13 14 15 11 C 0.000000 12 H 3.437124 0.000000 13 H 2.179491 2.490951 0.000000 14 H 1.087752 4.306890 2.464449 0.000000 15 S 4.882217 4.085771 5.546960 5.855095 0.000000 16 O 4.647734 4.813367 5.860245 5.561356 1.458390 17 O 4.857287 3.822097 5.114963 5.728010 1.427498 18 H 4.056569 5.572946 5.924670 4.779225 3.782610 19 H 4.931756 3.703185 5.556393 6.013349 2.540659 16 17 18 19 16 O 0.000000 17 O 2.617685 0.000000 18 H 2.485282 4.780764 0.000000 19 H 2.771042 3.624285 3.717215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663830 0.8141097 0.6909488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281525131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 1.787943 2.604296 1.028665 Rot= 1.000000 0.000027 -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) = -0.557982537299E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=9.85D-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=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-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=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002417431 -0.000866547 -0.001288654 2 6 -0.000165176 -0.000787759 -0.000291355 3 6 -0.000351428 0.000148992 -0.000556267 4 6 0.001607365 0.000015627 -0.001423638 5 1 0.000022963 -0.000003822 0.000007352 6 1 -0.000186730 0.000065867 0.000013822 7 6 0.000410209 0.000043899 0.000203084 8 6 0.000201944 0.000172945 0.000189190 9 1 0.000031409 -0.000009294 -0.000065304 10 6 -0.000148061 0.000237278 -0.000062014 11 6 -0.000027085 -0.000192086 0.000125967 12 1 0.000002358 0.000008081 0.000004416 13 1 0.000001789 0.000005621 0.000007590 14 1 0.000003661 0.000014245 0.000014120 15 16 -0.001201774 -0.000237860 0.001942281 16 8 -0.002411314 0.001291410 0.001132602 17 8 -0.000260627 0.000302141 0.000122145 18 1 0.000154346 -0.000117590 -0.000117273 19 1 -0.000101281 -0.000091148 0.000041937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417431 RMS 0.000711282 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 = 0.000003073 at pt 43 Maximum DWI gradient std dev = 0.072029186 at pt 42 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122581 2.013189 0.521091 2 6 0 -0.801841 0.999506 0.367805 3 6 0 -0.531898 -0.325105 0.893736 4 6 0 0.660160 -0.611330 1.538942 5 1 0 -2.146839 2.180546 -0.878627 6 1 0 0.837408 2.053506 1.337557 7 6 0 -1.972360 1.182394 -0.476318 8 6 0 -1.467825 -1.390364 0.563226 9 1 0 0.882885 -1.619220 1.867381 10 6 0 -2.558196 -1.159177 -0.210971 11 6 0 -2.819941 0.157370 -0.744823 12 1 0 -1.256015 -2.382426 0.960468 13 1 0 -3.261078 -1.956178 -0.454521 14 1 0 -3.703187 0.291843 -1.365182 15 16 0 2.015320 -0.269278 -0.256139 16 8 0 1.694130 1.153437 -0.413618 17 8 0 1.772238 -1.368282 -1.136962 18 1 0 0.060189 2.932598 -0.049911 19 1 0 1.198075 0.134539 2.113655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380437 0.000000 3 C 2.456588 1.450540 0.000000 4 C 2.865853 2.470587 1.385358 0.000000 5 H 2.671607 2.181162 3.468082 4.638799 0.000000 6 H 1.085918 2.176803 2.780245 2.678307 3.719319 7 C 2.464513 1.454685 2.494901 3.769467 1.090231 8 C 3.757039 2.488615 1.456013 2.467232 3.910422 9 H 3.947779 3.456119 2.150425 1.083199 5.581936 10 C 4.217391 2.842477 2.453964 3.704071 3.430558 11 C 3.702032 2.453541 2.855311 4.232917 2.136402 12 H 4.627636 3.463379 2.182057 2.672665 4.999656 13 H 5.306302 3.931938 3.453494 4.599849 4.305099 14 H 4.599735 3.452802 3.942133 5.318689 2.495227 15 S 3.065322 3.152065 2.795290 2.275032 4.869568 16 O 2.020549 2.619959 2.974972 2.827717 4.003027 17 O 4.111552 3.807444 3.243609 2.995022 5.293400 18 H 1.084089 2.157412 3.442915 3.929866 2.474535 19 H 2.687428 2.792100 2.166167 1.084421 4.932377 6 7 8 9 10 6 H 0.000000 7 C 3.455977 0.000000 8 C 4.215914 2.820335 0.000000 9 H 3.711024 4.636205 2.697969 0.000000 10 C 4.924367 2.428284 1.357106 4.046261 0.000000 11 C 4.616041 1.356894 2.436122 4.867320 1.444578 12 H 4.919564 3.909661 1.089428 2.445377 2.136419 13 H 6.007220 3.392919 2.138156 4.762058 1.090216 14 H 5.570032 2.139841 3.397855 5.927367 2.179143 15 S 3.053304 4.249402 3.749732 2.759365 4.659507 16 O 2.147257 3.667140 4.174099 3.680856 4.844741 17 O 4.325019 4.578692 3.659117 3.143247 4.433266 18 H 1.817124 2.715934 4.625880 5.007184 4.860504 19 H 2.101153 4.225828 3.440376 1.798796 4.602951 11 12 13 14 15 11 C 0.000000 12 H 3.435761 0.000000 13 H 2.178523 2.490815 0.000000 14 H 1.087682 4.306857 2.465433 0.000000 15 S 4.878584 4.080093 5.543046 5.852021 0.000000 16 O 4.634510 4.805600 5.850253 5.547868 1.466997 17 O 4.854843 3.820736 5.113279 5.726114 1.429248 18 H 4.059549 5.568011 5.924074 4.781895 3.757270 19 H 4.931113 3.699664 5.554338 6.012439 2.539071 16 17 18 19 16 O 0.000000 17 O 2.624575 0.000000 18 H 2.442839 4.755036 0.000000 19 H 2.769717 3.626934 3.715499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746293 0.8172188 0.6928451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7611741165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000217 -0.000118 -0.000105 Rot= 1.000000 0.000021 0.000000 0.000034 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) = -0.620421991306E-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=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-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=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005656958 -0.002422945 -0.003253509 2 6 -0.000142497 -0.001576897 -0.000676894 3 6 -0.000606697 0.000239870 -0.001198173 4 6 0.003641134 0.000087538 -0.003614267 5 1 0.000051792 -0.000007654 0.000027382 6 1 -0.000307029 0.000101161 0.000105957 7 6 0.000834230 0.000042321 0.000467961 8 6 0.000358836 0.000408168 0.000397196 9 1 0.000120874 -0.000007815 -0.000213428 10 6 -0.000292318 0.000485015 -0.000111291 11 6 -0.000044661 -0.000358199 0.000292715 12 1 0.000005723 0.000023733 0.000013650 13 1 0.000006957 0.000008681 0.000014725 14 1 0.000005678 0.000036348 0.000029773 15 16 -0.002930692 -0.000325492 0.004746985 16 8 -0.005979764 0.003002472 0.002956284 17 8 -0.000644128 0.000670993 0.000279392 18 1 0.000436408 -0.000272643 -0.000374437 19 1 -0.000170805 -0.000134655 0.000109980 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979764 RMS 0.001716085 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 = 0.000004410 at pt 68 Maximum DWI gradient std dev = 0.039612169 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53130 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141206 2.004129 0.509394 2 6 0 -0.801621 0.994785 0.365647 3 6 0 -0.533334 -0.324400 0.890024 4 6 0 0.671957 -0.610928 1.526004 5 1 0 -2.144784 2.180200 -0.877336 6 1 0 0.830669 2.056864 1.347489 7 6 0 -1.969927 1.182308 -0.474793 8 6 0 -1.466980 -1.388991 0.564388 9 1 0 0.887882 -1.619335 1.858315 10 6 0 -2.558995 -1.157718 -0.211208 11 6 0 -2.820010 0.156440 -0.743852 12 1 0 -1.255708 -2.381310 0.960991 13 1 0 -3.260742 -1.956016 -0.454005 14 1 0 -3.702901 0.293357 -1.364078 15 16 0 2.011577 -0.269511 -0.250006 16 8 0 1.678634 1.161082 -0.405775 17 8 0 1.770551 -1.366788 -1.136366 18 1 0 0.078916 2.921012 -0.066627 19 1 0 1.193100 0.132056 2.120029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388654 0.000000 3 C 2.453962 1.444713 0.000000 4 C 2.855471 2.469043 1.392587 0.000000 5 H 2.679509 2.180437 3.463141 4.636860 0.000000 6 H 1.086528 2.180916 2.782121 2.678464 3.717308 7 C 2.469999 1.451360 2.489315 3.768081 1.090140 8 C 3.755336 2.482859 1.452958 2.470858 3.908594 9 H 3.937842 3.451970 2.152743 1.083485 5.578290 10 C 4.219909 2.838027 2.451618 3.708900 3.428847 11 C 3.708555 2.451062 2.851253 4.234966 2.137604 12 H 4.624649 3.458128 2.181225 2.677571 4.997727 13 H 5.308873 3.927637 3.450701 4.603892 4.304980 14 H 4.605844 3.449838 3.938115 5.320686 2.494960 15 S 3.040463 3.145084 2.789132 2.250635 4.865179 16 O 1.977864 2.602770 2.962863 2.808058 3.984908 17 O 4.089788 3.801202 3.240481 2.977658 5.289429 18 H 1.084599 2.161610 3.438419 3.919537 2.480099 19 H 2.684266 2.793039 2.168373 1.084656 4.931588 6 7 8 9 10 6 H 0.000000 7 C 3.453824 0.000000 8 C 4.215015 2.818587 0.000000 9 H 3.711961 4.632458 2.696791 0.000000 10 C 4.924723 2.427385 1.359240 4.046848 0.000000 11 C 4.616576 1.359205 2.435270 4.865502 1.441821 12 H 4.919323 3.907807 1.089324 2.445562 2.137706 13 H 6.007348 3.393481 2.139211 4.761434 1.090265 14 H 5.569184 2.141089 3.398326 5.926002 2.177900 15 S 3.059175 4.243900 3.743906 2.744036 4.656238 16 O 2.143689 3.649276 4.164010 3.671800 4.834480 17 O 4.332932 4.574576 3.657139 3.132251 4.432223 18 H 1.819783 2.717986 4.622132 4.997458 4.859580 19 H 2.105483 4.223845 3.436514 1.796948 4.601782 11 12 13 14 15 11 C 0.000000 12 H 3.434196 0.000000 13 H 2.177321 2.490632 0.000000 14 H 1.087623 4.306802 2.466459 0.000000 15 S 4.875403 4.074477 5.539247 5.849209 0.000000 16 O 4.621839 4.798641 5.840896 5.534638 1.477062 17 O 4.852580 3.819215 5.111430 5.724213 1.430994 18 H 4.062667 5.563438 5.923578 4.784359 3.734735 19 H 4.930260 3.695543 5.551792 6.011310 2.539335 16 17 18 19 16 O 0.000000 17 O 2.632934 0.000000 18 H 2.402389 4.731934 0.000000 19 H 2.770257 3.630990 3.714990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823449 0.8201472 0.6945761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0685220914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000157 -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) = -0.746495818271E-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=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-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=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010222846 -0.004576158 -0.005969220 2 6 -0.000246619 -0.002680735 -0.001198597 3 6 -0.001080934 0.000370258 -0.002072935 4 6 0.006369929 0.000264093 -0.006499715 5 1 0.000087197 -0.000015622 0.000053418 6 1 -0.000487502 0.000189162 0.000278791 7 6 0.001371030 0.000057696 0.000916106 8 6 0.000576552 0.000759270 0.000706410 9 1 0.000196500 -0.000001839 -0.000363656 10 6 -0.000529111 0.000841754 -0.000224532 11 6 -0.000096311 -0.000664484 0.000511614 12 1 0.000013916 0.000045037 0.000019417 13 1 0.000019437 0.000007992 0.000017407 14 1 0.000013995 0.000062303 0.000040425 15 16 -0.004951554 -0.000775215 0.008349186 16 8 -0.010790165 0.005808937 0.005435530 17 8 -0.001156078 0.000965464 0.000418900 18 1 0.000759902 -0.000468418 -0.000661691 19 1 -0.000293032 -0.000189496 0.000243143 ------------------------------------------------------------------- Cartesian Forces: Max 0.010790165 RMS 0.003086715 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017401988 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79697 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160354 1.995171 0.497757 2 6 0 -0.801916 0.989885 0.363448 3 6 0 -0.535272 -0.323698 0.886205 4 6 0 0.683747 -0.610396 1.513562 5 1 0 -2.142896 2.179823 -0.876112 6 1 0 0.822515 2.061339 1.357524 7 6 0 -1.967533 1.182343 -0.473041 8 6 0 -1.466047 -1.387559 0.565666 9 1 0 0.892014 -1.619267 1.850419 10 6 0 -2.559940 -1.156175 -0.211604 11 6 0 -2.820172 0.155238 -0.742893 12 1 0 -1.255362 -2.380253 0.961354 13 1 0 -3.260265 -1.955984 -0.453702 14 1 0 -3.702497 0.294746 -1.363278 15 16 0 2.008165 -0.270099 -0.244114 16 8 0 1.663268 1.169618 -0.397972 17 8 0 1.768898 -1.365619 -1.135861 18 1 0 0.095827 2.910500 -0.081623 19 1 0 1.187257 0.129330 2.127046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398071 0.000000 3 C 2.451926 1.438706 0.000000 4 C 2.845132 2.467966 1.400635 0.000000 5 H 2.688229 2.179607 3.458009 4.635274 0.000000 6 H 1.087214 2.185172 2.784624 2.679883 3.714409 7 C 2.476093 1.447555 2.483360 3.766933 1.090038 8 C 3.754018 2.476733 1.449444 2.474692 3.906797 9 H 3.928000 3.447921 2.155308 1.083821 5.574740 10 C 4.223052 2.833179 2.448976 3.714239 3.427006 11 C 3.715925 2.448261 2.846771 4.237361 2.139017 12 H 4.622068 3.452671 2.180274 2.682810 4.995827 13 H 5.312018 3.922927 3.447505 4.608249 4.304863 14 H 4.612647 3.446472 3.933695 5.323027 2.494634 15 S 3.015995 3.138988 2.783804 2.226951 4.861362 16 O 1.934586 2.586349 2.951725 2.789601 3.966866 17 O 4.068296 3.795447 3.237831 2.960972 5.285808 18 H 1.085206 2.166285 3.434387 3.909856 2.485354 19 H 2.681506 2.794216 2.170721 1.084933 4.930862 6 7 8 9 10 6 H 0.000000 7 C 3.450792 0.000000 8 C 4.214197 2.816877 0.000000 9 H 3.714113 4.628660 2.695317 0.000000 10 C 4.924993 2.426512 1.361723 4.047515 0.000000 11 C 4.616724 1.361896 2.434379 4.863585 1.438677 12 H 4.919580 3.905991 1.089219 2.445559 2.139188 13 H 6.007372 3.394205 2.140428 4.760648 1.090303 14 H 5.567706 2.142534 3.398924 5.924595 2.176456 15 S 3.067021 4.238887 3.738263 2.730040 4.653361 16 O 2.140982 3.631599 4.154560 3.664420 4.824887 17 O 4.342425 4.570816 3.655208 3.122681 4.431361 18 H 1.822168 2.719777 4.618630 4.988536 4.858790 19 H 2.111365 4.221610 3.432038 1.794793 4.600358 11 12 13 14 15 11 C 0.000000 12 H 3.432463 0.000000 13 H 2.175907 2.490386 0.000000 14 H 1.087583 4.306740 2.467526 0.000000 15 S 4.872631 4.068969 5.535565 5.846643 0.000000 16 O 4.609683 4.792468 5.832124 5.521653 1.488425 17 O 4.850464 3.817583 5.109437 5.722298 1.432699 18 H 4.065932 5.559279 5.923214 4.786656 3.714788 19 H 4.929169 3.690966 5.548806 6.009943 2.540833 16 17 18 19 16 O 0.000000 17 O 2.642548 0.000000 18 H 2.363815 4.711240 0.000000 19 H 2.772094 3.635896 3.715420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895427 0.8229067 0.6961517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3532071882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000107 -0.000074 -0.000028 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) = -0.955121496685E-02 A.U. after 16 cycles NFock= 15 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=1.41D-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=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-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=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016053713 -0.007235374 -0.009341987 2 6 -0.000519471 -0.004034041 -0.001891584 3 6 -0.001801729 0.000460343 -0.003167821 4 6 0.009689495 0.000506123 -0.009879742 5 1 0.000127033 -0.000026946 0.000081040 6 1 -0.000750160 0.000339864 0.000497298 7 6 0.002009752 0.000126404 0.001545480 8 6 0.000866259 0.001200994 0.001130600 9 1 0.000262955 0.000007654 -0.000513326 10 6 -0.000878533 0.001313529 -0.000410143 11 6 -0.000189223 -0.001136161 0.000786636 12 1 0.000024309 0.000068219 0.000020669 13 1 0.000039284 0.000002946 0.000014766 14 1 0.000029055 0.000091169 0.000043710 15 16 -0.007098615 -0.001733285 0.012601178 16 8 -0.016704610 0.009821375 0.008464949 17 8 -0.001786238 0.001166442 0.000538781 18 1 0.001091829 -0.000677132 -0.000950285 19 1 -0.000465107 -0.000262125 0.000429783 ------------------------------------------------------------------- Cartesian Forces: Max 0.016704610 RMS 0.004786210 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 = 0.000003860 at pt 69 Maximum DWI gradient std dev = 0.009321385 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06266 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179899 1.986263 0.486160 2 6 0 -0.802571 0.984985 0.361144 3 6 0 -0.537528 -0.323141 0.882350 4 6 0 0.695419 -0.609794 1.501576 5 1 0 -2.141140 2.179433 -0.874974 6 1 0 0.813207 2.066693 1.367196 7 6 0 -1.965177 1.182499 -0.471113 8 6 0 -1.465047 -1.386103 0.567042 9 1 0 0.895569 -1.619115 1.843317 10 6 0 -2.561015 -1.154572 -0.212113 11 6 0 -2.820410 0.153826 -0.741932 12 1 0 -1.255019 -2.379283 0.961585 13 1 0 -3.259677 -1.956055 -0.453563 14 1 0 -3.701992 0.296044 -1.362732 15 16 0 2.005032 -0.270982 -0.238408 16 8 0 1.647995 1.178922 -0.390218 17 8 0 1.767260 -1.364692 -1.135423 18 1 0 0.111164 2.900941 -0.095099 19 1 0 1.180882 0.126379 2.134254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408344 0.000000 3 C 2.450513 1.432864 0.000000 4 C 2.834844 2.467363 1.409174 0.000000 5 H 2.697633 2.178637 3.452917 4.633988 0.000000 6 H 1.088013 2.189286 2.787628 2.682445 3.710553 7 C 2.482691 1.443369 2.477296 3.765977 1.089929 8 C 3.753031 2.470491 1.445544 2.478634 3.905068 9 H 3.918266 3.444104 2.157956 1.084240 5.571326 10 C 4.226705 2.828153 2.446145 3.719930 3.425094 11 C 3.723961 2.445255 2.842066 4.239988 2.140606 12 H 4.619849 3.447251 2.179172 2.688288 4.994002 13 H 5.315602 3.918014 3.444004 4.612784 4.304762 14 H 4.619991 3.442823 3.929073 5.325601 2.494258 15 S 2.991866 3.133616 2.779106 2.203956 4.858034 16 O 1.890805 2.570492 2.941452 2.772326 3.948868 17 O 4.046992 3.790082 3.235473 2.944907 5.282447 18 H 1.085921 2.171165 3.430877 3.900768 2.490311 19 H 2.679057 2.795570 2.173077 1.085313 4.930143 6 7 8 9 10 6 H 0.000000 7 C 3.446824 0.000000 8 C 4.213370 2.815246 0.000000 9 H 3.717345 4.624877 2.693638 0.000000 10 C 4.925052 2.425696 1.364490 4.048280 0.000000 11 C 4.616346 1.364894 2.433475 4.861618 1.435234 12 H 4.920242 3.904259 1.089121 2.445473 2.140820 13 H 6.007166 3.395078 2.141769 4.759754 1.090322 14 H 5.565495 2.144135 3.399642 5.923188 2.174865 15 S 3.076220 4.234302 3.732786 2.716975 4.650828 16 O 2.138577 3.614079 4.145688 3.658392 4.815878 17 O 4.352898 4.567337 3.653307 3.114076 4.430644 18 H 1.824046 2.721327 4.615368 4.980327 4.858129 19 H 2.118580 4.219124 3.427053 1.792427 4.598702 11 12 13 14 15 11 C 0.000000 12 H 3.430606 0.000000 13 H 2.174329 2.490064 0.000000 14 H 1.087569 4.306681 2.468639 0.000000 15 S 4.870203 4.063600 5.531990 5.844291 0.000000 16 O 4.597953 4.787033 5.823860 5.508868 1.500914 17 O 4.848447 3.815889 5.107322 5.720352 1.434355 18 H 4.069295 5.555520 5.922961 4.788793 3.697076 19 H 4.927832 3.686069 5.545438 6.008340 2.542960 16 17 18 19 16 O 0.000000 17 O 2.653211 0.000000 18 H 2.326864 4.692606 0.000000 19 H 2.774707 3.641142 3.716519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962730 0.8255259 0.6975905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6201625026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.126021883092E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=7.09D-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=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-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 6 0.022604968 -0.010196302 -0.013081605 2 6 -0.000877675 -0.005398857 -0.002762408 3 6 -0.002623215 0.000380959 -0.004349483 4 6 0.013218953 0.000759097 -0.013409023 5 1 0.000167057 -0.000038823 0.000106475 6 1 -0.001068730 0.000534809 0.000704946 7 6 0.002684663 0.000265048 0.002292193 8 6 0.001196947 0.001667713 0.001635382 9 1 0.000328425 0.000015003 -0.000664526 10 6 -0.001317953 0.001846704 -0.000636222 11 6 -0.000314902 -0.001715780 0.001102745 12 1 0.000032313 0.000088222 0.000018017 13 1 0.000063898 -0.000006135 0.000007787 14 1 0.000049877 0.000121418 0.000039727 15 16 -0.009182875 -0.003112419 0.017164643 16 8 -0.023209392 0.014701852 0.011765049 17 8 -0.002494596 0.001310453 0.000654555 18 1 0.001398695 -0.000872893 -0.001209610 19 1 -0.000656458 -0.000350067 0.000621358 ------------------------------------------------------------------- Cartesian Forces: Max 0.023209392 RMS 0.006664692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001570 at pt 71 Maximum DWI gradient std dev = 0.005946724 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32836 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199709 1.977300 0.474556 2 6 0 -0.803383 0.980270 0.358679 3 6 0 -0.539884 -0.322858 0.878532 4 6 0 0.706878 -0.609169 1.489949 5 1 0 -2.139482 2.179053 -0.873918 6 1 0 0.803058 2.072651 1.376072 7 6 0 -1.962873 1.182763 -0.469062 8 6 0 -1.464017 -1.384660 0.568490 9 1 0 0.898862 -1.618965 1.836603 10 6 0 -2.562193 -1.152944 -0.212682 11 6 0 -2.820699 0.152285 -0.740957 12 1 0 -1.254724 -2.378417 0.961725 13 1 0 -3.259010 -1.956202 -0.453537 14 1 0 -3.701406 0.297290 -1.362382 15 16 0 2.002107 -0.272088 -0.232811 16 8 0 1.632762 1.188855 -0.382500 17 8 0 1.765612 -1.363911 -1.135020 18 1 0 0.125230 2.892141 -0.107318 19 1 0 1.174326 0.123230 2.141210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419046 0.000000 3 C 2.449678 1.427523 0.000000 4 C 2.824547 2.467180 1.417822 0.000000 5 H 2.707564 2.177507 3.448094 4.632906 0.000000 6 H 1.088968 2.192952 2.790968 2.685960 3.705714 7 C 2.489672 1.438950 2.471398 3.765145 1.089813 8 C 3.752277 2.464417 1.441378 2.482590 3.903440 9 H 3.908594 3.440628 2.160505 1.084764 5.568069 10 C 4.230701 2.823202 2.443262 3.725784 3.423174 11 C 3.732428 2.442196 2.837363 4.242706 2.142317 12 H 4.617898 3.442115 2.177898 2.693908 4.992285 13 H 5.319449 3.913140 3.440330 4.617348 4.304694 14 H 4.627686 3.439048 3.924475 5.328267 2.493839 15 S 2.967955 3.128744 2.774776 2.181547 4.855087 16 O 1.846573 2.554928 2.931871 2.756124 3.930879 17 O 4.025727 3.784978 3.233186 2.929337 5.279254 18 H 1.086765 2.175942 3.427900 3.892140 2.495013 19 H 2.676787 2.797010 2.175285 1.085844 4.929374 6 7 8 9 10 6 H 0.000000 7 C 3.441917 0.000000 8 C 4.212459 2.813722 0.000000 9 H 3.721464 4.621179 2.691877 0.000000 10 C 4.924786 2.424963 1.367448 4.049154 0.000000 11 C 4.615326 1.368093 2.432579 4.859658 1.431616 12 H 4.921195 3.902644 1.089032 2.445427 2.142543 13 H 6.006623 3.396073 2.143176 4.758820 1.090315 14 H 5.562484 2.145828 3.400460 5.921824 2.173199 15 S 3.086103 4.230068 3.727454 2.704386 4.648565 16 O 2.135902 3.596682 4.137317 3.653337 4.807339 17 O 4.363720 4.564061 3.651421 3.105937 4.430024 18 H 1.825229 2.722683 4.612314 4.972666 4.857577 19 H 2.126857 4.216414 3.421700 1.789947 4.596847 11 12 13 14 15 11 C 0.000000 12 H 3.428682 0.000000 13 H 2.172658 2.489658 0.000000 14 H 1.087584 4.306638 2.469805 0.000000 15 S 4.868035 4.058385 5.528500 5.842104 0.000000 16 O 4.586533 4.782253 5.816000 5.496217 1.514324 17 O 4.846482 3.814182 5.105101 5.718353 1.435962 18 H 4.072690 5.552108 5.922784 4.790780 3.681137 19 H 4.926252 3.680993 5.541770 6.006514 2.545089 16 17 18 19 16 O 0.000000 17 O 2.664685 0.000000 18 H 2.291193 4.675575 0.000000 19 H 2.777558 3.646216 3.717976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026338 0.8280447 0.6989205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8760859069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000041 -0.000048 -0.000010 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) = -0.166495007919E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-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=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-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 6 0.028971089 -0.013184189 -0.016750868 2 6 -0.001124258 -0.006457164 -0.003761112 3 6 -0.003279165 0.000034427 -0.005423260 4 6 0.016422990 0.000965249 -0.016693908 5 1 0.000202101 -0.000047539 0.000127322 6 1 -0.001389384 0.000733851 0.000835011 7 6 0.003287023 0.000459668 0.003038832 8 6 0.001496379 0.002067921 0.002145320 9 1 0.000403525 0.000015657 -0.000822056 10 6 -0.001781919 0.002343332 -0.000837918 11 6 -0.000449068 -0.002274528 0.001430653 12 1 0.000032883 0.000100380 0.000013938 13 1 0.000088508 -0.000017701 -0.000000966 14 1 0.000073633 0.000151270 0.000031259 15 16 -0.011042384 -0.004642522 0.021609575 16 8 -0.029516987 0.019766150 0.014929732 17 8 -0.003221378 0.001464051 0.000783832 18 1 0.001648704 -0.001034803 -0.001413957 19 1 -0.000822293 -0.000443509 0.000758573 ------------------------------------------------------------------- Cartesian Forces: Max 0.029516987 RMS 0.008489722 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 = 0.000003299 at pt 27 Maximum DWI gradient std dev = 0.004625106 at pt 12 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59408 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219653 1.968175 0.462898 2 6 0 -0.804149 0.975883 0.356012 3 6 0 -0.542134 -0.322930 0.874798 4 6 0 0.718058 -0.608557 1.478553 5 1 0 -2.137899 2.178702 -0.872922 6 1 0 0.792387 2.078943 1.383800 7 6 0 -1.960643 1.183120 -0.466938 8 6 0 -1.462999 -1.383265 0.569984 9 1 0 0.902173 -1.618879 1.829912 10 6 0 -2.563446 -1.151330 -0.213257 11 6 0 -2.821020 0.150701 -0.739957 12 1 0 -1.254518 -2.377664 0.961814 13 1 0 -3.258296 -1.956405 -0.453581 14 1 0 -3.700755 0.298522 -1.362167 15 16 0 1.999316 -0.273348 -0.227240 16 8 0 1.617527 1.199274 -0.374806 17 8 0 1.763930 -1.363181 -1.134620 18 1 0 0.138298 2.883906 -0.118545 19 1 0 1.167894 0.119914 2.147549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429770 0.000000 3 C 2.449316 1.422921 0.000000 4 C 2.814163 2.467318 1.426249 0.000000 5 H 2.717865 2.176223 3.443713 4.631926 0.000000 6 H 1.090116 2.195909 2.794464 2.690197 3.699909 7 C 2.496918 1.434459 2.465889 3.764370 1.089691 8 C 3.751658 2.458748 1.437085 2.486499 3.901933 9 H 3.898912 3.437543 2.162810 1.085404 5.564977 10 C 4.234872 2.818550 2.440453 3.731634 3.421310 11 C 3.741092 2.439230 2.832857 4.245389 2.144091 12 H 4.616105 3.437456 2.176464 2.699595 4.990701 13 H 5.323382 3.908528 3.436621 4.621821 4.304678 14 H 4.635537 3.435299 3.920089 5.330890 2.493382 15 S 2.944133 3.124128 2.770545 2.159564 4.852422 16 O 1.801946 2.539392 2.922798 2.740846 3.912879 17 O 4.004347 3.779979 3.230762 2.914101 5.276144 18 H 1.087776 2.180358 3.425422 3.883830 2.499494 19 H 2.674561 2.798436 2.177201 1.086545 4.928501 6 7 8 9 10 6 H 0.000000 7 C 3.436118 0.000000 8 C 4.211407 2.812328 0.000000 9 H 3.726252 4.617622 2.690161 0.000000 10 C 4.924111 2.424331 1.370491 4.050143 0.000000 11 C 4.613586 1.371378 2.431711 4.857757 1.427950 12 H 4.922321 3.901170 1.088956 2.445540 2.144290 13 H 6.005667 3.397161 2.144590 4.757916 1.090284 14 H 5.558647 2.147542 3.401348 5.920535 2.171528 15 S 3.096030 4.226113 3.722245 2.691850 4.646487 16 O 2.132456 3.579392 4.129379 3.648904 4.799163 17 O 4.374307 4.560909 3.649541 3.097816 4.429444 18 H 1.825606 2.723895 4.609443 4.965386 4.857109 19 H 2.135910 4.213514 3.416117 1.787429 4.594820 11 12 13 14 15 11 C 0.000000 12 H 3.426745 0.000000 13 H 2.170971 2.489162 0.000000 14 H 1.087626 4.306615 2.471031 0.000000 15 S 4.866039 4.053324 5.525070 5.840026 0.000000 16 O 4.575318 4.778041 5.808456 5.483644 1.528448 17 O 4.844519 3.812511 5.102792 5.716277 1.437527 18 H 4.076043 5.548984 5.922643 4.792612 3.666531 19 H 4.924437 3.675860 5.537882 6.004478 2.546673 16 17 18 19 16 O 0.000000 17 O 2.676738 0.000000 18 H 2.256496 4.659704 0.000000 19 H 2.780191 3.650681 3.719529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087426 0.8305048 0.7001713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1278719627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 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) = -0.215950363832E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-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=6.82D-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=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034233278 -0.015897751 -0.019910209 2 6 -0.001071337 -0.007000511 -0.004795691 3 6 -0.003542395 -0.000573599 -0.006242163 4 6 0.018862071 0.001079679 -0.019427429 5 1 0.000227916 -0.000050119 0.000143397 6 1 -0.001653870 0.000894694 0.000844661 7 6 0.003720455 0.000675905 0.003666243 8 6 0.001690591 0.002322690 0.002579904 9 1 0.000494124 0.000007066 -0.000985809 10 6 -0.002194594 0.002711644 -0.000950908 11 6 -0.000564452 -0.002678807 0.001740152 12 1 0.000022775 0.000102325 0.000011792 13 1 0.000107970 -0.000029388 -0.000008327 14 1 0.000096620 0.000179082 0.000022651 15 16 -0.012586199 -0.006017669 0.025564546 16 8 -0.034826855 0.024258873 0.017551964 17 8 -0.003908294 0.001695886 0.000941762 18 1 0.001817183 -0.001149533 -0.001548205 19 1 -0.000924985 -0.000530468 0.000801670 ------------------------------------------------------------------- Cartesian Forces: Max 0.034826855 RMS 0.010033077 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 = 0.000005440 at pt 28 Maximum DWI gradient std dev = 0.003864479 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85980 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239603 1.958817 0.451153 2 6 0 -0.804697 0.971892 0.353111 3 6 0 -0.544124 -0.323390 0.871157 4 6 0 0.728943 -0.607986 1.467251 5 1 0 -2.136376 2.178402 -0.871956 6 1 0 0.781485 2.085333 1.390136 7 6 0 -1.958500 1.183553 -0.464778 8 6 0 -1.462032 -1.381949 0.571503 9 1 0 0.905721 -1.618899 1.822963 10 6 0 -2.564749 -1.149756 -0.213793 11 6 0 -2.821357 0.149146 -0.738919 12 1 0 -1.254440 -2.377028 0.961894 13 1 0 -3.257566 -1.956648 -0.453655 14 1 0 -3.700052 0.299775 -1.362029 15 16 0 1.996585 -0.274704 -0.221609 16 8 0 1.602278 1.210053 -0.367140 17 8 0 1.762187 -1.362420 -1.134197 18 1 0 0.150550 2.876092 -0.129000 19 1 0 1.161817 0.116447 2.153014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440207 0.000000 3 C 2.449305 1.419163 0.000000 4 C 2.803638 2.467666 1.434233 0.000000 5 H 2.728390 2.174816 3.439865 4.630972 0.000000 6 H 1.091482 2.197987 2.797950 2.694935 3.693188 7 C 2.504321 1.430037 2.460907 3.763603 1.089568 8 C 3.751101 2.453640 1.432793 2.490332 3.900566 9 H 3.889168 3.434849 2.164793 1.086152 5.562054 10 C 4.239076 2.814348 2.437811 3.737356 3.419549 11 C 3.749754 2.436464 2.828679 4.247949 2.145875 12 H 4.614388 3.433388 2.174906 2.705311 4.989265 13 H 5.327263 3.904329 3.432992 4.626125 4.304728 14 H 4.643375 3.431695 3.916036 5.333372 2.492889 15 S 2.920310 3.119532 2.766172 2.137812 4.849954 16 O 1.757025 2.523690 2.914080 2.726347 3.894878 17 O 3.982740 3.774916 3.228017 2.899016 5.273044 18 H 1.088991 2.184240 3.423386 3.875740 2.503754 19 H 2.672291 2.799753 2.178726 1.087407 4.927493 6 7 8 9 10 6 H 0.000000 7 C 3.429495 0.000000 8 C 4.210175 2.811079 0.000000 9 H 3.731503 4.614246 2.688596 0.000000 10 C 4.922974 2.423812 1.373532 4.051250 0.000000 11 C 4.611092 1.374654 2.430889 4.855958 1.424342 12 H 4.923521 3.899851 1.088890 2.445914 2.146007 13 H 6.004259 3.398317 2.145967 4.757103 1.090231 14 H 5.553991 2.149215 3.402275 5.919343 2.169908 15 S 3.105474 4.222363 3.717129 2.679015 4.644518 16 O 2.127871 3.562216 4.121834 3.644820 4.791276 17 O 4.384181 4.557809 3.647654 3.089354 4.428853 18 H 1.825145 2.724982 4.606738 4.958366 4.856695 19 H 2.145495 4.210456 3.410418 1.784921 4.592640 11 12 13 14 15 11 C 0.000000 12 H 3.424843 0.000000 13 H 2.169337 2.488577 0.000000 14 H 1.087686 4.306612 2.472323 0.000000 15 S 4.864136 4.048409 5.521675 5.838001 0.000000 16 O 4.564240 4.774340 5.801170 5.471117 1.543100 17 O 4.842515 3.810914 5.100409 5.714093 1.439058 18 H 4.079273 5.546109 5.922502 4.794258 3.652936 19 H 4.922400 3.670761 5.533841 6.002242 2.547287 16 17 18 19 16 O 0.000000 17 O 2.689157 0.000000 18 H 2.222592 4.644651 0.000000 19 H 2.782294 3.654210 3.721007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147138 0.8329425 0.7013685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3814500812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 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) = -0.272346921132E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-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=5.32D-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=6.53D-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=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037735599 -0.018043894 -0.022226133 2 6 -0.000643326 -0.007020791 -0.005769207 3 6 -0.003333174 -0.001340356 -0.006766435 4 6 0.020342241 0.001076409 -0.021452701 5 1 0.000242351 -0.000045514 0.000156238 6 1 -0.001821587 0.000990006 0.000731587 7 6 0.003942222 0.000878412 0.004098977 8 6 0.001740588 0.002394001 0.002887015 9 1 0.000597781 -0.000011584 -0.001148557 10 6 -0.002503130 0.002904903 -0.000939240 11 6 -0.000643076 -0.002849826 0.002011693 12 1 0.000001461 0.000094362 0.000014447 13 1 0.000118489 -0.000038659 -0.000011681 14 1 0.000115438 0.000203688 0.000018008 15 16 -0.013784903 -0.007028345 0.028805671 16 8 -0.038531303 0.027599828 0.019319834 17 8 -0.004516352 0.002048534 0.001135551 18 1 0.001888941 -0.001209470 -0.001609321 19 1 -0.000948260 -0.000601706 0.000744253 ------------------------------------------------------------------- Cartesian Forces: Max 0.038531303 RMS 0.011136830 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003245621 at pt 24 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12553 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259423 1.949209 0.439310 2 6 0 -0.804895 0.968295 0.349943 3 6 0 -0.545745 -0.324235 0.867577 4 6 0 0.739569 -0.607486 1.455900 5 1 0 -2.134905 2.178170 -0.870982 6 1 0 0.770585 2.091640 1.394941 7 6 0 -1.956449 1.184051 -0.462605 8 6 0 -1.461144 -1.380735 0.573036 9 1 0 0.909674 -1.619065 1.815532 10 6 0 -2.566087 -1.148242 -0.214252 11 6 0 -2.821699 0.147677 -0.737827 12 1 0 -1.254526 -2.376512 0.962005 13 1 0 -3.256854 -1.956912 -0.453728 14 1 0 -3.699309 0.301077 -1.361914 15 16 0 1.993850 -0.276116 -0.215828 16 8 0 1.587044 1.221083 -0.359528 17 8 0 1.760351 -1.361551 -1.133721 18 1 0 0.162065 2.868621 -0.138855 19 1 0 1.156252 0.112823 2.157446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450155 0.000000 3 C 2.449542 1.416241 0.000000 4 C 2.792970 2.468116 1.441661 0.000000 5 H 2.738995 2.173334 3.436575 4.629996 0.000000 6 H 1.093071 2.199105 2.801301 2.699992 3.685617 7 C 2.511773 1.425784 2.456500 3.762815 1.089445 8 C 3.750568 2.449158 1.428601 2.494092 3.899353 9 H 3.879355 3.432511 2.166437 1.086997 5.559300 10 C 4.243212 2.810666 2.435390 3.742885 3.417927 11 C 3.758255 2.433958 2.824887 4.250333 2.147631 12 H 4.612712 3.429945 2.173276 2.711051 4.987989 13 H 5.330994 3.900619 3.429518 4.630229 4.304855 14 H 4.651054 3.428303 3.912366 5.335653 2.492358 15 S 2.896466 3.114744 2.761454 2.116058 4.847614 16 O 1.711983 2.507713 2.905613 2.712500 3.876920 17 O 3.960851 3.769606 3.224795 2.883877 5.269884 18 H 1.090446 2.187504 3.421729 3.867826 2.507749 19 H 2.669945 2.800892 2.179811 1.088410 4.926332 6 7 8 9 10 6 H 0.000000 7 C 3.422120 0.000000 8 C 4.208744 2.809984 0.000000 9 H 3.737054 4.611077 2.687261 0.000000 10 C 4.921353 2.423413 1.376509 4.052483 0.000000 11 C 4.607840 1.377852 2.430127 4.854293 1.420871 12 H 4.924722 3.898694 1.088833 2.446629 2.147655 13 H 6.002384 3.399527 2.147278 4.756431 1.090163 14 H 5.548542 2.150805 3.403220 5.918263 2.168374 15 S 3.114036 4.218749 3.712071 2.665591 4.642589 16 O 2.121941 3.545185 4.114679 3.640901 4.783650 17 O 4.392982 4.554678 3.645740 3.080269 4.428204 18 H 1.823877 2.725929 4.604197 4.951553 4.856304 19 H 2.155428 4.207268 3.404678 1.782454 4.590321 11 12 13 14 15 11 C 0.000000 12 H 3.423009 0.000000 13 H 2.167803 2.487907 0.000000 14 H 1.087757 4.306628 2.473678 0.000000 15 S 4.862262 4.043624 5.518294 5.835985 0.000000 16 O 4.553276 4.771128 5.794124 5.458637 1.558123 17 O 4.840422 3.809422 5.097960 5.711768 1.440562 18 H 4.082297 5.543468 5.922324 4.795661 3.640156 19 H 4.920154 3.665749 5.529696 5.999817 2.546620 16 17 18 19 16 O 0.000000 17 O 2.701742 0.000000 18 H 2.189439 4.630188 0.000000 19 H 2.783699 3.656569 3.722342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206511 0.8353890 0.7025316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6414934480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 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) = -0.333016010663E-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=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-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=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039123308 -0.019354226 -0.023485528 2 6 0.000112067 -0.006653956 -0.006607686 3 6 -0.002706057 -0.002131242 -0.007041425 4 6 0.020883079 0.000945546 -0.022734671 5 1 0.000245175 -0.000034343 0.000168040 6 1 -0.001877115 0.001011989 0.000526013 7 6 0.003962264 0.001041711 0.004313004 8 6 0.001648060 0.002284940 0.003049582 9 1 0.000705514 -0.000039589 -0.001299075 10 6 -0.002686714 0.002923683 -0.000798367 11 6 -0.000679549 -0.002773917 0.002238247 12 1 -0.000029358 0.000078722 0.000023630 13 1 0.000118007 -0.000043377 -0.000009382 14 1 0.000127754 0.000224270 0.000020305 15 16 -0.014629748 -0.007596220 0.031242442 16 8 -0.040248927 0.029448118 0.020028887 17 8 -0.005029370 0.002531329 0.001362932 18 1 0.001857426 -0.001210417 -0.001602332 19 1 -0.000895817 -0.000653021 0.000605386 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248927 RMS 0.011719093 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002859701 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39125 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278959 1.939395 0.427380 2 6 0 -0.804646 0.965037 0.346464 3 6 0 -0.546927 -0.325451 0.863991 4 6 0 0.750019 -0.607091 1.444332 5 1 0 -2.133478 2.178024 -0.869955 6 1 0 0.759850 2.097740 1.398163 7 6 0 -1.954477 1.184607 -0.460425 8 6 0 -1.460353 -1.379642 0.574581 9 1 0 0.914173 -1.619422 1.807419 10 6 0 -2.567457 -1.146791 -0.214600 11 6 0 -2.822041 0.146337 -0.736655 12 1 0 -1.254813 -2.376115 0.962192 13 1 0 -3.256192 -1.957177 -0.453765 14 1 0 -3.698535 0.302462 -1.361765 15 16 0 1.991049 -0.277564 -0.209790 16 8 0 1.571893 1.232269 -0.352028 17 8 0 1.758380 -1.360496 -1.133165 18 1 0 0.172837 2.861466 -0.148251 19 1 0 1.151303 0.109012 2.160753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459494 0.000000 3 C 2.449948 1.414076 0.000000 4 C 2.782208 2.468579 1.448512 0.000000 5 H 2.749522 2.171821 3.433816 4.628967 0.000000 6 H 1.094874 2.199258 2.804437 2.705244 3.677248 7 C 2.519155 1.421757 2.452661 3.761991 1.089327 8 C 3.750051 2.445304 1.424578 2.497807 3.898303 9 H 3.869520 3.430475 2.167771 1.087930 5.556717 10 C 4.247207 2.807510 2.433207 3.748196 3.416463 11 C 3.766462 2.431728 2.821488 4.252525 2.149335 12 H 4.611086 3.427108 2.171628 2.716847 4.986882 13 H 5.334510 3.897407 3.426241 4.634137 4.305066 14 H 4.658439 3.425149 3.909079 5.337706 2.491789 15 S 2.872655 3.109564 2.756197 2.094006 4.845354 16 O 1.667088 2.491434 2.897342 2.699191 3.859077 17 O 3.938688 3.763842 3.220930 2.868431 5.266589 18 H 1.092166 2.190128 3.420400 3.860097 2.511382 19 H 2.667559 2.801814 2.180444 1.089538 4.925016 6 7 8 9 10 6 H 0.000000 7 C 3.414050 0.000000 8 C 4.207110 2.809051 0.000000 9 H 3.742807 4.608129 2.686216 0.000000 10 C 4.919244 2.423136 1.379387 4.053849 0.000000 11 C 4.603843 1.380932 2.429434 4.852784 1.417580 12 H 4.925883 3.897706 1.088782 2.447753 2.149212 13 H 6.000050 3.400781 2.148507 4.755942 1.090084 14 H 5.542331 2.152285 3.404170 5.917301 2.166947 15 S 3.121448 4.215203 3.707019 2.651297 4.640642 16 O 2.114622 3.528358 4.107943 3.637025 4.776299 17 O 4.400463 4.551421 3.643762 3.070303 4.427448 18 H 1.821883 2.726679 4.601825 4.944955 4.855897 19 H 2.165599 4.203968 3.398937 1.780044 4.587866 11 12 13 14 15 11 C 0.000000 12 H 3.421264 0.000000 13 H 2.166400 2.487159 0.000000 14 H 1.087833 4.306661 2.475097 0.000000 15 S 4.860362 4.038946 5.514904 5.833939 0.000000 16 O 4.542449 4.768425 5.787342 5.446240 1.573378 17 O 4.838184 3.808062 5.095444 5.709257 1.442046 18 H 4.085027 5.541076 5.922070 4.796733 3.628111 19 H 4.917706 3.660847 5.525473 5.997207 2.544423 16 17 18 19 16 O 0.000000 17 O 2.714292 0.000000 18 H 2.157120 4.616163 0.000000 19 H 2.784362 3.657580 3.723560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266519 0.8378720 0.7036749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9116412711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 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) = -0.395010504095E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-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=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038243977 -0.019591220 -0.023557450 2 6 0.001071203 -0.006079119 -0.007264624 3 6 -0.001779753 -0.002834749 -0.007145699 4 6 0.020606798 0.000688349 -0.023297130 5 1 0.000237231 -0.000018051 0.000180878 6 1 -0.001825572 0.000967643 0.000273315 7 6 0.003816629 0.001149600 0.004317098 8 6 0.001439732 0.002023381 0.003072869 9 1 0.000805463 -0.000076160 -0.001425498 10 6 -0.002747365 0.002796714 -0.000542659 11 6 -0.000676676 -0.002480010 0.002420905 12 1 -0.000066745 0.000058237 0.000040208 13 1 0.000105756 -0.000041952 -0.000000430 14 1 0.000132011 0.000240301 0.000031329 15 16 -0.015097221 -0.007739520 0.032855543 16 8 -0.039757374 0.029642716 0.019548521 17 8 -0.005447867 0.003128888 0.001613680 18 1 0.001722767 -0.001150269 -0.001535419 19 1 -0.000782994 -0.000684778 0.000414562 ------------------------------------------------------------------- Cartesian Forces: Max 0.039757374 RMS 0.011747820 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= -0.0023970391 Current lowest Hessian eigenvalue = 0.0002621631 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621085 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65697 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298004 1.929492 0.415400 2 6 0 -0.803868 0.962019 0.342602 3 6 0 -0.547605 -0.327035 0.860284 4 6 0 0.760431 -0.606847 1.432327 5 1 0 -2.132087 2.177983 -0.868810 6 1 0 0.749367 2.103572 1.399820 7 6 0 -1.952563 1.185215 -0.458235 8 6 0 -1.459671 -1.378686 0.576147 9 1 0 0.919359 -1.620035 1.798398 10 6 0 -2.568867 -1.145396 -0.214799 11 6 0 -2.822382 0.145160 -0.735368 12 1 0 -1.255349 -2.375840 0.962511 13 1 0 -3.255623 -1.957417 -0.453724 14 1 0 -3.697746 0.303970 -1.361517 15 16 0 1.988119 -0.279044 -0.203350 16 8 0 1.556949 1.243517 -0.344743 17 8 0 1.756209 -1.359161 -1.132493 18 1 0 0.182782 2.854647 -0.157317 19 1 0 1.147040 0.104938 2.162877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468136 0.000000 3 C 2.450488 1.412560 0.000000 4 C 2.771461 2.468982 1.454816 0.000000 5 H 2.759762 2.170312 3.431540 4.627870 0.000000 6 H 1.096866 2.198497 2.807328 2.710637 3.668106 7 C 2.526309 1.417977 2.449347 3.761124 1.089215 8 C 3.749573 2.442032 1.420763 2.501526 3.897428 9 H 3.859780 3.428681 2.168845 1.088951 5.554301 10 C 4.251004 2.804838 2.431258 3.753303 3.415166 11 C 3.774244 2.429749 2.818453 4.254523 2.150973 12 H 4.609568 3.424825 2.170013 2.722762 4.985952 13 H 5.337761 3.894656 3.423174 4.637878 4.305365 14 H 4.665380 3.422219 3.906142 5.339522 2.491179 15 S 2.849030 3.103787 2.750185 2.071259 4.843131 16 O 1.622751 2.474902 2.889269 2.686311 3.841466 17 O 3.916321 3.757363 3.216210 2.852342 5.263057 18 H 1.094163 2.192131 3.419368 3.852608 2.514501 19 H 2.665246 2.802504 2.180636 1.090783 4.923548 6 7 8 9 10 6 H 0.000000 7 C 3.405316 0.000000 8 C 4.205283 2.808288 0.000000 9 H 3.748734 4.605405 2.685503 0.000000 10 C 4.916652 2.422982 1.382149 4.055362 0.000000 11 C 4.599108 1.383872 2.428818 4.851443 1.414495 12 H 4.926993 3.896889 1.088734 2.449347 2.150670 13 H 5.997266 3.402076 2.149653 4.755665 1.089998 14 H 5.535374 2.153642 3.405121 5.916461 2.165639 15 S 3.127542 4.211650 3.701903 2.635811 4.638623 16 O 2.106035 3.511831 4.101705 3.633112 4.769292 17 O 4.406457 4.547908 3.641664 3.059166 4.426527 18 H 1.819288 2.727133 4.599645 4.938638 4.855432 19 H 2.175991 4.200568 3.393198 1.777700 4.585264 11 12 13 14 15 11 C 0.000000 12 H 3.419624 0.000000 13 H 2.165144 2.486341 0.000000 14 H 1.087908 4.306714 2.476577 0.000000 15 S 4.858386 4.034337 5.511484 5.831836 0.000000 16 O 4.531834 4.766307 5.780891 5.434003 1.588739 17 O 4.835719 3.806856 5.092847 5.706494 1.443518 18 H 4.087355 5.538974 5.921693 4.797348 3.616819 19 H 4.915054 3.656038 5.521172 5.994407 2.540451 16 17 18 19 16 O 0.000000 17 O 2.726571 0.000000 18 H 2.125842 4.602480 0.000000 19 H 2.784340 3.657067 3.724781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328173 0.8404212 0.7048082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1948226231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000026 -0.000045 -0.000130 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) = -0.455304790341E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-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=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-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 6 0.035057423 -0.018557829 -0.022360846 2 6 0.002082647 -0.005450464 -0.007710532 3 6 -0.000680412 -0.003382769 -0.007153459 4 6 0.019645235 0.000311319 -0.023168290 5 1 0.000219540 0.000001790 0.000196355 6 1 -0.001684065 0.000872108 0.000020662 7 6 0.003543006 0.001191225 0.004131113 8 6 0.001151509 0.001645408 0.002970062 9 1 0.000885065 -0.000120507 -0.001516954 10 6 -0.002697850 0.002561760 -0.000192887 11 6 -0.000642363 -0.002015204 0.002562892 12 1 -0.000107394 0.000035760 0.000064377 13 1 0.000081537 -0.000033169 0.000016136 14 1 0.000127009 0.000251275 0.000052147 15 16 -0.015129451 -0.007524305 0.033638105 16 8 -0.036931343 0.028131416 0.017795539 17 8 -0.005781208 0.003811320 0.001870898 18 1 0.001490232 -0.001028944 -0.001417085 19 1 -0.000629116 -0.000700189 0.000201765 ------------------------------------------------------------------- Cartesian Forces: Max 0.036931343 RMS 0.011219646 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560502 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92268 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316237 1.919712 0.403445 2 6 0 -0.802472 0.959103 0.338232 3 6 0 -0.547695 -0.329014 0.856281 4 6 0 0.771004 -0.606824 1.419582 5 1 0 -2.130726 2.178078 -0.867453 6 1 0 0.739145 2.109133 1.399972 7 6 0 -1.950676 1.185876 -0.456017 8 6 0 -1.459109 -1.377886 0.577752 9 1 0 0.925406 -1.621014 1.788149 10 6 0 -2.570339 -1.144040 -0.214796 11 6 0 -2.822726 0.144183 -0.733904 12 1 0 -1.256200 -2.375691 0.963042 13 1 0 -3.255206 -1.957588 -0.453538 14 1 0 -3.696961 0.305659 -1.361075 15 16 0 1.984991 -0.280570 -0.196296 16 8 0 1.542428 1.254723 -0.337851 17 8 0 1.753731 -1.357417 -1.131661 18 1 0 0.191712 2.848241 -0.166181 19 1 0 1.143525 0.100455 2.163751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475985 0.000000 3 C 2.451165 1.411570 0.000000 4 C 2.760930 2.469265 1.460635 0.000000 5 H 2.769398 2.168834 3.429688 4.626689 0.000000 6 H 1.098998 2.196917 2.810003 2.716215 3.658160 7 C 2.532999 1.414437 2.446502 3.760211 1.089111 8 C 3.749186 2.439275 1.417176 2.505318 3.896739 9 H 3.850355 3.427072 2.169717 1.090075 5.552051 10 C 4.254541 2.802572 2.429519 3.758240 3.414043 11 C 3.781422 2.427961 2.815735 4.256337 2.152540 12 H 4.608275 3.423027 2.168471 2.728897 4.985211 13 H 5.340701 3.892287 3.420307 4.641499 4.305754 14 H 4.671665 3.419459 3.903505 5.341104 2.490523 15 S 2.825893 3.097170 2.743131 2.047259 4.840923 16 O 1.579643 2.458258 2.881456 2.673766 3.824281 17 O 3.893908 3.749803 3.210310 2.835134 5.259139 18 H 1.096424 2.193554 3.418640 3.845478 2.516868 19 H 2.663228 2.802980 2.180401 1.092155 4.921935 6 7 8 9 10 6 H 0.000000 7 C 3.395915 0.000000 8 C 4.203293 2.807703 0.000000 9 H 3.754913 4.602908 2.685160 0.000000 10 C 4.913583 2.422949 1.384792 4.057034 0.000000 11 C 4.593624 1.386657 2.428289 4.850275 1.411627 12 H 4.928079 3.896253 1.088685 2.451478 2.152029 13 H 5.994044 3.403406 2.150716 4.755624 1.089909 14 H 5.527652 2.154860 3.406076 5.915738 2.164453 15 S 3.132233 4.208015 3.696631 2.618689 4.636481 16 O 2.096498 3.495779 4.096118 3.629112 4.762779 17 O 4.410841 4.543948 3.639348 3.046456 4.425353 18 H 1.816260 2.727139 4.597695 4.932743 4.854853 19 H 2.186703 4.197071 3.387416 1.775418 4.582471 11 12 13 14 15 11 C 0.000000 12 H 3.418098 0.000000 13 H 2.164044 2.485465 0.000000 14 H 1.087982 4.306794 2.478116 0.000000 15 S 4.856292 4.029754 5.508015 5.829661 0.000000 16 O 4.521584 4.764929 5.774913 5.422075 1.604066 17 O 4.832904 3.805831 5.090138 5.703375 1.444987 18 H 4.089141 5.537244 5.921133 4.797319 3.606413 19 H 4.912175 3.651258 5.516755 5.991395 2.534377 16 17 18 19 16 O 0.000000 17 O 2.738259 0.000000 18 H 2.095996 4.589076 0.000000 19 H 2.783787 3.654789 3.726240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392647 0.8430710 0.7059365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4933787681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000029 -0.000049 -0.000163 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) = -0.510932441305E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-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=5.39D-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=5.37D-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 6 0.029629898 -0.016129863 -0.019872494 2 6 0.002993491 -0.004869920 -0.007918385 3 6 0.000481251 -0.003746124 -0.007118134 4 6 0.018088503 -0.000178162 -0.022341027 5 1 0.000192712 0.000023682 0.000215409 6 1 -0.001474661 0.000743932 -0.000190756 7 6 0.003166467 0.001157051 0.003771605 8 6 0.000819930 0.001185681 0.002751928 9 1 0.000931122 -0.000172291 -0.001562728 10 6 -0.002553961 0.002255233 0.000230768 11 6 -0.000588529 -0.001431542 0.002664928 12 1 -0.000147922 0.000013791 0.000095810 13 1 0.000045074 -0.000016058 0.000041840 14 1 0.000111226 0.000256351 0.000083533 15 16 -0.014621981 -0.007027003 0.033550443 16 8 -0.031748090 0.024949949 0.014747902 17 8 -0.006041143 0.004538971 0.002110126 18 1 0.001170626 -0.000849791 -0.001254842 19 1 -0.000454014 -0.000703887 -0.000005923 ------------------------------------------------------------------- Cartesian Forces: Max 0.033550443 RMS 0.010161037 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787545 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18834 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333099 1.910448 0.391667 2 6 0 -0.800341 0.956099 0.333151 3 6 0 -0.547050 -0.331472 0.851701 4 6 0 0.781998 -0.607148 1.405669 5 1 0 -2.129399 2.178357 -0.865728 6 1 0 0.729123 2.114489 1.398700 7 6 0 -1.948779 1.186587 -0.453751 8 6 0 -1.458682 -1.377281 0.579423 9 1 0 0.932551 -1.622559 1.776193 10 6 0 -2.571916 -1.142692 -0.214499 11 6 0 -2.823085 0.143459 -0.732166 12 1 0 -1.257480 -2.375680 0.963923 13 1 0 -3.255057 -1.957617 -0.453081 14 1 0 -3.696230 0.307617 -1.360281 15 16 0 1.981590 -0.282180 -0.188303 16 8 0 1.528736 1.265725 -0.331673 17 8 0 1.750764 -1.355055 -1.130597 18 1 0 0.199273 2.842411 -0.174981 19 1 0 1.140837 0.095291 2.163264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482866 0.000000 3 C 2.452040 1.410990 0.000000 4 C 2.751000 2.469379 1.466031 0.000000 5 H 2.777897 2.167400 3.428212 4.625421 0.000000 6 H 1.101173 2.194657 2.812570 2.722159 3.647309 7 C 2.538833 1.411116 2.444086 3.759265 1.089016 8 C 3.748986 2.436950 1.413833 2.509270 3.896265 9 H 3.841666 3.425604 2.170439 1.091336 5.549977 10 C 4.257724 2.800593 2.427950 3.763043 3.413105 11 C 3.787710 2.426268 2.813278 4.257978 2.154031 12 H 4.607419 3.421638 2.167046 2.735382 4.984689 13 H 5.343257 3.890185 3.417617 4.645055 4.306236 14 H 4.676952 3.416785 3.901107 5.342453 2.489822 15 S 2.803838 3.089399 2.734603 2.021230 4.838738 16 O 1.538972 2.441814 2.874074 2.661509 3.807895 17 O 3.871766 3.740605 3.202683 2.816118 5.254601 18 H 1.098888 2.194447 3.418276 3.838943 2.518097 19 H 2.661916 2.803298 2.179745 1.093680 4.920204 6 7 8 9 10 6 H 0.000000 7 C 3.385814 0.000000 8 C 4.201209 2.807323 0.000000 9 H 3.761570 4.600654 2.685222 0.000000 10 C 4.910040 2.423031 1.387312 4.058869 0.000000 11 C 4.587344 1.389259 2.427861 4.849277 1.408989 12 H 4.929223 3.895823 1.088634 2.454223 2.153295 13 H 5.990395 3.404759 2.151701 4.755837 1.089819 14 H 5.519104 2.155915 3.407045 5.915122 2.163399 15 S 3.135486 4.204229 3.691086 2.599296 4.634175 16 O 2.086617 3.480556 4.091484 3.625014 4.757052 17 O 4.413482 4.539238 3.636648 3.031577 4.423788 18 H 1.813032 2.726462 4.596057 4.927548 4.854080 19 H 2.198006 4.193498 3.381497 1.773193 4.579399 11 12 13 14 15 11 C 0.000000 12 H 3.416709 0.000000 13 H 2.163102 2.484550 0.000000 14 H 1.088053 4.306914 2.479704 0.000000 15 S 4.854055 4.025163 5.504513 5.827438 0.000000 16 O 4.512008 4.764598 5.769692 5.410755 1.619149 17 O 4.829533 3.805026 5.087274 5.699735 1.446464 18 H 4.090164 5.536037 5.920304 4.796359 3.597208 19 H 4.909024 3.646374 5.512130 5.988128 2.525711 16 17 18 19 16 O 0.000000 17 O 2.748830 0.000000 18 H 2.068323 4.575920 0.000000 19 H 2.783002 3.650347 3.728352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461380 0.8458625 0.7070565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8084617242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000028 -0.000053 -0.000197 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) = -0.559219623895E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-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=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-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=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022265201 -0.012350112 -0.016206074 2 6 0.003657431 -0.004381777 -0.007849926 3 6 0.001603644 -0.003920168 -0.007067160 4 6 0.015963119 -0.000774437 -0.020739597 5 1 0.000156588 0.000046011 0.000237713 6 1 -0.001220132 0.000602972 -0.000330313 7 6 0.002695479 0.001037338 0.003246446 8 6 0.000481939 0.000675323 0.002421142 9 1 0.000927969 -0.000231759 -0.001549685 10 6 -0.002332949 0.001909288 0.000709209 11 6 -0.000534058 -0.000786113 0.002721345 12 1 -0.000184595 -0.000005569 0.000133208 13 1 -0.000004356 0.000010100 0.000079350 14 1 0.000082174 0.000253850 0.000126128 15 16 -0.013410605 -0.006307257 0.032478766 16 8 -0.024417386 0.020287627 0.010533169 17 8 -0.006235985 0.005258857 0.002294448 18 1 0.000785001 -0.000623453 -0.001056243 19 1 -0.000278477 -0.000700723 -0.000181926 ------------------------------------------------------------------- Cartesian Forces: Max 0.032478766 RMS 0.008660399 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003419837 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45387 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347555 1.902430 0.380379 2 6 0 -0.797313 0.952752 0.327052 3 6 0 -0.545404 -0.334582 0.846087 4 6 0 0.793664 -0.608066 1.390096 5 1 0 -2.128149 2.178906 -0.863377 6 1 0 0.719223 2.119781 1.396092 7 6 0 -1.946854 1.187332 -0.451438 8 6 0 -1.458415 -1.376950 0.581175 9 1 0 0.941038 -1.625047 1.761868 10 6 0 -2.573666 -1.141307 -0.213734 11 6 0 -2.823496 0.143082 -0.729995 12 1 0 -1.259372 -2.375832 0.965383 13 1 0 -3.255410 -1.957358 -0.452082 14 1 0 -3.695685 0.309967 -1.358839 15 16 0 1.977880 -0.283925 -0.178909 16 8 0 1.516671 1.276209 -0.326802 17 8 0 1.746997 -1.351723 -1.129203 18 1 0 0.204793 2.837483 -0.183830 19 1 0 1.139086 0.088961 2.161276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488440 0.000000 3 C 2.453259 1.410704 0.000000 4 C 2.742468 2.469296 1.471000 0.000000 5 H 2.784327 2.166033 3.427094 4.624105 0.000000 6 H 1.103200 2.191959 2.815259 2.728869 3.635412 7 C 2.543147 1.408019 2.442101 3.758342 1.088936 8 C 3.749158 2.434984 1.410780 2.513443 3.896074 9 H 3.834558 3.424268 2.171052 1.092788 5.548142 10 C 4.260380 2.798743 2.426495 3.767695 3.412380 11 C 3.792598 2.424527 2.811032 4.259443 2.155430 12 H 4.607383 3.420591 2.165799 2.742323 4.984454 13 H 5.345307 3.888191 3.415081 4.648570 4.306804 14 H 4.680663 3.414083 3.898900 5.343565 2.489093 15 S 2.784046 3.080108 2.723994 1.992288 4.836684 16 O 1.503028 2.426247 2.867485 2.649712 3.793085 17 O 3.850557 3.728914 3.192405 2.794411 5.249073 18 H 1.101380 2.194864 3.418409 3.833513 2.517563 19 H 2.662102 2.803597 2.178673 1.095392 4.918457 6 7 8 9 10 6 H 0.000000 7 C 3.375025 0.000000 8 C 4.199205 2.807206 0.000000 9 H 3.769182 4.598709 2.685696 0.000000 10 C 4.906053 2.423212 1.389674 4.060807 0.000000 11 C 4.580223 1.391601 2.427574 4.848441 1.406626 12 H 4.930607 3.895658 1.088577 2.457615 2.154470 13 H 5.986360 3.406082 2.152599 4.756278 1.089735 14 H 5.509672 2.156747 3.408038 5.914583 2.162496 15 S 3.137299 4.200286 3.685181 2.576872 4.631726 16 O 2.077475 3.466906 4.088376 3.620938 4.752686 17 O 4.414156 4.533288 3.633276 3.013730 4.421593 18 H 1.809942 2.724738 4.594883 4.923615 4.852989 19 H 2.210435 4.189954 3.375296 1.771038 4.575889 11 12 13 14 15 11 C 0.000000 12 H 3.415512 0.000000 13 H 2.162321 2.483646 0.000000 14 H 1.088122 4.307105 2.481293 0.000000 15 S 4.851726 4.020607 5.501120 5.825314 0.000000 16 O 4.503731 4.765875 5.765796 5.400684 1.633586 17 O 4.825268 3.804516 5.084226 5.695326 1.447950 18 H 4.090064 5.535624 5.919076 4.794029 3.589854 19 H 4.905551 3.641149 5.507146 5.984569 2.513780 16 17 18 19 16 O 0.000000 17 O 2.757340 0.000000 18 H 2.044271 4.563066 0.000000 19 H 2.782565 3.643128 3.731863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535838 0.8488251 0.7081424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1369233087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.000017 -0.000058 -0.000230 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) = -0.598316874343E-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=9.78D-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=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-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=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-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 6 0.013859903 -0.007657019 -0.011814670 2 6 0.003941003 -0.003968672 -0.007452273 3 6 0.002561064 -0.003909303 -0.006993339 4 6 0.013242061 -0.001468147 -0.018200466 5 1 0.000110712 0.000065945 0.000260112 6 1 -0.000943445 0.000470101 -0.000384133 7 6 0.002130300 0.000825792 0.002563252 8 6 0.000181417 0.000148756 0.001971861 9 1 0.000855156 -0.000299028 -0.001459377 10 6 -0.002060779 0.001554736 0.001215834 11 6 -0.000512001 -0.000155822 0.002716960 12 1 -0.000212272 -0.000020541 0.000172360 13 1 -0.000067508 0.000044911 0.000132646 14 1 0.000036178 0.000240729 0.000179760 15 16 -0.011271239 -0.005383607 0.030204586 16 8 -0.015737003 0.014693117 0.005652361 17 8 -0.006362195 0.005890445 0.002363851 18 1 0.000377950 -0.000377280 -0.000834591 19 1 -0.000129300 -0.000695113 -0.000294732 ------------------------------------------------------------------- Cartesian Forces: Max 0.030204586 RMS 0.006931792 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 = 0.000005855 at pt 33 Maximum DWI gradient std dev = 0.004434691 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71904 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357974 1.896835 0.370128 2 6 0 -0.793263 0.948787 0.319637 3 6 0 -0.542396 -0.338568 0.838821 4 6 0 0.805861 -0.610040 1.372819 5 1 0 -2.127135 2.179835 -0.860052 6 1 0 0.709554 2.125204 1.392248 7 6 0 -1.944961 1.188045 -0.449184 8 6 0 -1.458339 -1.377059 0.582941 9 1 0 0.950733 -1.629141 1.744714 10 6 0 -2.575680 -1.139849 -0.212203 11 6 0 -2.824057 0.143188 -0.727185 12 1 0 -1.262110 -2.376194 0.967751 13 1 0 -3.256744 -1.956541 -0.449977 14 1 0 -3.695670 0.312810 -1.356213 15 16 0 1.974056 -0.285810 -0.167715 16 8 0 1.507619 1.285577 -0.324157 17 8 0 1.741971 -1.346917 -1.127390 18 1 0 0.207238 2.833994 -0.192727 19 1 0 1.138279 0.080730 2.157890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492211 0.000000 3 C 2.455070 1.410591 0.000000 4 C 2.736862 2.469075 1.475347 0.000000 5 H 2.787329 2.164800 3.426356 4.622941 0.000000 6 H 1.104758 2.189272 2.818480 2.737008 3.622519 7 C 2.545028 1.405254 2.440633 3.757636 1.088874 8 C 3.750022 2.433354 1.408151 2.517702 3.896281 9 H 3.830581 3.423167 2.171556 1.094468 5.546744 10 C 4.262264 2.796831 2.425066 3.771978 3.411920 11 C 3.795352 2.422591 2.808992 4.260713 2.156683 12 H 4.608753 3.419849 2.164840 2.749524 4.984630 13 H 5.346707 3.886126 3.412700 4.651925 4.307410 14 H 4.682032 3.411291 3.896871 5.344441 2.488425 15 S 2.768563 3.069170 2.710799 1.960371 4.835133 16 O 1.475585 2.412874 2.862329 2.639234 3.781312 17 O 3.831441 3.713699 3.178221 2.769538 5.242083 18 H 1.103537 2.194886 3.419238 3.830229 2.514467 19 H 2.665184 2.804203 2.177252 1.097270 4.917026 6 7 8 9 10 6 H 0.000000 7 C 3.363865 0.000000 8 C 4.197687 2.807462 0.000000 9 H 3.778558 4.597256 2.686426 0.000000 10 C 4.901795 2.423439 1.391753 4.062575 0.000000 11 C 4.572394 1.393492 2.427502 4.847728 1.404664 12 H 4.932569 3.895869 1.088511 2.461388 2.155530 13 H 5.982136 3.407227 2.153365 4.756755 1.089665 14 H 5.499528 2.157248 3.409051 5.914049 2.161793 15 S 3.137745 4.196448 3.679082 2.551296 4.629413 16 O 2.070731 3.456220 4.087708 3.617447 4.750638 17 O 4.412492 4.525425 3.628791 2.992439 4.418434 18 H 1.807444 2.721558 4.594428 4.921995 4.851437 19 H 2.224834 4.186807 3.368685 1.769053 4.571723 11 12 13 14 15 11 C 0.000000 12 H 3.414641 0.000000 13 H 2.161695 2.482866 0.000000 14 H 1.088190 4.307408 2.482715 0.000000 15 S 4.849632 4.016436 5.498389 5.823802 0.000000 16 O 4.497877 4.769590 5.764227 5.393110 1.646601 17 O 4.819667 3.804410 5.081110 5.689903 1.449409 18 H 4.088377 5.536402 5.917311 4.789860 3.585450 19 H 4.901802 3.635213 5.501606 5.980790 2.498263 16 17 18 19 16 O 0.000000 17 O 2.762269 0.000000 18 H 2.026292 4.550716 0.000000 19 H 2.783635 3.632587 3.738007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615860 0.8518943 0.7091128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4626304469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000020 -0.000064 -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) = -0.628081358277E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=5.18D-03 Max=6.80D-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=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-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 6 0.006359188 -0.003212385 -0.007748827 2 6 0.003770162 -0.003551375 -0.006703280 3 6 0.003153719 -0.003716624 -0.006828869 4 6 0.009958223 -0.002213744 -0.014578566 5 1 0.000057298 0.000077625 0.000272698 6 1 -0.000674196 0.000365735 -0.000366999 7 6 0.001501823 0.000537275 0.001772073 8 6 -0.000025562 -0.000336403 0.001405126 9 1 0.000693326 -0.000369621 -0.001273589 10 6 -0.001794471 0.001226310 0.001692235 11 6 -0.000574773 0.000338801 0.002632268 12 1 -0.000222967 -0.000029854 0.000201412 13 1 -0.000141863 0.000083790 0.000204096 14 1 -0.000028828 0.000213656 0.000240417 15 16 -0.008046050 -0.004223374 0.026501670 16 8 -0.007587391 0.009352642 0.001274947 17 8 -0.006388647 0.006312948 0.002230988 18 1 0.000036086 -0.000166951 -0.000622776 19 1 -0.000045077 -0.000688451 -0.000305023 ------------------------------------------------------------------- Cartesian Forces: Max 0.026501670 RMS 0.005320951 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 = 0.000003895 at pt 33 Maximum DWI gradient std dev = 0.004973740 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 3.98356 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363332 1.894525 0.361219 2 6 0 -0.788341 0.944133 0.310946 3 6 0 -0.537919 -0.343509 0.829486 4 6 0 0.817391 -0.613685 1.355384 5 1 0 -2.126666 2.181151 -0.855603 6 1 0 0.700587 2.130925 1.387247 7 6 0 -1.943296 1.188577 -0.447274 8 6 0 -1.458446 -1.377813 0.584446 9 1 0 0.960283 -1.635631 1.725589 10 6 0 -2.578073 -1.138322 -0.209569 11 6 0 -2.824989 0.143846 -0.723597 12 1 0 -1.265751 -2.376815 0.971174 13 1 0 -3.259790 -1.954845 -0.445858 14 1 0 -3.696844 0.316056 -1.351698 15 16 0 1.970867 -0.287657 -0.155017 16 8 0 1.502813 1.293234 -0.324350 17 8 0 1.735294 -1.340202 -1.125247 18 1 0 0.206036 2.832258 -0.201662 19 1 0 1.137776 0.069880 2.154237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494029 0.000000 3 C 2.457707 1.410538 0.000000 4 C 2.735991 2.469013 1.478658 0.000000 5 H 2.786198 2.163831 3.426011 4.622450 0.000000 6 H 1.105603 2.187191 2.822732 2.747279 3.609191 7 C 2.544122 1.403058 2.439772 3.757542 1.088834 8 C 3.751919 2.432134 1.406129 2.521442 3.896984 9 H 3.831430 3.422585 2.171910 1.096287 5.546137 10 C 4.263311 2.794762 2.423549 3.775381 3.411748 11 C 3.795667 2.420469 2.807182 4.261801 2.157705 12 H 4.611973 3.419432 2.164289 2.756035 4.985313 13 H 5.347526 3.883926 3.410497 4.654739 4.307937 14 H 4.680884 3.408556 3.895048 5.345188 2.488001 15 S 2.759091 3.057394 2.695621 1.928240 4.834833 16 O 1.459442 2.403093 2.859169 2.632042 3.774088 17 O 3.815143 3.694532 3.159411 2.742973 5.233294 18 H 1.104953 2.194669 3.420853 3.830492 2.508600 19 H 2.672827 2.805702 2.175732 1.099124 4.916623 6 7 8 9 10 6 H 0.000000 7 C 3.353148 0.000000 8 C 4.197279 2.808181 0.000000 9 H 3.790628 4.596549 2.686806 0.000000 10 C 4.897694 2.423614 1.393335 4.063511 0.000000 11 C 4.564409 1.394704 2.427728 4.846992 1.403263 12 H 4.935516 3.896547 1.088437 2.464493 2.156434 13 H 5.978158 3.407970 2.153912 4.756690 1.089624 14 H 5.489350 2.157361 3.410026 5.913342 2.161325 15 S 3.137153 4.193489 3.673613 2.524875 4.628116 16 O 2.067573 3.449888 4.090165 3.615914 4.751764 17 O 4.408170 4.515129 3.622767 2.969038 4.414109 18 H 1.805847 2.716918 4.594906 4.923944 4.849415 19 H 2.242167 4.184776 3.361610 1.767487 4.566712 11 12 13 14 15 11 C 0.000000 12 H 3.414265 0.000000 13 H 2.161179 2.482384 0.000000 14 H 1.088255 4.307842 2.483657 0.000000 15 S 4.848681 4.013550 5.497624 5.824042 0.000000 16 O 4.495593 4.776252 5.766035 5.389504 1.657396 17 O 4.812474 3.804710 5.078407 5.683538 1.450755 18 H 4.084983 5.538605 5.915060 4.783965 3.584784 19 H 4.898051 3.628070 5.495324 5.977101 2.480832 16 17 18 19 16 O 0.000000 17 O 2.762330 0.000000 18 H 2.016254 4.538839 0.000000 19 H 2.788052 3.619443 3.748217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697162 0.8547874 0.7098211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7522519919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 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) = -0.650289455043E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.04D-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=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-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=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-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 6 0.001900115 -0.000477113 -0.005179969 2 6 0.003248666 -0.003049708 -0.005735402 3 6 0.003167837 -0.003353788 -0.006426528 4 6 0.006476429 -0.002864415 -0.010173205 5 1 0.000007434 0.000072445 0.000258986 6 1 -0.000453377 0.000296769 -0.000327114 7 6 0.000923234 0.000228739 0.001016358 8 6 -0.000108689 -0.000693922 0.000767300 9 1 0.000456528 -0.000424349 -0.001006364 10 6 -0.001633330 0.000950162 0.002036001 11 6 -0.000761430 0.000574842 0.002476662 12 1 -0.000208507 -0.000034178 0.000199030 13 1 -0.000215315 0.000115039 0.000284432 14 1 -0.000104165 0.000175478 0.000296764 15 16 -0.004066056 -0.002820405 0.021598215 16 8 -0.002180534 0.005601193 -0.001253972 17 8 -0.006245116 0.006430289 0.001841359 18 1 -0.000145345 -0.000051702 -0.000475189 19 1 -0.000058380 -0.000675376 -0.000197364 ------------------------------------------------------------------- Cartesian Forces: Max 0.021598215 RMS 0.004045388 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 = 0.000002035 at pt 33 Maximum DWI gradient std dev = 0.004027842 at pt 35 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 = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 4.24787 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365082 1.894659 0.352822 2 6 0 -0.782931 0.938993 0.301281 3 6 0 -0.532511 -0.349217 0.818292 4 6 0 0.826472 -0.619412 1.340566 5 1 0 -2.126954 2.182582 -0.850465 6 1 0 0.692640 2.137053 1.380923 7 6 0 -1.942024 1.188743 -0.446002 8 6 0 -1.458679 -1.379315 0.585255 9 1 0 0.967413 -1.644960 1.706647 10 6 0 -2.581097 -1.136778 -0.205658 11 6 0 -2.826663 0.144902 -0.719178 12 1 0 -1.269951 -2.377763 0.975131 13 1 0 -3.265258 -1.952148 -0.438809 14 1 0 -3.699982 0.319490 -1.344685 15 16 0 1.969416 -0.289071 -0.141840 16 8 0 1.501874 1.299337 -0.326722 17 8 0 1.726864 -1.331390 -1.123118 18 1 0 0.202341 2.831560 -0.211297 19 1 0 1.135871 0.056052 2.152619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494619 0.000000 3 C 2.461161 1.410495 0.000000 4 C 2.740269 2.469599 1.480746 0.000000 5 H 2.782273 2.163199 3.425931 4.623258 0.000000 6 H 1.105911 2.185928 2.828265 2.760007 3.596008 7 C 2.541491 1.401537 2.439362 3.758433 1.088809 8 C 3.754868 2.431426 1.404705 2.523858 3.898076 9 H 3.837258 3.422802 2.172072 1.098011 5.546531 10 C 4.263975 2.792708 2.421865 3.777565 3.411770 11 C 3.794479 2.418421 2.805548 4.262876 2.158465 12 H 4.616729 3.419376 2.164120 2.760494 4.986381 13 H 5.348268 3.881801 3.408459 4.656674 4.308270 14 H 4.678400 3.406196 3.893393 5.346110 2.487927 15 S 2.754497 3.046295 2.680505 1.900783 4.836473 16 O 1.452062 2.396783 2.857885 2.630136 3.771316 17 O 3.800032 3.671869 3.136640 2.717969 5.222476 18 H 1.105667 2.194380 3.423069 3.834974 2.501064 19 H 2.685863 2.808707 2.174436 1.100641 4.917994 6 7 8 9 10 6 H 0.000000 7 C 3.343412 0.000000 8 C 4.198345 2.809277 0.000000 9 H 3.805945 4.596585 2.685891 0.000000 10 C 4.894135 2.423681 1.394342 4.062891 0.000000 11 C 4.556817 1.395283 2.428201 4.845952 1.402394 12 H 4.939635 3.897597 1.088356 2.465343 2.157175 13 H 5.974776 3.408254 2.154198 4.755297 1.089616 14 H 5.479744 2.157231 3.410871 5.912213 2.161019 15 S 3.136087 4.192352 3.670032 2.501869 4.629238 16 O 2.067045 3.447737 4.095333 3.617889 4.756045 17 O 4.401129 4.502254 3.615041 2.946635 4.408870 18 H 1.804965 2.711500 4.596189 4.929815 4.847192 19 H 2.263301 4.184407 3.353893 1.766554 4.560720 11 12 13 14 15 11 C 0.000000 12 H 3.414362 0.000000 13 H 2.160692 2.482261 0.000000 14 H 1.088313 4.308336 2.483936 0.000000 15 S 4.850158 4.012949 5.500530 5.827457 0.000000 16 O 4.496996 4.785279 5.771504 5.390329 1.666078 17 O 4.803875 3.805055 5.076898 5.676720 1.451953 18 H 4.080556 5.541868 5.912687 4.777362 3.586882 19 H 4.894567 3.619105 5.488015 5.973777 2.465451 16 17 18 19 16 O 0.000000 17 O 2.757824 0.000000 18 H 2.012416 4.526118 0.000000 19 H 2.797649 3.606206 3.763379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774961 0.8571104 0.7101497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9801581622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 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) = -0.667120441472E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-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=2.85D-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 6 0.000374730 0.000368018 -0.004062312 2 6 0.002622819 -0.002505136 -0.004798934 3 6 0.002641222 -0.002866990 -0.005657103 4 6 0.003465934 -0.003193910 -0.005943304 5 1 -0.000022716 0.000048182 0.000209894 6 1 -0.000305402 0.000245883 -0.000302393 7 6 0.000509986 -0.000044990 0.000431379 8 6 -0.000132298 -0.000873496 0.000150406 9 1 0.000214750 -0.000433741 -0.000723638 10 6 -0.001641078 0.000714263 0.002174640 11 6 -0.001036801 0.000571139 0.002309147 12 1 -0.000170088 -0.000037689 0.000151305 13 1 -0.000269799 0.000128485 0.000348792 14 1 -0.000169715 0.000139189 0.000337121 15 16 -0.000307629 -0.001354291 0.016459795 16 8 0.000391190 0.003472687 -0.001913509 17 8 -0.005852164 0.006298105 0.001275866 18 1 -0.000168334 -0.000030385 -0.000412603 19 1 -0.000144608 -0.000645322 -0.000034550 ------------------------------------------------------------------- Cartesian Forces: Max 0.016459795 RMS 0.003077931 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003710880 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51236 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365619 1.895455 0.343809 2 6 0 -0.777399 0.933615 0.290910 3 6 0 -0.527137 -0.355323 0.806165 4 6 0 0.832052 -0.626973 1.330327 5 1 0 -2.127801 2.183605 -0.845691 6 1 0 0.685582 2.143450 1.373063 7 6 0 -1.941155 1.188371 -0.445528 8 6 0 -1.459063 -1.381479 0.584974 9 1 0 0.970676 -1.656661 1.689787 10 6 0 -2.585160 -1.135321 -0.200556 11 6 0 -2.829488 0.146096 -0.713866 12 1 0 -1.274075 -2.379168 0.978345 13 1 0 -3.273474 -1.948674 -0.428532 14 1 0 -3.705585 0.323047 -1.334889 15 16 0 1.970422 -0.289679 -0.129190 16 8 0 1.503750 1.304248 -0.329944 17 8 0 1.717003 -1.320467 -1.121445 18 1 0 0.198248 2.830519 -0.222742 19 1 0 1.130925 0.039655 2.154814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494799 0.000000 3 C 2.465115 1.410490 0.000000 4 C 2.748349 2.471064 1.481868 0.000000 5 H 2.777603 2.162850 3.425918 4.625487 0.000000 6 H 1.106003 2.185193 2.834772 2.774622 3.583239 7 C 2.538548 1.400561 2.439093 3.760294 1.088787 8 C 3.758447 2.431214 1.403712 2.524686 3.899210 9 H 3.846463 3.423763 2.172029 1.099402 5.547688 10 C 4.264861 2.791064 2.420195 3.778804 3.411840 11 C 3.793104 2.416780 2.804057 4.264180 2.158978 12 H 4.622081 3.419617 2.164142 2.762218 4.987469 13 H 5.349470 3.880151 3.406701 4.657877 4.308401 14 H 4.676023 3.404451 3.891893 5.347529 2.488050 15 S 2.752078 3.037014 2.667770 1.881447 4.840035 16 O 1.448728 2.393004 2.858220 2.633873 3.771926 17 O 3.783565 3.646598 3.111807 2.697268 5.209326 18 H 1.106046 2.194076 3.425555 3.842913 2.493404 19 H 2.703595 2.813362 2.173484 1.101589 4.921265 6 7 8 9 10 6 H 0.000000 7 C 3.334546 0.000000 8 C 4.200680 2.810423 0.000000 9 H 3.823930 4.597014 2.683275 0.000000 10 C 4.891255 2.423696 1.394901 4.060685 0.000000 11 C 4.549770 1.395520 2.428690 4.844453 1.401861 12 H 4.944708 3.898685 1.088276 2.463143 2.157755 13 H 5.972047 3.408286 2.154296 4.752405 1.089629 14 H 5.470760 2.157072 3.411473 5.910611 2.160764 15 S 3.134916 4.193464 3.669254 2.485318 4.633955 16 O 2.067340 3.448791 4.102251 3.623597 4.763132 17 O 4.391483 4.487009 3.605965 2.927977 4.403513 18 H 1.804481 2.706165 4.597827 4.938542 4.845177 19 H 2.288104 4.185571 3.345453 1.766187 4.553859 11 12 13 14 15 11 C 0.000000 12 H 3.414651 0.000000 13 H 2.160232 2.482382 0.000000 14 H 1.088360 4.308742 2.483731 0.000000 15 S 4.854985 4.014892 5.508204 5.834913 0.000000 16 O 4.501739 4.795361 5.780405 5.395354 1.672928 17 O 4.794529 3.804802 5.077364 5.670199 1.453036 18 H 4.076090 5.545375 5.910659 4.771184 3.589567 19 H 4.891372 3.608159 5.479585 5.970776 2.455584 16 17 18 19 16 O 0.000000 17 O 2.749742 0.000000 18 H 2.011301 4.510540 0.000000 19 H 2.812866 3.595455 3.783065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848990 0.8585379 0.7100544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1413247854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000078 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) = -0.680252035028E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-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=4.37D-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 6 0.000180946 0.000247127 -0.003584278 2 6 0.002054289 -0.002046345 -0.004026867 3 6 0.001892753 -0.002349667 -0.004602316 4 6 0.001436678 -0.003068939 -0.002891677 5 1 -0.000026987 0.000014408 0.000135442 6 1 -0.000218807 0.000198211 -0.000287634 7 6 0.000265392 -0.000275072 0.000023628 8 6 -0.000189952 -0.000899587 -0.000341664 9 1 0.000045631 -0.000387196 -0.000495357 10 6 -0.001763561 0.000506046 0.002130090 11 6 -0.001318398 0.000468950 0.002179293 12 1 -0.000122053 -0.000045280 0.000072387 13 1 -0.000294114 0.000125652 0.000375002 14 1 -0.000211652 0.000115808 0.000358353 15 16 0.002259708 -0.000189058 0.012192711 16 8 0.001543228 0.002179567 -0.001630604 17 8 -0.005189867 0.006048107 0.000704138 18 1 -0.000115808 -0.000057860 -0.000396246 19 1 -0.000227427 -0.000584871 0.000085599 ------------------------------------------------------------------- Cartesian Forces: Max 0.012192711 RMS 0.002415706 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 = 0.000000392 at pt 33 Maximum DWI gradient std dev = 0.003714426 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77689 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366270 1.895651 0.333912 2 6 0 -0.772117 0.928172 0.280232 3 6 0 -0.522656 -0.361375 0.794465 4 6 0 0.834446 -0.635263 1.324506 5 1 0 -2.128633 2.183714 -0.842532 6 1 0 0.679150 2.149676 1.363931 7 6 0 -1.940619 1.187337 -0.445920 8 6 0 -1.459748 -1.384051 0.583523 9 1 0 0.970587 -1.669116 1.675834 10 6 0 -2.590487 -1.134070 -0.194628 11 6 0 -2.833666 0.147259 -0.707705 12 1 0 -1.277561 -2.381152 0.979509 13 1 0 -3.283994 -1.944881 -0.415861 14 1 0 -3.713589 0.326810 -1.322607 15 16 0 1.973644 -0.289446 -0.117648 16 8 0 1.507856 1.307952 -0.332880 17 8 0 1.706628 -1.307775 -1.120565 18 1 0 0.195258 2.828135 -0.236344 19 1 0 1.123015 0.022389 2.160312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494932 0.000000 3 C 2.469102 1.410532 0.000000 4 C 2.757896 2.473031 1.482459 0.000000 5 H 2.773364 2.162666 3.425844 4.628448 0.000000 6 H 1.106056 2.184639 2.841480 2.789545 3.571174 7 C 2.536057 1.399950 2.438787 3.762614 1.088770 8 C 3.762060 2.431296 1.403034 2.524493 3.899999 9 H 3.856619 3.425000 2.171813 1.100371 5.549021 10 C 4.266260 2.790127 2.418944 3.779781 3.411859 11 C 3.792286 2.415746 2.802854 4.265826 2.159259 12 H 4.627096 3.419954 2.164167 2.761834 4.988202 13 H 5.351287 3.879241 3.405491 4.658919 4.308388 14 H 4.674459 3.403379 3.890713 5.349525 2.488101 15 S 2.749946 3.029868 2.658690 1.870072 4.844652 16 O 1.446796 2.391320 2.860164 2.641305 3.775017 17 O 3.764837 3.620202 3.087509 2.681668 5.193941 18 H 1.106329 2.193746 3.427965 3.852264 2.486607 19 H 2.723510 2.818984 2.172797 1.101976 4.925608 6 7 8 9 10 6 H 0.000000 7 C 3.326386 0.000000 8 C 4.203707 2.811232 0.000000 9 H 3.842576 4.597421 2.679727 0.000000 10 C 4.889031 2.423717 1.395199 4.057851 0.000000 11 C 4.543261 1.395645 2.428957 4.842811 1.401495 12 H 4.950243 3.899436 1.088212 2.458869 2.158143 13 H 5.969889 3.408277 2.154338 4.748968 1.089638 14 H 5.462278 2.156967 3.411771 5.908966 2.160525 15 S 3.133705 4.196439 3.671237 2.475114 4.642263 16 O 2.067467 3.452434 4.110151 3.631325 4.772735 17 O 4.379771 4.470250 3.596619 2.914132 4.399174 18 H 1.804255 2.701502 4.599320 4.948012 4.843675 19 H 2.314431 4.187529 3.336915 1.766109 4.546783 11 12 13 14 15 11 C 0.000000 12 H 3.414822 0.000000 13 H 2.159865 2.482572 0.000000 14 H 1.088397 4.308947 2.483409 0.000000 15 S 4.863035 4.018622 5.520159 5.846051 0.000000 16 O 4.509602 4.805247 5.792205 5.404228 1.677785 17 O 4.785587 3.803660 5.080238 5.664930 1.454005 18 H 4.072304 5.548348 5.909239 4.766097 3.591107 19 H 4.888398 3.596397 5.470700 5.967926 2.451513 16 17 18 19 16 O 0.000000 17 O 2.738975 0.000000 18 H 2.010768 4.491306 0.000000 19 H 2.831392 3.588048 3.804853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922461 0.8589433 0.7095619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2453807765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -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) = -0.691003035795E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-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=5.78D-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=4.17D-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=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-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 6 0.000275933 -0.000083279 -0.003262755 2 6 0.001592743 -0.001727131 -0.003420605 3 6 0.001231642 -0.001902696 -0.003556563 4 6 0.000386579 -0.002605991 -0.001269825 5 1 -0.000014563 -0.000016063 0.000057801 6 1 -0.000172503 0.000156308 -0.000272093 7 6 0.000129842 -0.000456644 -0.000255592 8 6 -0.000291577 -0.000840085 -0.000633256 9 1 -0.000030862 -0.000309349 -0.000341669 10 6 -0.001878280 0.000347829 0.001989841 11 6 -0.001538327 0.000376174 0.002083135 12 1 -0.000082613 -0.000055710 -0.000003110 13 1 -0.000291099 0.000114090 0.000364791 14 1 -0.000230620 0.000104273 0.000364009 15 16 0.003414261 0.000423190 0.009250231 16 8 0.002162653 0.001319728 -0.001069118 17 8 -0.004348502 0.005739486 0.000234196 18 1 -0.000057158 -0.000092807 -0.000385971 19 1 -0.000257548 -0.000491321 0.000126555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009250231 RMS 0.002001600 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856184 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.04180 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367321 1.894875 0.323366 2 6 0 -0.767302 0.922707 0.269547 3 6 0 -0.519339 -0.367140 0.783932 4 6 0 0.834822 -0.643151 1.321414 5 1 0 -2.128971 2.182728 -0.841654 6 1 0 0.672927 2.155529 1.353996 7 6 0 -1.940331 1.185638 -0.447147 8 6 0 -1.460870 -1.386792 0.581207 9 1 0 0.968774 -1.680710 1.664572 10 6 0 -2.596970 -1.133033 -0.188207 11 6 0 -2.839136 0.148364 -0.700809 12 1 0 -1.280354 -2.383706 0.978327 13 1 0 -3.295986 -1.941112 -0.401941 14 1 0 -3.723559 0.330865 -1.308388 15 16 0 1.978217 -0.288717 -0.107170 16 8 0 1.513839 1.310546 -0.334835 17 8 0 1.696709 -1.293817 -1.120612 18 1 0 0.193710 2.824194 -0.251746 19 1 0 1.113482 0.006195 2.167094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495118 0.000000 3 C 2.472853 1.410597 0.000000 4 C 2.766990 2.474901 1.482842 0.000000 5 H 2.769767 2.162536 3.425679 4.631255 0.000000 6 H 1.106134 2.184065 2.847864 2.803548 3.559811 7 C 2.534160 1.399564 2.438420 3.764804 1.088765 8 C 3.765383 2.431451 1.402594 2.524105 3.900304 9 H 3.865927 3.426053 2.171514 1.101013 5.550077 10 C 4.268133 2.789854 2.418304 3.781022 3.411787 11 C 3.792177 2.415303 2.802081 4.267768 2.159354 12 H 4.631422 3.420228 2.164133 2.760654 4.988467 13 H 5.353568 3.878994 3.404916 4.660281 4.308286 14 H 4.673762 3.402883 3.889993 5.351953 2.487961 15 S 2.747439 3.024457 2.652922 1.863821 4.849382 16 O 1.445397 2.391507 2.863579 2.649747 3.779899 17 O 3.744343 3.594006 3.065434 2.670151 5.176873 18 H 1.106584 2.193386 3.430113 3.861132 2.480789 19 H 2.742846 2.824540 2.172239 1.102033 4.929844 6 7 8 9 10 6 H 0.000000 7 C 3.318723 0.000000 8 C 4.206938 2.811546 0.000000 9 H 3.860144 4.597630 2.676423 0.000000 10 C 4.887254 2.423729 1.395390 4.055524 0.000000 11 C 4.537127 1.395755 2.428968 4.841562 1.401208 12 H 4.955915 3.899713 1.088176 2.454326 2.158347 13 H 5.968086 3.408286 2.154414 4.746205 1.089632 14 H 5.454061 2.156914 3.411844 5.907869 2.160326 15 S 3.132590 4.200515 3.675181 2.468946 4.653146 16 O 2.067191 3.458252 4.118697 3.639003 4.784488 17 O 4.366899 4.453012 3.588195 2.904622 4.396693 18 H 1.804209 2.697624 4.600418 4.956527 4.842682 19 H 2.339841 4.189405 3.329075 1.766102 4.540125 11 12 13 14 15 11 C 0.000000 12 H 3.414773 0.000000 13 H 2.159617 2.482700 0.000000 14 H 1.088423 4.308969 2.483213 0.000000 15 S 4.873432 4.023130 5.534846 5.859783 0.000000 16 O 4.520287 4.814500 5.806221 5.416449 1.680809 17 O 4.778076 3.802146 5.085517 5.661639 1.454833 18 H 4.069383 5.550510 5.908356 4.762161 3.591041 19 H 4.885516 3.585421 5.462174 5.965011 2.450922 16 17 18 19 16 O 0.000000 17 O 2.726462 0.000000 18 H 2.010168 4.468999 0.000000 19 H 2.849784 3.583183 3.825949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998967 0.8584538 0.7087452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3101523458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -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) = -0.700198097778E-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=9.53D-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=1.57D-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 6 0.000343274 -0.000331974 -0.002970072 2 6 0.001236288 -0.001504432 -0.002951984 3 6 0.000758474 -0.001560867 -0.002739692 4 6 -0.000063158 -0.002048558 -0.000590145 5 1 0.000000429 -0.000037918 -0.000005357 6 1 -0.000151446 0.000126546 -0.000254997 7 6 0.000047602 -0.000576052 -0.000441852 8 6 -0.000392607 -0.000750877 -0.000732748 9 1 -0.000050448 -0.000232545 -0.000239512 10 6 -0.001911994 0.000250591 0.001835721 11 6 -0.001661685 0.000317595 0.001992470 12 1 -0.000058984 -0.000061932 -0.000051739 13 1 -0.000273012 0.000100074 0.000337468 14 1 -0.000233146 0.000097508 0.000358869 15 16 0.003634926 0.000557006 0.007320968 16 8 0.002496839 0.000792237 -0.000480269 17 8 -0.003458894 0.005365326 -0.000133784 18 1 -0.000016579 -0.000117847 -0.000369833 19 1 -0.000245879 -0.000383881 0.000116486 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320968 RMS 0.001718321 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225216 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30709 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368631 1.893283 0.312406 2 6 0 -0.762993 0.917214 0.258900 3 6 0 -0.517045 -0.372600 0.774512 4 6 0 0.834127 -0.650109 1.319562 5 1 0 -2.128727 2.180753 -0.843032 6 1 0 0.666394 2.161202 1.343593 7 6 0 -1.940250 1.183384 -0.449117 8 6 0 -1.462473 -1.389562 0.578466 9 1 0 0.966393 -1.690680 1.655588 10 6 0 -2.604353 -1.132131 -0.181413 11 6 0 -2.845680 0.149441 -0.693295 12 1 0 -1.282752 -2.386666 0.975431 13 1 0 -3.308818 -1.937468 -0.387380 14 1 0 -3.735022 0.335199 -1.292682 15 16 0 1.983409 -0.287901 -0.097507 16 8 0 1.521345 1.312354 -0.335430 17 8 0 1.687889 -1.279045 -1.121629 18 1 0 0.193312 2.818917 -0.268557 19 1 0 1.103422 -0.007816 2.173552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495375 0.000000 3 C 2.476326 1.410662 0.000000 4 C 2.774868 2.476348 1.483157 0.000000 5 H 2.766672 2.162409 3.425432 4.633476 0.000000 6 H 1.106250 2.183395 2.853863 2.816413 3.548861 7 C 2.532746 1.399310 2.438005 3.766575 1.088778 8 C 3.768394 2.431586 1.402312 2.523962 3.900218 9 H 3.873789 3.426751 2.171224 1.101451 5.550753 10 C 4.270318 2.790035 2.418168 3.782646 3.411622 11 C 3.792652 2.415312 2.801701 4.269877 2.159322 12 H 4.635151 3.420408 2.164056 2.759571 4.988367 13 H 5.356116 3.879189 3.404820 4.662074 4.308129 14 H 4.673746 3.402808 3.889685 5.354603 2.487657 15 S 2.744649 3.020273 2.649502 1.860142 4.853835 16 O 1.444271 2.393232 2.868113 2.657542 3.786133 17 O 3.722978 3.568787 3.046101 2.661557 5.158913 18 H 1.106822 2.192990 3.431965 3.868709 2.475710 19 H 2.760065 2.829325 2.171703 1.101980 4.933194 6 7 8 9 10 6 H 0.000000 7 C 3.311273 0.000000 8 C 4.210156 2.811449 0.000000 9 H 3.876123 4.597673 2.673995 0.000000 10 C 4.885639 2.423697 1.395556 4.054229 0.000000 11 C 4.531088 1.395874 2.428820 4.840991 1.400960 12 H 4.961635 3.899602 1.088163 2.450645 2.158420 13 H 5.966378 3.408300 2.154542 4.744686 1.089615 14 H 5.445796 2.156902 3.411814 5.907604 2.160183 15 S 3.131996 4.205164 3.680312 2.464843 4.665546 16 O 2.066543 3.465861 4.127798 3.645591 4.797980 17 O 4.353857 4.436127 3.581525 2.898781 4.396468 18 H 1.804279 2.694375 4.601126 4.963512 4.842035 19 H 2.363148 4.190620 3.322249 1.766096 4.534043 11 12 13 14 15 11 C 0.000000 12 H 3.414561 0.000000 13 H 2.159461 2.482736 0.000000 14 H 1.088439 4.308888 2.483191 0.000000 15 S 4.885317 4.027880 5.550924 5.875129 0.000000 16 O 4.533358 4.823283 5.821899 5.431441 1.682535 17 O 4.772556 3.801209 5.093106 5.660654 1.455516 18 H 4.067182 5.551970 5.907811 4.759148 3.589711 19 H 4.882515 3.576066 5.454337 5.961793 2.451639 16 17 18 19 16 O 0.000000 17 O 2.713153 0.000000 18 H 2.009447 4.444636 0.000000 19 H 2.865746 3.579923 3.844817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079475 0.8572722 0.7076661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485508992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000493 -0.000227 -0.000047 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) = -0.708241683858E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=9.12D-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=9.51D-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=8.16D-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 6 0.000343689 -0.000454786 -0.002690207 2 6 0.000965765 -0.001328351 -0.002595963 3 6 0.000448121 -0.001302948 -0.002176865 4 6 -0.000240264 -0.001556382 -0.000345652 5 1 0.000009843 -0.000051507 -0.000048037 6 1 -0.000145643 0.000109040 -0.000238444 7 6 -0.000014205 -0.000632027 -0.000557695 8 6 -0.000467310 -0.000654387 -0.000701210 9 1 -0.000049649 -0.000170764 -0.000166995 10 6 -0.001865974 0.000199015 0.001704964 11 6 -0.001685949 0.000280589 0.001888091 12 1 -0.000048091 -0.000060792 -0.000071362 13 1 -0.000249702 0.000087654 0.000308781 14 1 -0.000224167 0.000090741 0.000345857 15 16 0.003424799 0.000428778 0.005962523 16 8 0.002621882 0.000505886 0.000064920 17 8 -0.002611747 0.004926687 -0.000422204 18 1 0.000007186 -0.000131667 -0.000349247 19 1 -0.000218584 -0.000284781 0.000088745 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962523 RMS 0.001496515 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004554667 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57255 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369980 1.891170 0.301187 2 6 0 -0.759150 0.911715 0.248203 3 6 0 -0.515533 -0.377785 0.765864 4 6 0 0.832852 -0.656083 1.318136 5 1 0 -2.128097 2.178008 -0.846293 6 1 0 0.659079 2.167035 1.332906 7 6 0 -1.940383 1.180726 -0.451723 8 6 0 -1.464538 -1.392269 0.575684 9 1 0 0.963872 -1.698937 1.648543 10 6 0 -2.612390 -1.131279 -0.174226 11 6 0 -2.853025 0.150504 -0.685291 12 1 0 -1.285087 -2.389781 0.971736 13 1 0 -3.322155 -1.933912 -0.372286 14 1 0 -3.747531 0.339712 -1.275868 15 16 0 1.988791 -0.287274 -0.088515 16 8 0 1.530015 1.313709 -0.334430 17 8 0 1.680541 -1.263842 -1.123617 18 1 0 0.193700 2.812613 -0.286538 19 1 0 1.093362 -0.019365 2.178935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495685 0.000000 3 C 2.479560 1.410721 0.000000 4 C 2.781534 2.477341 1.483441 0.000000 5 H 2.763942 2.162276 3.425126 4.635088 0.000000 6 H 1.106402 2.182609 2.859608 2.828499 3.537991 7 C 2.531675 1.399133 2.437554 3.767904 1.088804 8 C 3.771177 2.431699 1.402126 2.524125 3.899898 9 H 3.880328 3.427136 2.170991 1.101763 5.551142 10 C 4.272675 2.790478 2.418332 3.784527 3.411392 11 C 3.793523 2.415609 2.801572 4.272001 2.159215 12 H 4.638472 3.420524 2.163960 2.758871 4.988045 13 H 5.358794 3.879638 3.405002 4.664167 4.307939 14 H 4.674186 3.402999 3.889637 5.357273 2.487254 15 S 2.741904 3.016975 2.647603 1.857655 4.858047 16 O 1.443313 2.396109 2.873338 2.664036 3.793521 17 O 3.701586 3.545001 3.029518 2.655203 5.140911 18 H 1.107047 2.192552 3.433541 3.874964 2.471192 19 H 2.774773 2.833097 2.171124 1.101930 4.935408 6 7 8 9 10 6 H 0.000000 7 C 3.303772 0.000000 8 C 4.213286 2.811102 0.000000 9 H 3.890792 4.597637 2.672498 0.000000 10 C 4.883936 2.423627 1.395723 4.053932 0.000000 11 C 4.524863 1.396003 2.428601 4.841065 1.400737 12 H 4.967373 3.899252 1.088159 2.448090 2.158422 13 H 5.964534 3.408309 2.154707 4.744363 1.089593 14 H 5.437189 2.156920 3.411752 5.908094 2.160087 15 S 3.132444 4.210149 3.686144 2.461833 4.678735 16 O 2.065600 3.474925 4.137387 3.650854 4.812811 17 O 4.341521 4.420231 3.577099 2.896168 4.398655 18 H 1.804425 2.691589 4.601545 4.969084 4.841595 19 H 2.384263 4.190965 3.316343 1.766082 4.528390 11 12 13 14 15 11 C 0.000000 12 H 3.414267 0.000000 13 H 2.159363 2.482712 0.000000 14 H 1.088449 4.308768 2.483298 0.000000 15 S 4.898058 4.032734 5.567593 5.891376 0.000000 16 O 4.548317 4.831843 5.838838 5.448621 1.683478 17 O 4.769248 3.801735 5.102985 5.662025 1.456069 18 H 4.065508 5.552924 5.907460 4.756818 3.587600 19 H 4.879202 3.568364 5.447110 5.958090 2.452529 16 17 18 19 16 O 0.000000 17 O 2.699860 0.000000 18 H 2.008668 4.419150 0.000000 19 H 2.878325 3.577757 3.861095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162797 0.8555665 0.7063636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3663301690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -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) = -0.715348739922E-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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-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=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-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 6 0.000298166 -0.000482679 -0.002426465 2 6 0.000759421 -0.001173920 -0.002322628 3 6 0.000251812 -0.001098771 -0.001801216 4 6 -0.000308404 -0.001180423 -0.000273549 5 1 0.000012380 -0.000058590 -0.000072672 6 1 -0.000147689 0.000099859 -0.000224130 7 6 -0.000068550 -0.000639116 -0.000621491 8 6 -0.000514228 -0.000555573 -0.000598543 9 1 -0.000045312 -0.000125450 -0.000115104 10 6 -0.001769291 0.000174170 0.001602607 11 6 -0.001632381 0.000251543 0.001763505 12 1 -0.000044559 -0.000054060 -0.000070112 13 1 -0.000225821 0.000078329 0.000284843 14 1 -0.000207580 0.000082539 0.000326418 15 16 0.003063605 0.000215053 0.004908057 16 8 0.002600773 0.000363806 0.000544835 17 8 -0.001853548 0.004446428 -0.000637502 18 1 0.000020703 -0.000137671 -0.000326808 19 1 -0.000189500 -0.000205472 0.000059954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908057 RMS 0.001310528 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021297 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83807 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371183 1.888807 0.289807 2 6 0 -0.755725 0.906253 0.237363 3 6 0 -0.514597 -0.382704 0.757668 4 6 0 0.831221 -0.661238 1.316728 5 1 0 -2.127353 2.174709 -0.851000 6 1 0 0.650650 2.173325 1.322024 7 6 0 -1.940758 1.177802 -0.454865 8 6 0 -1.467036 -1.394831 0.573149 9 1 0 0.961265 -1.705737 1.643053 10 6 0 -2.620892 -1.130412 -0.166584 11 6 0 -2.860909 0.151546 -0.676947 12 1 0 -1.287609 -2.392802 0.968051 13 1 0 -3.335833 -1.930371 -0.356554 14 1 0 -3.760679 0.344263 -1.258328 15 16 0 1.994146 -0.286963 -0.080159 16 8 0 1.539541 1.314847 -0.331687 17 8 0 1.674871 -1.248538 -1.126518 18 1 0 0.194623 2.805534 -0.305561 19 1 0 1.083522 -0.028692 2.183023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496023 0.000000 3 C 2.482592 1.410769 0.000000 4 C 2.787280 2.477994 1.483696 0.000000 5 H 2.761496 2.162146 3.424785 4.636248 0.000000 6 H 1.106582 2.181708 2.865237 2.840314 3.526944 7 C 2.530837 1.399008 2.437078 3.768882 1.088836 8 C 3.773806 2.431811 1.401994 2.524490 3.899465 9 H 3.885900 3.427318 2.170827 1.101988 5.551371 10 C 4.275101 2.791062 2.418633 3.786478 3.411133 11 C 3.794617 2.416060 2.801558 4.274012 2.159071 12 H 4.641529 3.420610 2.163863 2.758501 4.987611 13 H 5.361518 3.880223 3.405311 4.666359 4.307735 14 H 4.674894 3.403333 3.889701 5.359803 2.486806 15 S 2.739499 3.014361 2.646679 1.855740 4.862178 16 O 1.442478 2.399794 2.878864 2.669064 3.801994 17 O 3.680831 3.522938 3.015559 2.650682 5.123615 18 H 1.107261 2.192076 3.434867 3.880154 2.467188 19 H 2.787202 2.835938 2.170471 1.101924 4.936597 6 7 8 9 10 6 H 0.000000 7 C 3.296027 0.000000 8 C 4.216295 2.810634 0.000000 9 H 3.904698 4.597586 2.671704 0.000000 10 C 4.881969 2.423539 1.395889 4.054335 0.000000 11 C 4.518244 1.396138 2.428354 4.841582 1.400533 12 H 4.973094 3.898783 1.088158 2.446451 2.158395 13 H 5.962382 3.408319 2.154891 4.744886 1.089571 14 H 5.428030 2.156955 3.411679 5.909084 2.160020 15 S 3.134344 4.215377 3.692420 2.459517 4.692275 16 O 2.064430 3.485173 4.147359 3.654850 4.828638 17 O 4.330535 4.405793 3.575171 2.896341 4.403295 18 H 1.804628 2.689174 4.601773 4.973571 4.841292 19 H 2.403660 4.190507 3.311098 1.766067 4.522955 11 12 13 14 15 11 C 0.000000 12 H 3.413941 0.000000 13 H 2.159301 2.482669 0.000000 14 H 1.088453 4.308638 2.483475 0.000000 15 S 4.911212 4.037725 5.584430 5.908006 0.000000 16 O 4.564694 4.840326 5.856734 5.467452 1.683961 17 O 4.768192 3.804320 5.115163 5.665650 1.456513 18 H 4.064217 5.553540 5.907243 4.755001 3.585056 19 H 4.875495 3.561942 5.440270 5.953846 2.453148 16 17 18 19 16 O 0.000000 17 O 2.687194 0.000000 18 H 2.007893 4.393246 0.000000 19 H 2.887355 3.576420 3.875053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247173 0.8534587 0.7048633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3656894324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000522 -0.000173 -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) = -0.721663768111E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-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 6 0.000232519 -0.000455765 -0.002183306 2 6 0.000599096 -0.001033089 -0.002101109 3 6 0.000128034 -0.000929100 -0.001540820 4 6 -0.000331373 -0.000915691 -0.000270446 5 1 0.000010207 -0.000061112 -0.000084688 6 1 -0.000152291 0.000094949 -0.000212959 7 6 -0.000116771 -0.000616502 -0.000649041 8 6 -0.000540723 -0.000456584 -0.000465389 9 1 -0.000041973 -0.000094002 -0.000080437 10 6 -0.001648500 0.000163792 0.001520748 11 6 -0.001529598 0.000224304 0.001620914 12 1 -0.000044481 -0.000044526 -0.000057132 13 1 -0.000202994 0.000071899 0.000265864 14 1 -0.000186898 0.000073252 0.000301848 15 16 0.002676781 0.000015139 0.004036765 16 8 0.002486993 0.000297878 0.000949247 17 8 -0.001204252 0.003952611 -0.000781687 18 1 0.000028934 -0.000139408 -0.000303880 19 1 -0.000162712 -0.000148045 0.000035510 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036765 RMS 0.001151622 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005774017 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10361 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372118 1.886387 0.278337 2 6 0 -0.752682 0.900877 0.226347 3 6 0 -0.514087 -0.387347 0.749726 4 6 0 0.829345 -0.665812 1.315105 5 1 0 -2.126707 2.171023 -0.856789 6 1 0 0.640938 2.180275 1.310973 7 6 0 -1.941395 1.174715 -0.458459 8 6 0 -1.469944 -1.397168 0.571072 9 1 0 0.958526 -1.711460 1.638634 10 6 0 -2.629726 -1.129478 -0.158437 11 6 0 -2.869113 0.152548 -0.668423 12 1 0 -1.290484 -2.395527 0.964972 13 1 0 -3.349761 -1.926774 -0.340062 14 1 0 -3.774112 0.348724 -1.240455 15 16 0 1.999364 -0.286978 -0.072458 16 8 0 1.549659 1.315914 -0.327132 17 8 0 1.670969 -1.233413 -1.130224 18 1 0 0.195934 2.797854 -0.325536 19 1 0 1.074027 -0.036292 2.185839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496365 0.000000 3 C 2.485444 1.410806 0.000000 4 C 2.792429 2.478451 1.483916 0.000000 5 H 2.759285 2.162035 3.424425 4.637132 0.000000 6 H 1.106784 2.180700 2.870847 2.852319 3.515556 7 C 2.530156 1.398922 2.436587 3.769624 1.088869 8 C 3.776323 2.431936 1.401898 2.524915 3.898988 9 H 3.890859 3.427403 2.170719 1.102152 5.551528 10 C 4.277533 2.791719 2.418977 3.788336 3.410870 11 C 3.795804 2.416586 2.801567 4.275825 2.158909 12 H 4.644406 3.420684 2.163772 2.758294 4.987130 13 H 5.364233 3.880882 3.405659 4.668461 4.307529 14 H 4.675721 3.403736 3.889779 5.362088 2.486347 15 S 2.737608 3.012316 2.646413 1.854128 4.866354 16 O 1.441747 2.404032 2.884401 2.672645 3.811484 17 O 3.661176 3.502794 3.004082 2.647666 5.107572 18 H 1.107464 2.191568 3.435961 3.884571 2.463698 19 H 2.797844 2.838091 2.169739 1.101972 4.937056 6 7 8 9 10 6 H 0.000000 7 C 3.287930 0.000000 8 C 4.219168 2.810121 0.000000 9 H 3.918396 4.597536 2.671317 0.000000 10 C 4.879639 2.423452 1.396043 4.055085 0.000000 11 C 4.511113 1.396270 2.428094 4.842298 1.400351 12 H 4.978763 3.898265 1.088157 2.445366 2.158355 13 H 5.959819 3.408335 2.155077 4.745832 1.089549 14 H 5.418213 2.156996 3.411592 5.910277 2.159969 15 S 3.137919 4.220797 3.699021 2.457708 4.705920 16 O 2.063075 3.496375 4.157593 3.657686 4.845169 17 O 4.321304 4.393122 3.575829 2.898737 4.410346 18 H 1.804881 2.687085 4.601876 4.977291 4.841097 19 H 2.422009 4.189465 3.306243 1.766058 4.517574 11 12 13 14 15 11 C 0.000000 12 H 3.413610 0.000000 13 H 2.159264 2.482632 0.000000 14 H 1.088453 4.308507 2.483681 0.000000 15 S 4.924472 4.042938 5.601221 5.924641 0.000000 16 O 4.582078 4.848787 5.875330 5.487454 1.684148 17 O 4.769328 3.809273 5.129603 5.671351 1.456864 18 H 4.063217 5.553923 5.907137 4.753587 3.582261 19 H 4.871429 3.556321 5.433599 5.949133 2.453364 16 17 18 19 16 O 0.000000 17 O 2.675583 0.000000 18 H 2.007167 4.367421 0.000000 19 H 2.893045 3.575711 3.887214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331062 0.8510378 0.7031865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3477715320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000539 -0.000146 -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) = -0.727300423488E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-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 6 0.000164941 -0.000404130 -0.001962834 2 6 0.000472447 -0.000905239 -0.001908134 3 6 0.000047899 -0.000785497 -0.001345679 4 6 -0.000332187 -0.000739572 -0.000296995 5 1 0.000006062 -0.000060807 -0.000089073 6 1 -0.000156131 0.000091516 -0.000205050 7 6 -0.000155874 -0.000579477 -0.000652774 8 6 -0.000554381 -0.000360945 -0.000325789 9 1 -0.000039785 -0.000073242 -0.000060031 10 6 -0.001520920 0.000161379 0.001449509 11 6 -0.001401709 0.000198059 0.001467095 12 1 -0.000045765 -0.000034217 -0.000039217 13 1 -0.000181734 0.000067657 0.000250106 14 1 -0.000164949 0.000063795 0.000273793 15 16 0.002317198 -0.000130101 0.003299952 16 8 0.002318088 0.000270072 0.001271311 17 8 -0.000668910 0.003469831 -0.000861730 18 1 0.000034527 -0.000139309 -0.000280910 19 1 -0.000138817 -0.000109773 0.000016449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469831 RMS 0.001015986 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006834860 at pt 72 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.36917 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372718 1.884028 0.266833 2 6 0 -0.749997 0.895625 0.215188 3 6 0 -0.513910 -0.391706 0.741949 4 6 0 0.827301 -0.670040 1.313114 5 1 0 -2.126268 2.167065 -0.863402 6 1 0 0.629926 2.187982 1.299746 7 6 0 -1.942288 1.171533 -0.462435 8 6 0 -1.473253 -1.399216 0.569595 9 1 0 0.955614 -1.716504 1.634751 10 6 0 -2.638798 -1.128440 -0.149773 11 6 0 -2.877457 0.153499 -0.659880 12 1 0 -1.293820 -2.397817 0.962888 13 1 0 -3.363865 -1.923063 -0.322755 14 1 0 -3.787532 0.353002 -1.222629 15 16 0 2.004403 -0.287265 -0.065439 16 8 0 1.560138 1.316997 -0.320789 17 8 0 1.668833 -1.218693 -1.134589 18 1 0 0.197549 2.789682 -0.346364 19 1 0 1.064976 -0.042742 2.187504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496695 0.000000 3 C 2.488133 1.410828 0.000000 4 C 2.797251 2.478835 1.484099 0.000000 5 H 2.757258 2.161952 3.424056 4.637883 0.000000 6 H 1.107002 2.179596 2.876506 2.864861 3.503748 7 C 2.529572 1.398876 2.436086 3.770224 1.088903 8 C 3.778751 2.432077 1.401828 2.525286 3.898496 9 H 3.895484 3.427461 2.170642 1.102270 5.551655 10 C 4.279924 2.792419 2.419317 3.789989 3.410617 11 C 3.796994 2.417143 2.801557 4.277400 2.158740 12 H 4.647154 3.420755 2.163691 2.758084 4.986628 13 H 5.366899 3.881583 3.406008 4.670333 4.307330 14 H 4.676561 3.404170 3.889827 5.364074 2.485894 15 S 2.736295 3.010765 2.646637 1.852699 4.870619 16 O 1.441107 2.408641 2.889767 2.674884 3.821863 17 O 3.642907 3.484678 2.994941 2.645836 5.093103 18 H 1.107657 2.191035 3.436833 3.888461 2.460712 19 H 2.807248 2.839840 2.168937 1.102067 4.937136 6 7 8 9 10 6 H 0.000000 7 C 3.279441 0.000000 8 C 4.221904 2.809595 0.000000 9 H 3.932342 4.597475 2.671072 0.000000 10 C 4.876916 2.423377 1.396175 4.055878 0.000000 11 C 4.503442 1.396395 2.427821 4.843002 1.400191 12 H 4.984358 3.897732 1.088155 2.444493 2.158309 13 H 5.956808 3.408359 2.155253 4.746830 1.089527 14 H 5.407722 2.157038 3.411483 5.911422 2.159926 15 S 3.143210 4.226354 3.705914 2.456283 4.719535 16 O 2.061564 3.508306 4.167980 3.659468 4.862147 17 O 4.314018 4.382370 3.579041 2.902713 4.419694 18 H 1.805178 2.685290 4.601893 4.980480 4.840990 19 H 2.439982 4.188111 3.301554 1.766062 4.512156 11 12 13 14 15 11 C 0.000000 12 H 3.413282 0.000000 13 H 2.159248 2.482610 0.000000 14 H 1.088451 4.308374 2.483895 0.000000 15 S 4.937630 4.048477 5.617860 5.941005 0.000000 16 O 4.600104 4.857237 5.894386 5.508192 1.684111 17 O 4.772527 3.816682 5.146189 5.678899 1.457137 18 H 4.062439 5.554140 5.907130 4.752486 3.579279 19 H 4.867123 3.551054 5.426937 5.944111 2.453175 16 17 18 19 16 O 0.000000 17 O 2.665297 0.000000 18 H 2.006515 4.342009 0.000000 19 H 2.895792 3.575445 3.898146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413322 0.8483723 0.7013544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3136456883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -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) = -0.732353880707E-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=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-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 6 0.000105533 -0.000346253 -0.001764889 2 6 0.000372023 -0.000792048 -0.001730493 3 6 -0.000006195 -0.000665006 -0.001187047 4 6 -0.000320216 -0.000627910 -0.000334568 5 1 0.000001958 -0.000058975 -0.000089231 6 1 -0.000157470 0.000087953 -0.000199881 7 6 -0.000182982 -0.000537499 -0.000641443 8 6 -0.000560268 -0.000272717 -0.000193379 9 1 -0.000038009 -0.000060329 -0.000050344 10 6 -0.001396074 0.000163588 0.001381411 11 6 -0.001264928 0.000174162 0.001309951 12 1 -0.000047448 -0.000024326 -0.000020546 13 1 -0.000162232 0.000064973 0.000235893 14 1 -0.000143644 0.000055002 0.000244060 15 16 0.002004341 -0.000213537 0.002677881 16 8 0.002117892 0.000260358 0.001507909 17 8 -0.000243210 0.003017426 -0.000889799 18 1 0.000038640 -0.000138632 -0.000257962 19 1 -0.000117711 -0.000086229 0.000002477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017426 RMS 0.000900739 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008185098 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63475 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372964 1.881787 0.255340 2 6 0 -0.747643 0.890515 0.203963 3 6 0 -0.514005 -0.395789 0.734319 4 6 0 0.825152 -0.674132 1.310660 5 1 0 -2.126048 2.162910 -0.870665 6 1 0 0.617711 2.196458 1.288315 7 6 0 -1.943402 1.168295 -0.466735 8 6 0 -1.476962 -1.400932 0.568808 9 1 0 0.952531 -1.721230 1.630906 10 6 0 -2.648038 -1.127263 -0.140615 11 6 0 -2.885802 0.154397 -0.651462 12 1 0 -1.297695 -2.399591 0.962027 13 1 0 -3.378086 -1.919187 -0.304659 14 1 0 -3.800700 0.357049 -1.205184 15 16 0 2.009257 -0.287738 -0.059112 16 8 0 1.570767 1.318141 -0.312780 17 8 0 1.668389 -1.204535 -1.139458 18 1 0 0.199410 2.781083 -0.367920 19 1 0 1.056443 -0.048596 2.188186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497004 0.000000 3 C 2.490681 1.410831 0.000000 4 C 2.801946 2.479231 1.484246 0.000000 5 H 2.755354 2.161901 3.423682 4.638596 0.000000 6 H 1.107229 2.178416 2.882262 2.878162 3.491495 7 C 2.529034 1.398870 2.435584 3.770751 1.088934 8 C 3.781102 2.432231 1.401782 2.525532 3.897995 9 H 3.899976 3.427531 2.170573 1.102359 5.551760 10 C 4.282244 2.793145 2.419641 3.791382 3.410378 11 C 3.798120 2.417714 2.801520 4.278734 2.158564 12 H 4.649807 3.420821 2.163618 2.757758 4.986115 13 H 5.369486 3.882313 3.406343 4.671897 4.307142 14 H 4.677331 3.404620 3.889834 5.365754 2.485457 15 S 2.735539 3.009649 2.647273 1.851399 4.874940 16 O 1.440552 2.413486 2.894866 2.675940 3.832925 17 O 3.626151 3.468606 2.987968 2.644892 5.080323 18 H 1.107839 2.190481 3.437500 3.892004 2.458179 19 H 2.815922 2.841443 2.168081 1.102199 4.937163 6 7 8 9 10 6 H 0.000000 7 C 3.270569 0.000000 8 C 4.224519 2.809064 0.000000 9 H 3.946865 4.597377 2.670782 0.000000 10 C 4.873815 2.423314 1.396279 4.056498 0.000000 11 C 4.495258 1.396506 2.427537 4.843550 1.400053 12 H 4.989880 3.897192 1.088153 2.443581 2.158255 13 H 5.953359 3.408391 2.155413 4.747614 1.089507 14 H 5.396603 2.157077 3.411349 5.912347 2.159889 15 S 3.150109 4.231985 3.713112 2.455143 4.733058 16 O 2.059918 3.520730 4.178421 3.660315 4.879339 17 O 4.308684 4.373547 3.584686 2.907635 4.431162 18 H 1.805513 2.683746 4.601840 4.983303 4.840949 19 H 2.458154 4.186705 3.296868 1.766086 4.506663 11 12 13 14 15 11 C 0.000000 12 H 3.412958 0.000000 13 H 2.159251 2.482601 0.000000 14 H 1.088446 4.308236 2.484109 0.000000 15 S 4.950551 4.054451 5.634304 5.956914 0.000000 16 O 4.618442 4.865669 5.913671 5.529262 1.683885 17 O 4.777603 3.826493 5.164738 5.688040 1.457345 18 H 4.061823 5.554229 5.907200 4.751613 3.576111 19 H 4.862725 3.545787 5.420187 5.938968 2.452629 16 17 18 19 16 O 0.000000 17 O 2.656468 0.000000 18 H 2.005956 4.317212 0.000000 19 H 2.896089 3.575456 3.908359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493198 0.8455179 0.6993908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2646525568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000569 -0.000109 -0.000098 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) = -0.736904055510E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=5.66D-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=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-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=7.38D-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=5.89D-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 6 0.000058530 -0.000292102 -0.001587937 2 6 0.000293122 -0.000694540 -0.001562717 3 6 -0.000044158 -0.000566303 -0.001050234 4 6 -0.000300540 -0.000560104 -0.000372057 5 1 -0.000001055 -0.000056417 -0.000087136 6 1 -0.000155646 0.000083463 -0.000196542 7 6 -0.000196983 -0.000495508 -0.000620638 8 6 -0.000560560 -0.000195007 -0.000075546 9 1 -0.000036060 -0.000052869 -0.000047676 10 6 -0.001278323 0.000168727 0.001312137 11 6 -0.001128981 0.000153889 0.001156399 12 1 -0.000049069 -0.000015440 -0.000003423 13 1 -0.000144549 0.000063371 0.000222163 14 1 -0.000124004 0.000047381 0.000214319 15 16 0.001740894 -0.000244268 0.002160111 16 8 0.001901699 0.000257484 0.001660877 17 8 0.000083245 0.002609027 -0.000879907 18 1 0.000041725 -0.000137794 -0.000235069 19 1 -0.000099287 -0.000072990 -0.000007124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609027 RMS 0.000802853 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009796077 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90035 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372869 1.879680 0.243894 2 6 0 -0.745587 0.885542 0.192767 3 6 0 -0.514330 -0.399627 0.726859 4 6 0 0.822949 -0.678259 1.307700 5 1 0 -2.125991 2.158604 -0.878461 6 1 0 0.604475 2.205643 1.276647 7 6 0 -1.944681 1.165024 -0.471309 8 6 0 -1.481069 -1.402299 0.568753 9 1 0 0.949307 -1.725934 1.626695 10 6 0 -2.657395 -1.125916 -0.131011 11 6 0 -2.894041 0.155255 -0.643283 12 1 0 -1.302157 -2.400820 0.962485 13 1 0 -3.392377 -1.915097 -0.285851 14 1 0 -3.813441 0.360864 -1.188381 15 16 0 2.013937 -0.288305 -0.053452 16 8 0 1.581352 1.319365 -0.303304 17 8 0 1.669506 -1.191017 -1.144688 18 1 0 0.201474 2.772098 -0.390061 19 1 0 1.048468 -0.054328 2.188067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497287 0.000000 3 C 2.493114 1.410813 0.000000 4 C 2.806653 2.479689 1.484361 0.000000 5 H 2.753503 2.161880 3.423309 4.639324 0.000000 6 H 1.107461 2.177184 2.888152 2.892332 3.478813 7 C 2.528494 1.398904 2.435086 3.771252 1.088965 8 C 3.783385 2.432389 1.401761 2.525624 3.897484 9 H 3.904468 3.427627 2.170491 1.102428 5.551837 10 C 4.284467 2.793887 2.419951 3.792504 3.410153 11 C 3.799134 2.418295 2.801465 4.279847 2.158383 12 H 4.652393 3.420878 2.163553 2.757257 4.985591 13 H 5.371967 3.883059 3.406667 4.673130 4.306966 14 H 4.677970 3.405082 3.889810 5.367151 2.485037 15 S 2.735266 3.008906 2.648285 1.850203 4.879242 16 O 1.440073 2.418457 2.899664 2.676006 3.844413 17 O 3.610901 3.454498 2.982973 2.644576 5.069184 18 H 1.108010 2.189910 3.437983 3.895329 2.456013 19 H 2.824292 2.843099 2.167187 1.102358 4.937393 6 7 8 9 10 6 H 0.000000 7 C 3.261354 0.000000 8 C 4.227038 2.808526 0.000000 9 H 3.962163 4.597219 2.670338 0.000000 10 C 4.870378 2.423257 1.396353 4.056828 0.000000 11 C 4.486628 1.396601 2.427240 4.843861 1.399937 12 H 4.995341 3.896645 1.088153 2.442485 2.158190 13 H 5.949514 3.408426 2.155553 4.748034 1.089486 14 H 5.384937 2.157112 3.411191 5.912964 2.159858 15 S 3.158405 4.237620 3.720644 2.454203 4.746468 16 O 2.058159 3.533405 4.188837 3.660358 4.896535 17 O 4.305165 4.366545 3.592581 2.912968 4.444531 18 H 1.805878 2.682399 4.601724 4.985865 4.840945 19 H 2.476951 4.185456 3.292076 1.766136 4.501094 11 12 13 14 15 11 C 0.000000 12 H 3.412639 0.000000 13 H 2.159272 2.482597 0.000000 14 H 1.088441 4.308093 2.484322 0.000000 15 S 4.963154 4.060951 5.650548 5.972254 0.000000 16 O 4.636796 4.874076 5.932961 5.550304 1.683496 17 O 4.784330 3.838565 5.185031 5.698504 1.457503 18 H 4.061305 5.554220 5.907319 4.750885 3.572730 19 H 4.858379 3.540270 5.413301 5.933881 2.451792 16 17 18 19 16 O 0.000000 17 O 2.649097 0.000000 18 H 2.005498 4.293117 0.000000 19 H 2.894465 3.575612 3.918268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570289 0.8425215 0.6973220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2024962216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 -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) = -0.741016384969E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=7.63D-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=3.79D-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 6 0.000024666 -0.000246122 -0.001429801 2 6 0.000232090 -0.000612446 -0.001403538 3 6 -0.000071231 -0.000487282 -0.000928295 4 6 -0.000276591 -0.000520074 -0.000402596 5 1 -0.000002673 -0.000053593 -0.000083819 6 1 -0.000150696 0.000077802 -0.000194036 7 6 -0.000199016 -0.000455635 -0.000593764 8 6 -0.000555835 -0.000129367 0.000024013 9 1 -0.000033716 -0.000048885 -0.000048916 10 6 -0.001168805 0.000175474 0.001239994 11 6 -0.000999133 0.000137860 0.001011509 12 1 -0.000050342 -0.000007806 0.000011055 13 1 -0.000128596 0.000062499 0.000208422 14 1 -0.000106433 0.000041095 0.000185872 15 16 0.001521420 -0.000237361 0.001737473 16 8 0.001680200 0.000254913 0.001737093 17 8 0.000324184 0.002252051 -0.000845057 18 1 0.000043959 -0.000136743 -0.000212382 19 1 -0.000083452 -0.000066380 -0.000013227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252051 RMS 0.000719145 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011628900 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.16597 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372471 1.877687 0.232519 2 6 0 -0.743790 0.880685 0.181687 3 6 0 -0.514856 -0.403264 0.719599 4 6 0 0.820734 -0.682549 1.304232 5 1 0 -2.126004 2.154177 -0.886705 6 1 0 0.590435 2.215435 1.264703 7 6 0 -1.946056 1.161733 -0.476113 8 6 0 -1.485565 -1.403322 0.569431 9 1 0 0.945990 -1.730841 1.621837 10 6 0 -2.666832 -1.124374 -0.121021 11 6 0 -2.902097 0.156093 -0.635422 12 1 0 -1.307232 -2.401512 0.964267 13 1 0 -3.406703 -1.910747 -0.266438 14 1 0 -3.825636 0.364474 -1.172399 15 16 0 2.018467 -0.288886 -0.048407 16 8 0 1.591723 1.320664 -0.292610 17 8 0 1.672026 -1.178139 -1.150163 18 1 0 0.203709 2.762750 -0.412637 19 1 0 1.041058 -0.060303 2.187326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497544 0.000000 3 C 2.495463 1.410774 0.000000 4 C 2.811462 2.480231 1.484452 0.000000 5 H 2.751633 2.161888 3.422939 4.640095 0.000000 6 H 1.107694 2.175922 2.894199 2.907389 3.465739 7 C 2.527907 1.398976 2.434600 3.771755 1.088996 8 C 3.785608 2.432542 1.401764 2.525562 3.896960 9 H 3.909042 3.427748 2.170384 1.102487 5.551873 10 C 4.286575 2.794635 2.420256 3.793372 3.409936 11 C 3.800000 2.418882 2.801407 4.280777 2.158194 12 H 4.654933 3.420923 2.163496 2.756565 4.985056 13 H 5.374322 3.883813 3.406985 4.674045 4.306799 14 H 4.678430 3.405554 3.889774 5.368307 2.484634 15 S 2.735373 3.008472 2.649650 1.849099 4.883436 16 O 1.439657 2.423461 2.904165 2.675293 3.856059 17 O 3.597044 3.442201 2.979747 2.644686 5.059523 18 H 1.108171 2.189325 3.438305 3.898518 2.454112 19 H 2.832682 2.844948 2.166268 1.102536 4.938003 6 7 8 9 10 6 H 0.000000 7 C 3.251848 0.000000 8 C 4.229489 2.807975 0.000000 9 H 3.978323 4.596989 2.669697 0.000000 10 C 4.866656 2.423199 1.396398 4.056826 0.000000 11 C 4.477627 1.396677 2.426935 4.843915 1.399841 12 H 5.000760 3.896089 1.088155 2.441148 2.158111 13 H 5.945324 3.408458 2.155673 4.748040 1.089466 14 H 5.372821 2.157141 3.411013 5.913249 2.159836 15 S 3.167831 4.243192 3.728530 2.453397 4.759763 16 O 2.056311 3.546099 4.199157 3.659749 4.913547 17 O 4.303227 4.361177 3.602512 2.918320 4.459564 18 H 1.806262 2.681189 4.601550 4.988229 4.840948 19 H 2.496653 4.184511 3.287112 1.766214 4.495460 11 12 13 14 15 11 C 0.000000 12 H 3.412323 0.000000 13 H 2.159306 2.482592 0.000000 14 H 1.088435 4.307944 2.484532 0.000000 15 S 4.975394 4.068043 5.666607 5.986968 0.000000 16 O 4.654908 4.882446 5.952055 5.571007 1.682973 17 O 4.792467 3.852718 5.206839 5.710030 1.457621 18 H 4.060828 5.554134 5.907454 4.750220 3.569103 19 H 4.854195 3.534346 5.406263 5.928988 2.450731 16 17 18 19 16 O 0.000000 17 O 2.643078 0.000000 18 H 2.005144 4.269720 0.000000 19 H 2.891433 3.575823 3.928179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644485 0.8394229 0.6951756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1291576139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000581 -0.000100 -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) = -0.744742839289E-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=1.00D-03 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 6 0.000002686 -0.000209376 -0.001288141 2 6 0.000185493 -0.000543962 -0.001253415 3 6 -0.000090385 -0.000424998 -0.000818050 4 6 -0.000250910 -0.000496022 -0.000422694 5 1 -0.000003056 -0.000050722 -0.000079784 6 1 -0.000143066 0.000071055 -0.000191538 7 6 -0.000191565 -0.000418521 -0.000562769 8 6 -0.000545803 -0.000075842 0.000104144 9 1 -0.000031018 -0.000046831 -0.000051795 10 6 -0.001067082 0.000182692 0.001164718 11 6 -0.000878134 0.000125734 0.000878479 12 1 -0.000051051 -0.000001449 0.000022499 13 1 -0.000114171 0.000062049 0.000194517 14 1 -0.000090959 0.000036055 0.000159601 15 16 0.001337680 -0.000208058 0.001399155 16 8 0.001461642 0.000249163 0.001747408 17 8 0.000494308 0.001947982 -0.000795462 18 1 0.000045442 -0.000135277 -0.000190152 19 1 -0.000070052 -0.000063672 -0.000016722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947982 RMS 0.000646585 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013636598 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43161 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371819 1.875777 0.221222 2 6 0 -0.742211 0.875912 0.170796 3 6 0 -0.515557 -0.406752 0.712568 4 6 0 0.818536 -0.687094 1.300288 5 1 0 -2.125994 2.149649 -0.895333 6 1 0 0.575816 2.225712 1.252448 7 6 0 -1.947464 1.158427 -0.481108 8 6 0 -1.490432 -1.404019 0.570816 9 1 0 0.942629 -1.736106 1.616161 10 6 0 -2.676318 -1.122617 -0.110707 11 6 0 -2.909919 0.156935 -0.627927 12 1 0 -1.312920 -2.401701 0.967312 13 1 0 -3.421038 -1.906095 -0.246530 14 1 0 -3.837222 0.367924 -1.157334 15 16 0 2.022870 -0.289420 -0.043897 16 8 0 1.601746 1.322018 -0.280963 17 8 0 1.675782 -1.165843 -1.155801 18 1 0 0.206091 2.753051 -0.435515 19 1 0 1.034188 -0.066782 2.186129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497777 0.000000 3 C 2.497758 1.410715 0.000000 4 C 2.816425 2.480861 1.484524 0.000000 5 H 2.749685 2.161918 3.422578 4.640918 0.000000 6 H 1.107925 2.174655 2.900419 2.923293 3.452322 7 C 2.527238 1.399081 2.434133 3.772277 1.089026 8 C 3.787778 2.432682 1.401791 2.525361 3.896420 9 H 3.913742 3.427886 2.170246 1.102543 5.551859 10 C 4.288553 2.795377 2.420565 3.794021 3.409724 11 C 3.800695 2.419473 2.801365 4.281563 2.157998 12 H 4.657448 3.420950 2.163448 2.755695 4.984509 13 H 5.376534 3.884565 3.407304 4.674677 4.306640 14 H 4.678682 3.406035 3.889745 5.369270 2.484249 15 S 2.735751 3.008282 2.651342 1.848080 4.887440 16 O 1.439291 2.428421 2.908388 2.674005 3.867617 17 O 3.584406 3.431518 2.978085 2.645080 5.051122 18 H 1.108322 2.188730 3.438491 3.901628 2.452375 19 H 2.841325 2.847075 2.165334 1.102727 4.939101 6 7 8 9 10 6 H 0.000000 7 C 3.242107 0.000000 8 C 4.231897 2.807410 0.000000 9 H 3.995352 4.596683 2.668860 0.000000 10 C 4.862703 2.423135 1.396420 4.056504 0.000000 11 C 4.468333 1.396733 2.426625 4.843724 1.399764 12 H 5.006154 3.895520 1.088158 2.439574 2.158017 13 H 5.940843 3.408481 2.155777 4.747642 1.089446 14 H 5.360348 2.157165 3.410822 5.913222 2.159823 15 S 3.178107 4.248643 3.736776 2.452674 4.772950 16 O 2.054396 3.558610 4.209320 3.658638 4.930219 17 O 4.302585 4.357219 3.614256 2.923437 4.476033 18 H 1.806655 2.680057 4.601318 4.990430 4.840928 19 H 2.517418 4.183962 3.281943 1.766321 4.489778 11 12 13 14 15 11 C 0.000000 12 H 3.412011 0.000000 13 H 2.159352 2.482579 0.000000 14 H 1.088429 4.307789 2.484741 0.000000 15 S 4.987257 4.075754 5.682502 6.001043 0.000000 16 O 4.672572 4.890762 5.970784 5.591126 1.682343 17 O 4.801776 3.868759 5.229945 5.722383 1.457710 18 H 4.060340 5.553989 5.907573 4.749551 3.565204 19 H 4.850252 3.527929 5.399069 5.924386 2.449505 16 17 18 19 16 O 0.000000 17 O 2.638233 0.000000 18 H 2.004892 4.246944 0.000000 19 H 2.887461 3.576042 3.938301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715897 0.8362550 0.6929780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0467142590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000580 -0.000102 -0.000139 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) = -0.748123855012E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=7.36D-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 6 -0.000009540 -0.000181054 -0.001160763 2 6 0.000150134 -0.000486552 -0.001113112 3 6 -0.000103441 -0.000375868 -0.000718018 4 6 -0.000225276 -0.000479743 -0.000431422 5 1 -0.000002573 -0.000047899 -0.000075264 6 1 -0.000133399 0.000063494 -0.000188519 7 6 -0.000177821 -0.000384118 -0.000528784 8 6 -0.000530213 -0.000033471 0.000165291 9 1 -0.000028132 -0.000045575 -0.000054873 10 6 -0.000972033 0.000189204 0.001086800 11 6 -0.000767215 0.000116723 0.000758898 12 1 -0.000051041 0.000003714 0.000030935 13 1 -0.000101017 0.000061748 0.000180459 14 1 -0.000077435 0.000032040 0.000135993 15 16 0.001181590 -0.000168866 0.001132671 16 8 0.001252478 0.000239034 0.001705006 17 8 0.000607511 0.001693410 -0.000738232 18 1 0.000046274 -0.000133232 -0.000168654 19 1 -0.000058851 -0.000062989 -0.000018412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705006 RMS 0.000582592 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015782664 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69728 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370966 1.873911 0.209999 2 6 0 -0.740810 0.871195 0.160143 3 6 0 -0.516410 -0.410138 0.705787 4 6 0 0.816373 -0.691951 1.295915 5 1 0 -2.125879 2.145034 -0.904290 6 1 0 0.560824 2.236356 1.239847 7 6 0 -1.948851 1.155108 -0.486257 8 6 0 -1.495644 -1.404418 0.572858 9 1 0 0.939263 -1.741823 1.609587 10 6 0 -2.685830 -1.120630 -0.100129 11 6 0 -2.917480 0.157803 -0.620813 12 1 0 -1.319197 -2.401431 0.971521 13 1 0 -3.435361 -1.901113 -0.226233 14 1 0 -3.848175 0.371263 -1.143218 15 16 0 2.027166 -0.289868 -0.039834 16 8 0 1.611318 1.323399 -0.268617 17 8 0 1.680615 -1.154033 -1.161545 18 1 0 0.208607 2.743006 -0.458587 19 1 0 1.027815 -0.073933 2.184615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497988 0.000000 3 C 2.500024 1.410637 0.000000 4 C 2.821568 2.481576 1.484581 0.000000 5 H 2.747614 2.161967 3.422228 4.641792 0.000000 6 H 1.108151 2.173402 2.906817 2.939972 3.438610 7 C 2.526460 1.399215 2.433691 3.772828 1.089056 8 C 3.789899 2.432801 1.401842 2.525042 3.895866 9 H 3.918589 3.428031 2.170074 1.102598 5.551786 10 C 4.290391 2.796107 2.420884 3.794486 3.409513 11 C 3.801203 2.420064 2.801350 4.282240 2.157794 12 H 4.659948 3.420957 2.163407 2.754671 4.983949 13 H 5.378589 3.885304 3.407630 4.675066 4.306484 14 H 4.678707 3.406524 3.889739 5.370084 2.483879 15 S 2.736303 3.008280 2.653337 1.847138 4.891198 16 O 1.438962 2.433276 2.912361 2.672328 3.878893 17 O 3.572780 3.422237 2.977789 2.645665 5.043750 18 H 1.108465 2.188126 3.438566 3.904688 2.450724 19 H 2.850378 2.849524 2.164393 1.102924 4.940743 6 7 8 9 10 6 H 0.000000 7 C 3.232182 0.000000 8 C 4.234285 2.806830 0.000000 9 H 4.013207 4.596300 2.667849 0.000000 10 C 4.858565 2.423060 1.396421 4.055898 0.000000 11 C 4.458815 1.396769 2.426314 4.843317 1.399702 12 H 5.011542 3.894939 1.088164 2.437797 2.157909 13 H 5.936121 3.408491 2.155865 4.746887 1.089427 14 H 5.347602 2.157184 3.410625 5.912921 2.159821 15 S 3.188974 4.253935 3.745371 2.451998 4.786035 16 O 2.052436 3.570784 4.219275 3.657170 4.946428 17 O 4.302947 4.354443 3.627598 2.928185 4.493725 18 H 1.807050 2.678957 4.601030 4.992484 4.840862 19 H 2.539312 4.183855 3.276552 1.766453 4.484060 11 12 13 14 15 11 C 0.000000 12 H 3.411703 0.000000 13 H 2.159405 2.482555 0.000000 14 H 1.088424 4.307631 2.484949 0.000000 15 S 4.998746 4.084077 5.698250 6.014498 0.000000 16 O 4.689634 4.899003 5.989010 5.610487 1.681637 17 O 4.812045 3.886495 5.254155 5.735363 1.457776 18 H 4.059804 5.553794 5.907650 4.748828 3.561017 19 H 4.846595 3.520982 5.391726 5.920131 2.448163 16 17 18 19 16 O 0.000000 17 O 2.634348 0.000000 18 H 2.004738 4.224674 0.000000 19 H 2.882943 3.576248 3.948768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784768 0.8330442 0.6907524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9571547199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -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) = -0.751190872085E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=2.36D-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 6 -0.000014326 -0.000159467 -0.001045789 2 6 0.000123157 -0.000437513 -0.000983228 3 6 -0.000111669 -0.000336425 -0.000627430 4 6 -0.000200779 -0.000465832 -0.000429534 5 1 -0.000001634 -0.000045149 -0.000070361 6 1 -0.000122390 0.000055449 -0.000184767 7 6 -0.000160823 -0.000352058 -0.000492454 8 6 -0.000509023 -0.000000774 0.000208882 9 1 -0.000025237 -0.000044361 -0.000057345 10 6 -0.000882527 0.000194000 0.001006977 11 6 -0.000666781 0.000109811 0.000653160 12 1 -0.000050225 0.000007812 0.000036611 13 1 -0.000088887 0.000061358 0.000166318 14 1 -0.000065665 0.000028793 0.000115226 15 16 0.001046446 -0.000128581 0.000924853 16 8 0.001057477 0.000224840 0.001623690 17 8 0.000675871 0.001481772 -0.000677729 18 1 0.000046571 -0.000130566 -0.000148124 19 1 -0.000049558 -0.000063109 -0.000018955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623690 RMS 0.000525176 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018057017 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96297 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369960 1.872050 0.198837 2 6 0 -0.739554 0.866507 0.149761 3 6 0 -0.517399 -0.413463 0.699267 4 6 0 0.814253 -0.697152 1.291166 5 1 0 -2.125608 2.140342 -0.913520 6 1 0 0.545631 2.247267 1.226865 7 6 0 -1.950182 1.151779 -0.491524 8 6 0 -1.501165 -1.404546 0.575498 9 1 0 0.935918 -1.748043 1.602097 10 6 0 -2.695344 -1.118409 -0.089340 11 6 0 -2.924767 0.158715 -0.614073 12 1 0 -1.326020 -2.400750 0.976772 13 1 0 -3.449647 -1.895784 -0.205644 14 1 0 -3.858505 0.374533 -1.130031 15 16 0 2.031372 -0.290213 -0.036129 16 8 0 1.620376 1.324777 -0.255792 17 8 0 1.686378 -1.142600 -1.167357 18 1 0 0.211249 2.732615 -0.481778 19 1 0 1.021887 -0.081855 2.182898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498182 0.000000 3 C 2.502280 1.410543 0.000000 4 C 2.826903 2.482368 1.484628 0.000000 5 H 2.745393 2.162029 3.421891 4.642714 0.000000 6 H 1.108373 2.172177 2.913396 2.957346 3.424646 7 C 2.525559 1.399374 2.433276 3.773411 1.089087 8 C 3.791974 2.432896 1.401914 2.524628 3.895297 9 H 3.923585 3.428171 2.169870 1.102657 5.551649 10 C 4.292084 2.796815 2.421218 3.794802 3.409300 11 C 3.801522 2.420655 2.801370 4.282840 2.157584 12 H 4.662440 3.420943 2.163374 2.753517 4.983378 13 H 5.380482 3.886022 3.407965 4.675254 4.306330 14 H 4.678501 3.407017 3.889764 5.370788 2.483524 15 S 2.736948 3.008420 2.655604 1.846264 4.894680 16 O 1.438658 2.437982 2.916110 2.670414 3.889750 17 O 3.561960 3.414156 2.978684 2.646386 5.037200 18 H 1.108602 2.187516 3.438546 3.907716 2.449100 19 H 2.859939 2.852316 2.163452 1.103126 4.942943 6 7 8 9 10 6 H 0.000000 7 C 3.222117 0.000000 8 C 4.236673 2.806235 0.000000 9 H 4.031826 4.595845 2.666696 0.000000 10 C 4.854286 2.422968 1.396405 4.055054 0.000000 11 C 4.449131 1.396786 2.426007 4.842729 1.399652 12 H 5.016940 3.894346 1.088172 2.435861 2.157786 13 H 5.931206 3.408485 2.155941 4.745833 1.089409 14 H 5.334652 2.157198 3.410426 5.912389 2.159828 15 S 3.200217 4.259049 3.754283 2.451341 4.799019 16 O 2.050448 3.582511 4.228980 3.655469 4.962087 17 O 4.304045 4.352642 3.642333 2.932511 4.512449 18 H 1.807439 2.677857 4.600684 4.994394 4.840731 19 H 2.562348 4.184206 3.270938 1.766607 4.478316 11 12 13 14 15 11 C 0.000000 12 H 3.411399 0.000000 13 H 2.159463 2.482517 0.000000 14 H 1.088419 4.307469 2.485155 0.000000 15 S 5.009878 4.092971 5.713857 6.027368 0.000000 16 O 4.705996 4.907139 6.006635 5.628979 1.680881 17 O 4.823091 3.905735 5.279293 5.748810 1.457827 18 H 4.059194 5.553557 5.907664 4.748019 3.556535 19 H 4.843243 3.513499 5.384244 5.916250 2.446744 16 17 18 19 16 O 0.000000 17 O 2.631208 0.000000 18 H 2.004674 4.202775 0.000000 19 H 2.878195 3.576441 3.959656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851406 0.8298118 0.6885176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8622540645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000569 -0.000117 -0.000170 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) = -0.753968860991E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=5.88D-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 6 -0.000013795 -0.000142707 -0.000941705 2 6 0.000102331 -0.000394532 -0.000863957 3 6 -0.000115931 -0.000303563 -0.000545824 4 6 -0.000177982 -0.000450954 -0.000418664 5 1 -0.000000592 -0.000042458 -0.000065122 6 1 -0.000110676 0.000047236 -0.000180331 7 6 -0.000143194 -0.000321957 -0.000454275 8 6 -0.000482660 0.000023784 0.000236793 9 1 -0.000022466 -0.000042741 -0.000058837 10 6 -0.000797552 0.000196204 0.000926122 11 6 -0.000576673 0.000104221 0.000560833 12 1 -0.000048586 0.000010984 0.000039872 13 1 -0.000077587 0.000060686 0.000152190 14 1 -0.000055451 0.000026085 0.000097262 15 16 0.000927176 -0.000092485 0.000763066 16 8 0.000879744 0.000207705 0.001516468 17 8 0.000709294 0.001305133 -0.000616316 18 1 0.000046464 -0.000127368 -0.000128722 19 1 -0.000041864 -0.000063273 -0.000018852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516468 RMS 0.000472910 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020488584 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.22867 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368846 1.870166 0.187709 2 6 0 -0.738417 0.861829 0.139665 3 6 0 -0.518505 -0.416753 0.693008 4 6 0 0.812179 -0.702704 1.286094 5 1 0 -2.125158 2.135585 -0.922964 6 1 0 0.530373 2.258373 1.213464 7 6 0 -1.951437 1.148444 -0.496872 8 6 0 -1.506954 -1.404434 0.578667 9 1 0 0.932608 -1.754779 1.593714 10 6 0 -2.704837 -1.115957 -0.078391 11 6 0 -2.931787 0.159685 -0.607684 12 1 0 -1.333326 -2.399703 0.982930 13 1 0 -3.463869 -1.890107 -0.184855 14 1 0 -3.868244 0.377770 -1.117716 15 16 0 2.035501 -0.290450 -0.032701 16 8 0 1.628886 1.326124 -0.242663 17 8 0 1.692943 -1.131442 -1.173210 18 1 0 0.214019 2.721868 -0.505053 19 1 0 1.016350 -0.090591 2.181062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498360 0.000000 3 C 2.504540 1.410434 0.000000 4 C 2.832429 2.483226 1.484668 0.000000 5 H 2.743008 2.162101 3.421568 4.643680 0.000000 6 H 1.108589 2.170992 2.920158 2.975344 3.410461 7 C 2.524529 1.399551 2.432890 3.774029 1.089119 8 C 3.794005 2.432965 1.402005 2.524135 3.894714 9 H 3.928728 3.428297 2.169634 1.102721 5.551444 10 C 4.293631 2.797497 2.421568 3.794996 3.409084 11 C 3.801653 2.421240 2.801430 4.283385 2.157366 12 H 4.664927 3.420907 2.163349 2.752254 4.982797 13 H 5.382208 3.886715 3.408311 4.675275 4.306175 14 H 4.678067 3.407512 3.889826 5.371414 2.483182 15 S 2.737623 3.008668 2.658111 1.845452 4.897886 16 O 1.438368 2.442513 2.919656 2.668381 3.900112 17 O 3.551758 3.407093 2.980612 2.647214 5.031300 18 H 1.108733 2.186903 3.438443 3.910717 2.447473 19 H 2.870067 2.855453 2.162514 1.103329 4.945695 6 7 8 9 10 6 H 0.000000 7 C 3.211942 0.000000 8 C 4.239083 2.805626 0.000000 9 H 4.051144 4.595320 2.665432 0.000000 10 C 4.849904 2.422860 1.396377 4.054015 0.000000 11 C 4.439326 1.396785 2.425705 4.841991 1.399614 12 H 5.022369 3.893742 1.088180 2.433812 2.157649 13 H 5.926141 3.408460 2.156005 4.744537 1.089391 14 H 5.321550 2.157205 3.410228 5.911667 2.159845 15 S 3.211673 4.263982 3.763471 2.450685 4.811897 16 O 2.048445 3.593731 4.238399 3.653635 4.977137 17 O 4.305651 4.351646 3.658269 2.936414 4.532034 18 H 1.807819 2.676739 4.600279 4.996155 4.840523 19 H 2.586513 4.185008 3.265106 1.766780 4.472553 11 12 13 14 15 11 C 0.000000 12 H 3.411099 0.000000 13 H 2.159524 2.482463 0.000000 14 H 1.088415 4.307306 2.485360 0.000000 15 S 5.020675 4.102371 5.729321 6.039700 0.000000 16 O 4.721605 4.915136 6.023590 5.646550 1.680099 17 O 4.834765 3.926286 5.305198 5.762603 1.457867 18 H 4.058498 5.553275 5.907597 4.747107 3.551757 19 H 4.840199 3.505495 5.376633 5.912745 2.445273 16 17 18 19 16 O 0.000000 17 O 2.628622 0.000000 18 H 2.004694 4.181106 0.000000 19 H 2.873452 3.576631 3.971005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916126 0.8265750 0.6862880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7635237780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000560 -0.000127 -0.000186 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) = -0.756478397001E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=5.94D-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=9.05D-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 6 -0.000009642 -0.000129023 -0.000847346 2 6 0.000085767 -0.000355613 -0.000755345 3 6 -0.000116982 -0.000275204 -0.000472768 4 6 -0.000157056 -0.000433266 -0.000400723 5 1 0.000000300 -0.000039789 -0.000059597 6 1 -0.000098787 0.000039109 -0.000175436 7 6 -0.000126475 -0.000293350 -0.000414583 8 6 -0.000451484 0.000041707 0.000251178 9 1 -0.000019894 -0.000040497 -0.000059234 10 6 -0.000716619 0.000195479 0.000844939 11 6 -0.000496528 0.000099051 0.000481073 12 1 -0.000046169 0.000013350 0.000041094 13 1 -0.000066994 0.000059590 0.000138178 14 1 -0.000046613 0.000023737 0.000081933 15 16 0.000820186 -0.000063067 0.000636186 16 8 0.000720779 0.000189054 0.001394589 17 8 0.000715604 0.001155595 -0.000555172 18 1 0.000046091 -0.000123825 -0.000110514 19 1 -0.000035484 -0.000063037 -0.000018452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394589 RMS 0.000424820 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023144685 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.49438 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367659 1.868236 0.176582 2 6 0 -0.737380 0.857153 0.129859 3 6 0 -0.519712 -0.420028 0.687002 4 6 0 0.810152 -0.708602 1.280747 5 1 0 -2.124532 2.130777 -0.932552 6 1 0 0.515143 2.269638 1.199598 7 6 0 -1.952614 1.145109 -0.502260 8 6 0 -1.512963 -1.404107 0.582290 9 1 0 0.929339 -1.762017 1.584487 10 6 0 -2.714284 -1.113283 -0.067331 11 6 0 -2.938550 0.160722 -0.601609 12 1 0 -1.341038 -2.398336 0.989856 13 1 0 -3.477990 -1.884095 -0.163955 14 1 0 -3.877439 0.381001 -1.106192 15 16 0 2.039561 -0.290586 -0.029482 16 8 0 1.636839 1.327419 -0.229361 17 8 0 1.700191 -1.120472 -1.179084 18 1 0 0.216926 2.710749 -0.528416 19 1 0 1.011156 -0.100143 2.179167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498526 0.000000 3 C 2.506812 1.410311 0.000000 4 C 2.838146 2.484146 1.484704 0.000000 5 H 2.740460 2.162181 3.421259 4.644689 0.000000 6 H 1.108800 2.169855 2.927112 2.993915 3.396062 7 C 2.523371 1.399746 2.432531 3.774683 1.089151 8 C 3.795994 2.433007 1.402114 2.523575 3.894120 9 H 3.934008 3.428402 2.169369 1.102791 5.551168 10 C 4.295034 2.798151 2.421934 3.795092 3.408862 11 C 3.801605 2.421821 2.801530 4.283895 2.157143 12 H 4.667408 3.420849 2.163331 2.750898 4.982206 13 H 5.383768 3.887378 3.408669 4.675158 4.306017 14 H 4.677417 3.408007 3.889926 5.371984 2.482851 15 S 2.738290 3.009002 2.660824 1.844691 4.900837 16 O 1.438086 2.446856 2.923013 2.666312 3.909958 17 O 3.542012 3.400895 2.983432 2.648126 5.025923 18 H 1.108860 2.186286 3.438262 3.913687 2.445837 19 H 2.880790 2.858925 2.161583 1.103533 4.948974 6 7 8 9 10 6 H 0.000000 7 C 3.201673 0.000000 8 C 4.241543 2.805004 0.000000 9 H 4.071110 4.594730 2.664083 0.000000 10 C 4.845458 2.422733 1.396338 4.052820 0.000000 11 C 4.429433 1.396767 2.425409 4.841127 1.399584 12 H 5.027861 3.893127 1.088190 2.431687 2.157501 13 H 5.920970 3.408415 2.156061 4.743048 1.089373 14 H 5.308333 2.157208 3.410034 5.910786 2.159872 15 S 3.223234 4.268747 3.772880 2.450020 4.824656 16 O 2.046437 3.604425 4.247501 3.651741 4.991548 17 O 4.307588 4.351314 3.675221 2.939917 4.552322 18 H 1.808189 2.675597 4.599808 4.997752 4.840228 19 H 2.611790 4.186244 3.259067 1.766965 4.466778 11 12 13 14 15 11 C 0.000000 12 H 3.410804 0.000000 13 H 2.159586 2.482395 0.000000 14 H 1.088411 4.307140 2.485564 0.000000 15 S 5.031163 4.112191 5.744625 6.051547 0.000000 16 O 4.736448 4.922956 6.039832 5.663197 1.679309 17 O 4.846943 3.947950 5.331713 5.776651 1.457898 18 H 4.057712 5.552941 5.907438 4.746090 3.546681 19 H 4.837453 3.496995 5.368904 5.909606 2.443772 16 17 18 19 16 O 0.000000 17 O 2.626434 0.000000 18 H 2.004791 4.159531 0.000000 19 H 2.868871 3.576827 3.982828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979223 0.8233479 0.6840738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6622195058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -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) = -0.758737149740E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=6.00D-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=9.00D-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 6 -0.000003130 -0.000117009 -0.000761813 2 6 0.000072344 -0.000319536 -0.000656993 3 6 -0.000115271 -0.000249588 -0.000407844 4 6 -0.000137958 -0.000411976 -0.000377536 5 1 0.000000895 -0.000037106 -0.000053839 6 1 -0.000087116 0.000031232 -0.000170420 7 6 -0.000111851 -0.000265986 -0.000373880 8 6 -0.000416438 0.000054153 0.000254055 9 1 -0.000017551 -0.000037569 -0.000058567 10 6 -0.000639276 0.000191494 0.000764328 11 6 -0.000425625 0.000094040 0.000412698 12 1 -0.000043062 0.000015007 0.000040637 13 1 -0.000057037 0.000057989 0.000124391 14 1 -0.000038987 0.000021628 0.000069002 15 16 0.000723011 -0.000040921 0.000535096 16 8 0.000580744 0.000170214 0.001267030 17 8 0.000700886 0.001026300 -0.000494885 18 1 0.000045590 -0.000120194 -0.000093476 19 1 -0.000030168 -0.000062173 -0.000017983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267030 RMS 0.000380254 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026146822 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.76011 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366427 1.866247 0.165410 2 6 0 -0.736427 0.852476 0.120338 3 6 0 -0.521003 -0.423294 0.681232 4 6 0 0.808169 -0.714823 1.275165 5 1 0 -2.123760 2.125938 -0.942209 6 1 0 0.500003 2.281062 1.185205 7 6 0 -1.953723 1.141783 -0.507646 8 6 0 -1.519140 -1.403592 0.586291 9 1 0 0.926111 -1.769725 1.574476 10 6 0 -2.723658 -1.110404 -0.056205 11 6 0 -2.945078 0.161830 -0.595806 12 1 0 -1.349071 -2.396689 0.997407 13 1 0 -3.491968 -1.877774 -0.143029 14 1 0 -3.886148 0.384245 -1.095357 15 16 0 2.043558 -0.290633 -0.026417 16 8 0 1.644247 1.328645 -0.215968 17 8 0 1.708016 -1.109624 -1.184954 18 1 0 0.219985 2.699227 -0.551910 19 1 0 1.006260 -0.110483 2.177254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498683 0.000000 3 C 2.509104 1.410177 0.000000 4 C 2.844050 2.485123 1.484737 0.000000 5 H 2.737753 2.162268 3.420961 4.645738 0.000000 6 H 1.109008 2.168770 2.934278 3.013037 3.381433 7 C 2.522092 1.399954 2.432197 3.775374 1.089183 8 C 3.797941 2.433022 1.402240 2.522958 3.893515 9 H 3.939417 3.428482 2.169078 1.102866 5.550820 10 C 4.296299 2.798777 2.422318 3.795107 3.408634 11 C 3.801389 2.422394 2.801668 4.284382 2.156914 12 H 4.669880 3.420769 2.163320 2.749456 4.981607 13 H 5.385168 3.888011 3.409040 4.674923 4.305855 14 H 4.676565 3.408503 3.890063 5.372517 2.482531 15 S 2.738922 3.009411 2.663707 1.843973 4.903573 16 O 1.437807 2.451010 2.926186 2.664257 3.919309 17 O 3.532584 3.395428 2.987009 2.649110 5.020985 18 H 1.108985 2.185665 3.438000 3.916619 2.444205 19 H 2.892121 2.862718 2.160663 1.103735 4.952742 6 7 8 9 10 6 H 0.000000 7 C 3.191313 0.000000 8 C 4.244092 2.804370 0.000000 9 H 4.091696 4.594078 2.662671 0.000000 10 C 4.840985 2.422590 1.396289 4.051498 0.000000 11 C 4.419473 1.396734 2.425119 4.840159 1.399562 12 H 5.033458 3.892502 1.088201 2.429515 2.157341 13 H 5.915738 3.408352 2.156109 4.741405 1.089355 14 H 5.295017 2.157205 3.409843 5.909774 2.159906 15 S 3.234842 4.273365 3.782447 2.449338 4.837278 16 O 2.044427 3.614607 4.256261 3.649836 5.005305 17 O 4.309722 4.351542 3.693002 2.943054 4.573162 18 H 1.808547 2.674435 4.599259 4.999166 4.839840 19 H 2.638170 4.187882 3.252836 1.767159 4.460994 11 12 13 14 15 11 C 0.000000 12 H 3.410512 0.000000 13 H 2.159648 2.482312 0.000000 14 H 1.088407 4.306973 2.485766 0.000000 15 S 5.041371 4.122332 5.759745 6.062961 0.000000 16 O 4.750541 4.930552 6.055340 5.678951 1.678523 17 O 4.859525 3.970519 5.358684 5.790885 1.457925 18 H 4.056839 5.552539 5.907175 4.744977 3.541302 19 H 4.834986 3.488031 5.361071 5.906809 2.442254 16 17 18 19 16 O 0.000000 17 O 2.624530 0.000000 18 H 2.004963 4.137914 0.000000 19 H 2.864546 3.577036 3.995126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040958 0.8201432 0.6818819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5593854020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.760760886169E-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=8.41D-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 6 0.000004922 -0.000105652 -0.000684385 2 6 0.000061223 -0.000285409 -0.000568411 3 6 -0.000111245 -0.000225753 -0.000350520 4 6 -0.000120539 -0.000387014 -0.000350671 5 1 0.000001134 -0.000034374 -0.000047931 6 1 -0.000075921 0.000023662 -0.000165675 7 6 -0.000099667 -0.000239658 -0.000332661 8 6 -0.000378390 0.000062108 0.000247458 9 1 -0.000015436 -0.000034002 -0.000056939 10 6 -0.000565439 0.000184326 0.000685047 11 6 -0.000363194 0.000088926 0.000354446 12 1 -0.000039389 0.000016034 0.000038840 13 1 -0.000047699 0.000055843 0.000110942 14 1 -0.000032415 0.000019685 0.000058200 15 16 0.000634014 -0.000025541 0.000452797 16 8 0.000458739 0.000152273 0.001140386 17 8 0.000669914 0.000911906 -0.000435862 18 1 0.000045096 -0.000116766 -0.000077486 19 1 -0.000025711 -0.000060594 -0.000017574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140386 RMS 0.000338786 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029674525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02583 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365176 1.864193 0.154136 2 6 0 -0.735550 0.847803 0.111088 3 6 0 -0.522359 -0.426552 0.675677 4 6 0 0.806231 -0.721342 1.269386 5 1 0 -2.122887 2.121091 -0.951848 6 1 0 0.484983 2.292683 1.170203 7 6 0 -1.954784 1.138477 -0.512982 8 6 0 -1.525429 -1.402912 0.590589 9 1 0 0.922919 -1.777858 1.563752 10 6 0 -2.732929 -1.107342 -0.045060 11 6 0 -2.951395 0.163012 -0.590224 12 1 0 -1.357326 -2.394805 1.005436 13 1 0 -3.505755 -1.871182 -0.122164 14 1 0 -3.894434 0.387517 -1.085097 15 16 0 2.047492 -0.290607 -0.023463 16 8 0 1.651137 1.329789 -0.202523 17 8 0 1.716314 -1.098854 -1.190799 18 1 0 0.223222 2.687255 -0.575619 19 1 0 1.001625 -0.121563 2.175345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498833 0.000000 3 C 2.511421 1.410032 0.000000 4 C 2.850141 2.486153 1.484770 0.000000 5 H 2.734895 2.162360 3.420674 4.646830 0.000000 6 H 1.109212 2.167742 2.941689 3.032719 3.366531 7 C 2.520699 1.400174 2.431886 3.776104 1.089216 8 C 3.799849 2.433012 1.402380 2.522289 3.892899 9 H 3.944950 3.428534 2.168763 1.102948 5.550404 10 C 4.297436 2.799374 2.422717 3.795052 3.408401 11 C 3.801016 2.422962 2.801840 4.284855 2.156680 12 H 4.672343 3.420668 2.163315 2.747932 4.981000 13 H 5.386416 3.888614 3.409422 4.674587 4.305687 14 H 4.675526 3.408998 3.890234 5.373026 2.482219 15 S 2.739506 3.009885 2.666723 1.843290 4.906144 16 O 1.437529 2.454982 2.929172 2.662239 3.928219 17 O 3.523361 3.390578 2.991217 2.650146 5.016434 18 H 1.109109 2.185039 3.437649 3.919499 2.442605 19 H 2.904062 2.866810 2.159756 1.103936 4.956955 6 7 8 9 10 6 H 0.000000 7 C 3.180844 0.000000 8 C 4.246779 2.803725 0.000000 9 H 4.112904 4.593366 2.661210 0.000000 10 C 4.836527 2.422430 1.396233 4.050073 0.000000 11 C 4.409455 1.396686 2.424833 4.839101 1.399547 12 H 5.039226 3.891867 1.088213 2.427315 2.157171 13 H 5.910497 3.408269 2.156150 4.739639 1.089338 14 H 5.281603 2.157197 3.409654 5.908650 2.159948 15 S 3.246485 4.277865 3.792104 2.448639 4.849737 16 O 2.042415 3.624314 4.264651 3.647944 5.018409 17 O 4.311964 4.352247 3.711427 2.945857 4.594404 18 H 1.808895 2.673265 4.598618 5.000372 4.839348 19 H 2.665673 4.189887 3.246430 1.767358 4.455205 11 12 13 14 15 11 C 0.000000 12 H 3.410222 0.000000 13 H 2.159709 2.482218 0.000000 14 H 1.088404 4.306803 2.485968 0.000000 15 S 5.051323 4.132683 5.774644 6.073994 0.000000 16 O 4.763924 4.937875 6.070107 5.693871 1.677749 17 O 4.872423 3.993770 5.385952 5.805253 1.457949 18 H 4.055886 5.552045 5.906796 4.743781 3.535604 19 H 4.832775 3.478644 5.353147 5.904323 2.440731 16 17 18 19 16 O 0.000000 17 O 2.622831 0.000000 18 H 2.005207 4.116114 0.000000 19 H 2.860514 3.577261 4.007888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101554 0.8169727 0.6797172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4559151753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.762564164331E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 6 0.000014046 -0.000094320 -0.000614421 2 6 0.000051914 -0.000252745 -0.000488952 3 6 -0.000105289 -0.000203131 -0.000300177 4 6 -0.000104642 -0.000358790 -0.000321393 5 1 0.000001030 -0.000031572 -0.000041974 6 1 -0.000065337 0.000016360 -0.000161605 7 6 -0.000089875 -0.000214288 -0.000291516 8 6 -0.000338372 0.000066358 0.000233331 9 1 -0.000013528 -0.000029911 -0.000054484 10 6 -0.000495162 0.000174206 0.000607869 11 6 -0.000308375 0.000083666 0.000305009 12 1 -0.000035298 0.000016490 0.000036021 13 1 -0.000038993 0.000053157 0.000097941 14 1 -0.000026751 0.000017870 0.000049246 15 16 0.000552155 -0.000015894 0.000384245 16 8 0.000353143 0.000136024 0.001019047 17 8 0.000626548 0.000808678 -0.000378573 18 1 0.000044738 -0.000113849 -0.000062337 19 1 -0.000021954 -0.000058310 -0.000017278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019047 RMS 0.000300151 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034000261 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.29157 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363924 1.862074 0.142691 2 6 0 -0.734740 0.843141 0.102096 3 6 0 -0.523760 -0.429797 0.670312 4 6 0 0.804336 -0.728122 1.263441 5 1 0 -2.121972 2.116265 -0.961371 6 1 0 0.470088 2.304576 1.154481 7 6 0 -1.955823 1.135209 -0.518217 8 6 0 -1.531770 -1.402093 0.595099 9 1 0 0.919759 -1.786361 1.552393 10 6 0 -2.742064 -1.104126 -0.033943 11 6 0 -2.957524 0.164270 -0.584808 12 1 0 -1.365702 -2.392725 1.013794 13 1 0 -3.519296 -1.864370 -0.101446 14 1 0 -3.902361 0.390827 -1.075291 15 16 0 2.051365 -0.290526 -0.020587 16 8 0 1.657541 1.330844 -0.189031 17 8 0 1.724982 -1.088133 -1.196590 18 1 0 0.226671 2.674764 -0.599667 19 1 0 0.997217 -0.133319 2.173452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498978 0.000000 3 C 2.513770 1.409877 0.000000 4 C 2.856424 2.487236 1.484803 0.000000 5 H 2.731894 2.162457 3.420395 4.647968 0.000000 6 H 1.109413 2.166775 2.949398 3.053006 3.351278 7 C 2.519198 1.400406 2.431594 3.776875 1.089249 8 C 3.801725 2.432978 1.402533 2.521569 3.892272 9 H 3.950607 3.428558 2.168428 1.103035 5.549922 10 C 4.298454 2.799948 2.423132 3.794936 3.408160 11 C 3.800501 2.423524 2.802043 4.285321 2.156439 12 H 4.674799 3.420546 2.163315 2.746324 4.980383 13 H 5.387521 3.889190 3.409816 4.674160 4.305513 14 H 4.674316 3.409494 3.890436 5.373519 2.481914 15 S 2.740038 3.010421 2.669833 1.842633 4.908610 16 O 1.437251 2.458784 2.931962 2.660258 3.936764 17 O 3.514240 3.386243 2.995926 2.651217 5.012240 18 H 1.109234 2.184405 3.437193 3.922308 2.441080 19 H 2.916615 2.871178 2.158866 1.104135 4.961561 6 7 8 9 10 6 H 0.000000 7 C 3.170234 0.000000 8 C 4.249675 2.803068 0.000000 9 H 4.134768 4.592600 2.659712 0.000000 10 C 4.832134 2.422255 1.396169 4.048562 0.000000 11 C 4.399381 1.396624 2.424551 4.837966 1.399537 12 H 5.045250 3.891223 1.088226 2.425098 2.156991 13 H 5.905307 3.408169 2.156185 4.737771 1.089319 14 H 5.268076 2.157184 3.409467 5.907428 2.159995 15 S 3.258186 4.282279 3.801777 2.447922 4.862004 16 O 2.040397 3.633598 4.272647 3.646073 5.030870 17 O 4.314252 4.353363 3.730303 2.948358 4.615897 18 H 1.809234 2.672105 4.597863 5.001337 4.838744 19 H 2.694345 4.192218 3.239870 1.767559 4.449414 11 12 13 14 15 11 C 0.000000 12 H 3.409934 0.000000 13 H 2.159771 2.482113 0.000000 14 H 1.088402 4.306632 2.486168 0.000000 15 S 5.061042 4.143131 5.789282 6.084693 0.000000 16 O 4.776647 4.944871 6.084136 5.708029 1.676995 17 O 4.885556 4.017473 5.413348 5.819710 1.457973 18 H 4.054861 5.551428 5.906288 4.742519 3.529559 19 H 4.830790 3.468877 5.345146 5.902112 2.439211 16 17 18 19 16 O 0.000000 17 O 2.621293 0.000000 18 H 2.005525 4.093977 0.000000 19 H 2.856768 3.577499 4.021102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161200 0.8138486 0.6775832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3526172624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000515 -0.000167 -0.000256 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) = -0.764160875769E-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=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 6 0.000024020 -0.000082691 -0.000551292 2 6 0.000044130 -0.000221316 -0.000417922 3 6 -0.000097790 -0.000181470 -0.000256120 4 6 -0.000090135 -0.000328017 -0.000290709 5 1 0.000000642 -0.000028694 -0.000036083 6 1 -0.000055401 0.000009187 -0.000158600 7 6 -0.000082116 -0.000189895 -0.000251090 8 6 -0.000297478 0.000067556 0.000213568 9 1 -0.000011802 -0.000025447 -0.000051350 10 6 -0.000428660 0.000161525 0.000533556 11 6 -0.000260312 0.000078302 0.000263086 12 1 -0.000030952 0.000016431 0.000032479 13 1 -0.000030959 0.000049966 0.000085501 14 1 -0.000021859 0.000016166 0.000041865 15 16 0.000476819 -0.000010789 0.000326001 16 8 0.000261937 0.000122007 0.000905574 17 8 0.000574056 0.000714316 -0.000323629 18 1 0.000044631 -0.000111745 -0.000047734 19 1 -0.000018772 -0.000055393 -0.000017100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905574 RMS 0.000264213 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039453890 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55730 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362691 1.859893 0.130992 2 6 0 -0.733991 0.838505 0.093346 3 6 0 -0.525185 -0.433019 0.665110 4 6 0 0.802487 -0.735125 1.257362 5 1 0 -2.121079 2.111495 -0.970676 6 1 0 0.455312 2.316842 1.137898 7 6 0 -1.956869 1.131995 -0.523297 8 6 0 -1.538101 -1.401159 0.599738 9 1 0 0.916626 -1.795176 1.540480 10 6 0 -2.751026 -1.100788 -0.022902 11 6 0 -2.963489 0.165605 -0.579501 12 1 0 -1.374092 -2.390494 1.022330 13 1 0 -3.532531 -1.857396 -0.080967 14 1 0 -3.909991 0.394187 -1.065812 15 16 0 2.055173 -0.290408 -0.017765 16 8 0 1.663499 1.331806 -0.175467 17 8 0 1.733915 -1.077444 -1.202303 18 1 0 0.230377 2.661663 -0.624214 19 1 0 0.993008 -0.145676 2.171582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499121 0.000000 3 C 2.516159 1.409712 0.000000 4 C 2.862909 2.488375 1.484838 0.000000 5 H 2.728752 2.162559 3.420121 4.649154 0.000000 6 H 1.109613 2.165875 2.957472 3.073972 3.335572 7 C 2.517596 1.400649 2.431317 3.777689 1.089281 8 C 3.803577 2.432924 1.402700 2.520798 3.891632 9 H 3.956391 3.428557 2.168078 1.103127 5.549381 10 C 4.299366 2.800500 2.423560 3.794765 3.407914 11 C 3.799854 2.424083 2.802273 4.285785 2.156192 12 H 4.677252 3.420405 2.163320 2.744627 4.979756 13 H 5.388499 3.889742 3.410221 4.673649 4.305331 14 H 4.672948 3.409991 3.890664 5.374005 2.481613 15 S 2.740514 3.011017 2.672995 1.841994 4.911034 16 O 1.436974 2.462430 2.934538 2.658298 3.945034 17 O 3.505121 3.382325 3.001008 2.652299 5.008389 18 H 1.109359 2.183759 3.436610 3.925023 2.439685 19 H 2.929781 2.875796 2.157993 1.104331 4.966502 6 7 8 9 10 6 H 0.000000 7 C 3.159439 0.000000 8 C 4.252863 2.802400 0.000000 9 H 4.157351 4.591784 2.658182 0.000000 10 C 4.827863 2.422066 1.396098 4.046975 0.000000 11 C 4.389247 1.396551 2.424270 4.836763 1.399533 12 H 5.051642 3.890568 1.088240 2.422864 2.156803 13 H 5.900236 3.408053 2.156215 4.735817 1.089301 14 H 5.254409 2.157166 3.409279 5.906123 2.160049 15 S 3.269994 4.286639 3.811390 2.447190 4.874042 16 O 2.038367 3.642523 4.280220 3.644215 5.042699 17 O 4.316543 4.354831 3.749431 2.950586 4.637481 18 H 1.809568 2.670976 4.596966 5.002024 4.838014 19 H 2.724264 4.194830 3.233179 1.767759 4.443624 11 12 13 14 15 11 C 0.000000 12 H 3.409646 0.000000 13 H 2.159832 2.481999 0.000000 14 H 1.088399 4.306457 2.486367 0.000000 15 S 5.070548 4.153554 5.803609 6.095100 0.000000 16 O 4.788767 4.951483 6.097431 5.721505 1.676262 17 O 4.898842 4.041385 5.440696 5.834209 1.457999 18 H 4.053774 5.550649 5.905631 4.741212 3.523121 19 H 4.828999 3.458778 5.337084 5.900133 2.437700 16 17 18 19 16 O 0.000000 17 O 2.619891 0.000000 18 H 2.005924 4.071330 0.000000 19 H 2.853271 3.577741 4.034753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220047 0.8107833 0.6754836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2502764590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000502 -0.000175 -0.000278 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) = -0.765564726515E-01 A.U. after 14 cycles NFock= 13 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=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=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-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=6.62D-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=9.08D-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 6 0.000034780 -0.000070678 -0.000494335 2 6 0.000037685 -0.000191049 -0.000354669 3 6 -0.000089160 -0.000160775 -0.000217626 4 6 -0.000076930 -0.000295590 -0.000259450 5 1 0.000000059 -0.000025754 -0.000030386 6 1 -0.000046080 0.000001923 -0.000157015 7 6 -0.000075818 -0.000166576 -0.000212073 8 6 -0.000256802 0.000066298 0.000190031 9 1 -0.000010232 -0.000020780 -0.000047691 10 6 -0.000366297 0.000146834 0.000462850 11 6 -0.000218223 0.000072868 0.000227443 12 1 -0.000026520 0.000015916 0.000028493 13 1 -0.000023661 0.000046329 0.000073736 14 1 -0.000017615 0.000014567 0.000035790 15 16 0.000407678 -0.000009067 0.000275786 16 8 0.000182952 0.000110564 0.000801182 17 8 0.000515381 0.000627661 -0.000271740 18 1 0.000044871 -0.000110740 -0.000033312 19 1 -0.000016067 -0.000051954 -0.000017014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801182 RMS 0.000230958 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 = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046616270 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82304 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361499 1.857653 0.118945 2 6 0 -0.733296 0.833908 0.084823 3 6 0 -0.526612 -0.436208 0.660047 4 6 0 0.800684 -0.742312 1.251181 5 1 0 -2.120274 2.106822 -0.979651 6 1 0 0.440641 2.329609 1.120283 7 6 0 -1.957951 1.128858 -0.528164 8 6 0 -1.544359 -1.400138 0.604420 9 1 0 0.913516 -1.804237 1.528104 10 6 0 -2.759776 -1.097364 -0.011988 11 6 0 -2.969311 0.167015 -0.574248 12 1 0 -1.382387 -2.388159 1.030894 13 1 0 -3.545395 -1.850326 -0.060825 14 1 0 -3.917379 0.397605 -1.056537 15 16 0 2.058910 -0.290271 -0.014975 16 8 0 1.669047 1.332670 -0.161791 17 8 0 1.743000 -1.066772 -1.207911 18 1 0 0.234396 2.647834 -0.649444 19 1 0 0.988974 -0.158552 2.169739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499264 0.000000 3 C 2.518596 1.409537 0.000000 4 C 2.869610 2.489570 1.484875 0.000000 5 H 2.725472 2.162666 3.419849 4.650395 0.000000 6 H 1.109812 2.165047 2.965997 3.095717 3.319283 7 C 2.515898 1.400903 2.431051 3.778547 1.089313 8 C 3.805415 2.432851 1.402878 2.519973 3.890980 9 H 3.962308 3.428536 2.167716 1.103223 5.548792 10 C 4.300189 2.801037 2.424001 3.794540 3.407660 11 C 3.799088 2.424641 2.802524 4.286249 2.155937 12 H 4.679712 3.420246 2.163329 2.742834 4.979118 13 H 5.389364 3.890273 3.410636 4.673057 4.305140 14 H 4.671434 3.410491 3.890914 5.374486 2.481315 15 S 2.740933 3.011669 2.676168 1.841365 4.913475 16 O 1.436698 2.465934 2.936880 2.656331 3.953120 17 O 3.495905 3.378725 3.006329 2.653369 5.004866 18 H 1.109488 2.183094 3.435871 3.927613 2.438483 19 H 2.943562 2.880636 2.157142 1.104526 4.971720 6 7 8 9 10 6 H 0.000000 7 C 3.148400 0.000000 8 C 4.256448 2.801718 0.000000 9 H 4.180742 4.590926 2.656621 0.000000 10 C 4.823780 2.421864 1.396019 4.045321 0.000000 11 C 4.379043 1.396465 2.423988 4.835500 1.399534 12 H 5.058532 3.889902 1.088255 2.420610 2.156607 13 H 5.895367 3.407920 2.156239 4.733784 1.089281 14 H 5.240566 2.157143 3.409089 5.904746 2.160107 15 S 3.281977 4.290975 3.820864 2.446449 4.885811 16 O 2.036316 3.651148 4.287341 3.642356 5.053907 17 O 4.318800 4.356591 3.768607 2.952570 4.658987 18 H 1.809899 2.669903 4.595891 5.002384 4.837140 19 H 2.755534 4.197674 3.226381 1.767956 4.437840 11 12 13 14 15 11 C 0.000000 12 H 3.409358 0.000000 13 H 2.159894 2.481878 0.000000 14 H 1.088397 4.306278 2.486566 0.000000 15 S 5.079853 4.163832 5.817569 6.105249 0.000000 16 O 4.800337 4.957652 6.109997 5.734376 1.675555 17 O 4.912192 4.065261 5.467804 5.848692 1.458030 18 H 4.052635 5.549661 5.904806 4.739883 3.516228 19 H 4.827367 3.448400 5.328979 5.898344 2.436203 16 17 18 19 16 O 0.000000 17 O 2.618618 0.000000 18 H 2.006411 4.047971 0.000000 19 H 2.849960 3.577980 4.048824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278211 0.8077908 0.6734230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1497093595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000489 -0.000182 -0.000303 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) = -0.766789682975E-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=9.31D-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=9.09D-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 6 0.000046294 -0.000058346 -0.000442858 2 6 0.000032530 -0.000162069 -0.000298553 3 6 -0.000079760 -0.000141054 -0.000184022 4 6 -0.000064979 -0.000262510 -0.000228359 5 1 -0.000000618 -0.000022785 -0.000025011 6 1 -0.000037297 -0.000005716 -0.000157160 7 6 -0.000070467 -0.000144532 -0.000175233 8 6 -0.000217557 0.000063113 0.000164483 9 1 -0.000008799 -0.000016091 -0.000043667 10 6 -0.000308478 0.000130703 0.000396585 11 6 -0.000181381 0.000067517 0.000196900 12 1 -0.000022175 0.000015012 0.000024333 13 1 -0.000017173 0.000042331 0.000062764 14 1 -0.000013914 0.000013070 0.000030774 15 16 0.000344651 -0.000009681 0.000232173 16 8 0.000114078 0.000101953 0.000706189 17 8 0.000453275 0.000548303 -0.000223718 18 1 0.000045534 -0.000111089 -0.000018643 19 1 -0.000013764 -0.000048130 -0.000016977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706189 RMS 0.000200480 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056170360 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08878 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360372 1.855354 0.106450 2 6 0 -0.732647 0.829368 0.076518 3 6 0 -0.528015 -0.439349 0.655102 4 6 0 0.798933 -0.749639 1.244936 5 1 0 -2.119621 2.102289 -0.988183 6 1 0 0.426064 2.343014 1.101436 7 6 0 -1.959096 1.125821 -0.532756 8 6 0 -1.550480 -1.399058 0.609064 9 1 0 0.910428 -1.813478 1.515362 10 6 0 -2.768269 -1.093895 -0.001255 11 6 0 -2.975002 0.168501 -0.568997 12 1 0 -1.390483 -2.385768 1.039342 13 1 0 -3.557817 -1.843237 -0.041127 14 1 0 -3.924572 0.401087 -1.047354 15 16 0 2.062570 -0.290133 -0.012200 16 8 0 1.674218 1.333435 -0.147949 17 8 0 1.752116 -1.056108 -1.213393 18 1 0 0.238796 2.633136 -0.675554 19 1 0 0.985094 -0.171854 2.167925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499411 0.000000 3 C 2.521093 1.409353 0.000000 4 C 2.876538 2.490823 1.484916 0.000000 5 H 2.722051 2.162779 3.419578 4.651695 0.000000 6 H 1.110011 2.164300 2.975067 3.118353 3.302267 7 C 2.514106 1.401169 2.430793 3.779452 1.089345 8 C 3.807253 2.432764 1.403067 2.519091 3.890315 9 H 3.968366 3.428499 2.167349 1.103320 5.548168 10 C 4.300938 2.801562 2.424453 3.794264 3.407399 11 C 3.798213 2.425199 2.802792 4.286715 2.155674 12 H 4.682189 3.420070 2.163340 2.740936 4.978469 13 H 5.390136 3.890790 3.411061 4.672386 4.304940 14 H 4.669786 3.410996 3.891180 5.374966 2.481016 15 S 2.741290 3.012373 2.679308 1.840738 4.915989 16 O 1.436424 2.469306 2.938960 2.654327 3.961104 17 O 3.486481 3.375343 3.011754 2.654404 5.001654 18 H 1.109620 2.182405 3.434939 3.930038 2.437553 19 H 2.957960 2.885665 2.156313 1.104717 4.977148 6 7 8 9 10 6 H 0.000000 7 C 3.137057 0.000000 8 C 4.260547 2.801024 0.000000 9 H 4.205041 4.590036 2.655031 0.000000 10 C 4.819962 2.421651 1.395931 4.043605 0.000000 11 C 4.368765 1.396367 2.423702 4.834187 1.399541 12 H 5.066072 3.889225 1.088271 2.418327 2.156402 13 H 5.890795 3.407773 2.156258 4.731676 1.089261 14 H 5.226510 2.157116 3.408893 5.903307 2.160169 15 S 3.294207 4.295311 3.830119 2.445702 4.897261 16 O 2.034233 3.659529 4.293980 3.640473 5.064499 17 O 4.320981 4.358575 3.787625 2.954344 4.680234 18 H 1.810230 2.668917 4.594599 5.002358 4.836102 19 H 2.788274 4.200701 3.219505 1.768148 4.432069 11 12 13 14 15 11 C 0.000000 12 H 3.409068 0.000000 13 H 2.159957 2.481751 0.000000 14 H 1.088395 4.306096 2.486764 0.000000 15 S 5.088959 4.173848 5.831100 6.115161 0.000000 16 O 4.811404 4.963318 6.121835 5.746708 1.674878 17 O 4.925501 4.088856 5.494468 5.863086 1.458068 18 H 4.051454 5.548407 5.903786 4.738555 3.508802 19 H 4.825862 3.437802 5.320853 5.896702 2.434726 16 17 18 19 16 O 0.000000 17 O 2.617471 0.000000 18 H 2.006995 4.023671 0.000000 19 H 2.846763 3.578203 4.063287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335768 0.8048862 0.6714076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0518012987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 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) = -0.767850366950E-01 A.U. after 14 cycles NFock= 13 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=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=6.32D-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=2.01D-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=2.17D-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 6 0.000058516 -0.000045845 -0.000396180 2 6 0.000028568 -0.000134464 -0.000249143 3 6 -0.000070027 -0.000122559 -0.000154700 4 6 -0.000054264 -0.000229811 -0.000198173 5 1 -0.000001286 -0.000019837 -0.000020088 6 1 -0.000028949 -0.000014060 -0.000159277 7 6 -0.000065414 -0.000123976 -0.000141307 8 6 -0.000180756 0.000058562 0.000138643 9 1 -0.000007486 -0.000011561 -0.000039446 10 6 -0.000255785 0.000113915 0.000335536 11 6 -0.000149264 0.000062215 0.000170467 12 1 -0.000018080 0.000013804 0.000020243 13 1 -0.000011578 0.000038079 0.000052710 14 1 -0.000010675 0.000011670 0.000026598 15 16 0.000287774 -0.000011722 0.000194140 16 8 0.000053407 0.000096300 0.000620439 17 8 0.000390438 0.000476365 -0.000180245 18 1 0.000046660 -0.000112998 -0.000003277 19 1 -0.000011799 -0.000044075 -0.000016942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620439 RMS 0.000172980 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069121583 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35452 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359338 1.852994 0.093409 2 6 0 -0.732037 0.824904 0.068429 3 6 0 -0.529373 -0.442427 0.650263 4 6 0 0.797239 -0.757060 1.238666 5 1 0 -2.119170 2.097943 -0.996164 6 1 0 0.411581 2.357189 1.081145 7 6 0 -1.960320 1.122909 -0.537017 8 6 0 -1.556404 -1.397947 0.613596 9 1 0 0.907364 -1.822833 1.502361 10 6 0 -2.776460 -1.090424 0.009239 11 6 0 -2.980567 0.170059 -0.563709 12 1 0 -1.398283 -2.383371 1.047542 13 1 0 -3.569726 -1.836210 -0.021984 14 1 0 -3.931598 0.404636 -1.038170 15 16 0 2.066141 -0.290012 -0.009429 16 8 0 1.679041 1.334099 -0.133886 17 8 0 1.761137 -1.045436 -1.218730 18 1 0 0.243654 2.617413 -0.702734 19 1 0 0.981354 -0.185484 2.166148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499564 0.000000 3 C 2.523659 1.409160 0.000000 4 C 2.883705 2.492137 1.484962 0.000000 5 H 2.718487 2.162898 3.419306 4.653058 0.000000 6 H 1.110209 2.163644 2.984779 3.141989 3.284376 7 C 2.512225 1.401447 2.430539 3.780405 1.089376 8 C 3.809105 2.432663 1.403265 2.518150 3.889637 9 H 3.974567 3.428455 2.166981 1.103419 5.547524 10 C 4.301631 2.802080 2.424915 3.793936 3.407132 11 C 3.797241 2.425759 2.803073 4.287181 2.155402 12 H 4.684698 3.419879 2.163354 2.738929 4.977809 13 H 5.390834 3.891296 3.411494 4.671636 4.304730 14 H 4.668013 3.411507 3.891459 5.375446 2.480715 15 S 2.741574 3.013121 2.682372 1.840105 4.918618 16 O 1.436151 2.472551 2.940753 2.652249 3.969054 17 O 3.476730 3.372071 3.017150 2.655382 4.998715 18 H 1.109758 2.181686 3.433772 3.932246 2.436984 19 H 2.972969 2.890851 2.155510 1.104907 4.982721 6 7 8 9 10 6 H 0.000000 7 C 3.125350 0.000000 8 C 4.265280 2.800316 0.000000 9 H 4.230344 4.589125 2.653410 0.000000 10 C 4.816495 2.421429 1.395835 4.041831 0.000000 11 C 4.358412 1.396259 2.423412 4.832832 1.399552 12 H 5.074412 3.888536 1.088289 2.416003 2.156191 13 H 5.886621 3.407614 2.156271 4.729497 1.089240 14 H 5.212213 2.157082 3.408692 5.901819 2.160234 15 S 3.306750 4.299661 3.839076 2.444956 4.908339 16 O 2.032109 3.667706 4.300105 3.638545 5.074474 17 O 4.323029 4.360699 3.806279 2.955945 4.701034 18 H 1.810564 2.668053 4.593043 5.001873 4.834878 19 H 2.822598 4.203861 3.212585 1.768332 4.426324 11 12 13 14 15 11 C 0.000000 12 H 3.408776 0.000000 13 H 2.160021 2.481620 0.000000 14 H 1.088393 4.305910 2.486962 0.000000 15 S 5.097858 4.183488 5.844133 6.124844 0.000000 16 O 4.822000 4.968428 6.132939 5.758550 1.674238 17 O 4.938647 4.111933 5.520474 5.877290 1.458116 18 H 4.050243 5.546825 5.902546 4.737259 3.500750 19 H 4.824453 3.427049 5.312735 5.895167 2.433274 16 17 18 19 16 O 0.000000 17 O 2.616450 0.000000 18 H 2.007689 3.998183 0.000000 19 H 2.843599 3.578404 4.078102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392747 0.8020863 0.6694462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9575290053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000459 -0.000194 -0.000363 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) = -0.768762347543E-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=4.59D-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=5.69D-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 6 0.000071280 -0.000033389 -0.000353659 2 6 0.000025791 -0.000108434 -0.000206090 3 6 -0.000060358 -0.000105474 -0.000129213 4 6 -0.000044794 -0.000198548 -0.000169630 5 1 -0.000001852 -0.000016981 -0.000015735 6 1 -0.000020935 -0.000023423 -0.000163508 7 6 -0.000060246 -0.000105208 -0.000111042 8 6 -0.000147420 0.000053169 0.000114048 9 1 -0.000006291 -0.000007361 -0.000035199 10 6 -0.000208756 0.000097236 0.000280526 11 6 -0.000121459 0.000057056 0.000147332 12 1 -0.000014377 0.000012395 0.000016433 13 1 -0.000006951 0.000033700 0.000043694 14 1 -0.000007834 0.000010358 0.000023079 15 16 0.000237241 -0.000014353 0.000161028 16 8 -0.000000639 0.000093637 0.000543555 17 8 0.000329484 0.000412160 -0.000141947 18 1 0.000048242 -0.000116588 0.000013195 19 1 -0.000010125 -0.000039953 -0.000016867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543555 RMS 0.000148749 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086710634 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.62025 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358432 1.850564 0.079738 2 6 0 -0.731454 0.820533 0.060561 3 6 0 -0.530664 -0.445428 0.645529 4 6 0 0.795608 -0.764531 1.232417 5 1 0 -2.118958 2.093826 -1.003498 6 1 0 0.397213 2.372238 1.059204 7 6 0 -1.961634 1.120144 -0.540898 8 6 0 -1.562077 -1.396830 0.617955 9 1 0 0.904329 -1.832233 1.489214 10 6 0 -2.784303 -1.086992 0.019436 11 6 0 -2.985999 0.171683 -0.558355 12 1 0 -1.405704 -2.381012 1.055387 13 1 0 -3.581054 -1.829323 -0.003507 14 1 0 -3.938469 0.408250 -1.028923 15 16 0 2.069610 -0.289925 -0.006651 16 8 0 1.683530 1.334663 -0.119555 17 8 0 1.769932 -1.034740 -1.223910 18 1 0 0.249053 2.600500 -0.731132 19 1 0 0.977749 -0.199342 2.164415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499727 0.000000 3 C 2.526300 1.408958 0.000000 4 C 2.891109 2.493511 1.485013 0.000000 5 H 2.714782 2.163022 3.419032 4.654484 0.000000 6 H 1.110406 2.163091 2.995217 3.166708 3.265481 7 C 2.510261 1.401735 2.430287 3.781406 1.089407 8 C 3.810984 2.432554 1.403473 2.517150 3.888946 9 H 3.980906 3.428411 2.166619 1.103518 5.546874 10 C 4.302285 2.802595 2.425383 3.793556 3.406858 11 C 3.796186 2.426322 2.803361 4.287647 2.155121 12 H 4.687249 3.419676 2.163369 2.736810 4.977139 13 H 5.391480 3.891795 3.411934 4.670810 4.304510 14 H 4.666129 3.412023 3.891746 5.375924 2.480409 15 S 2.741766 3.013900 2.685321 1.839462 4.921389 16 O 1.435881 2.475665 2.942233 2.650066 3.977008 17 O 3.466526 3.368803 3.022388 2.656287 4.995995 18 H 1.109901 2.180930 3.432322 3.934169 2.436879 19 H 2.988569 2.896156 2.154735 1.105095 4.988375 6 7 8 9 10 6 H 0.000000 7 C 3.113234 0.000000 8 C 4.270759 2.799597 0.000000 9 H 4.256718 4.588204 2.651758 0.000000 10 C 4.813464 2.421200 1.395730 4.040004 0.000000 11 C 4.347995 1.396140 2.423117 4.831446 1.399567 12 H 5.083691 3.887837 1.088308 2.413632 2.155972 13 H 5.882948 3.407443 2.156279 4.727249 1.089217 14 H 5.197659 2.157044 3.408484 5.900294 2.160302 15 S 3.319649 4.304026 3.847664 2.444219 4.918991 16 O 2.029938 3.675699 4.305686 3.636554 5.083824 17 O 4.324866 4.362867 3.824376 2.957415 4.721196 18 H 1.810900 2.667355 4.591174 5.000845 4.833447 19 H 2.858590 4.207105 3.205655 1.768508 4.420621 11 12 13 14 15 11 C 0.000000 12 H 3.408482 0.000000 13 H 2.160086 2.481484 0.000000 14 H 1.088392 4.305721 2.487159 0.000000 15 S 5.106530 4.192658 5.856600 6.134289 0.000000 16 O 4.832139 4.972937 6.143299 5.769927 1.673646 17 O 4.951494 4.134284 5.545611 5.891186 1.458176 18 H 4.049021 5.544848 5.901059 4.736030 3.491971 19 H 4.823115 3.416208 5.304659 5.893706 2.431850 16 17 18 19 16 O 0.000000 17 O 2.615556 0.000000 18 H 2.008505 3.971256 0.000000 19 H 2.840391 3.578574 4.093203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449127 0.7994082 0.6675499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8679396189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000441 -0.000199 -0.000398 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) = -0.769542270906E-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=6.42D-05 Max=5.77D-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 6 0.000084328 -0.000021186 -0.000314914 2 6 0.000024128 -0.000084247 -0.000169188 3 6 -0.000051116 -0.000090025 -0.000107241 4 6 -0.000036612 -0.000169721 -0.000143471 5 1 -0.000002248 -0.000014307 -0.000012028 6 1 -0.000013169 -0.000034049 -0.000169796 7 6 -0.000054685 -0.000088479 -0.000085033 8 6 -0.000118346 0.000047458 0.000091949 9 1 -0.000005214 -0.000003648 -0.000031114 10 6 -0.000167938 0.000081468 0.000232291 11 6 -0.000097696 0.000052062 0.000126932 12 1 -0.000011183 0.000010896 0.000013078 13 1 -0.000003329 0.000029363 0.000035830 14 1 -0.000005379 0.000009137 0.000020075 15 16 0.000193386 -0.000016926 0.000132501 16 8 -0.000049290 0.000093920 0.000475138 17 8 0.000272856 0.000356011 -0.000109331 18 1 0.000050212 -0.000121800 0.000031039 19 1 -0.000008705 -0.000035927 -0.000016717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475138 RMS 0.000128137 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110267047 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88598 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357692 1.848043 0.065384 2 6 0 -0.730887 0.816272 0.052925 3 6 0 -0.531870 -0.448340 0.640907 4 6 0 0.794051 -0.772010 1.226233 5 1 0 -2.118994 2.089973 -1.010121 6 1 0 0.383002 2.388207 1.035445 7 6 0 -1.963031 1.117544 -0.544363 8 6 0 -1.567457 -1.395729 0.622103 9 1 0 0.901333 -1.841616 1.476028 10 6 0 -2.791759 -1.083639 0.029288 11 6 0 -2.991282 0.173364 -0.552930 12 1 0 -1.412689 -2.378727 1.062806 13 1 0 -3.591748 -1.822647 0.014209 14 1 0 -3.945176 0.411919 -1.019589 15 16 0 2.072964 -0.289882 -0.003863 16 8 0 1.687689 1.335130 -0.104928 17 8 0 1.778377 -1.023998 -1.228929 18 1 0 0.255071 2.582251 -0.760821 19 1 0 0.974275 -0.213331 2.162739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499903 0.000000 3 C 2.529016 1.408749 0.000000 4 C 2.898733 2.494940 1.485071 0.000000 5 H 2.710944 2.163151 3.418755 4.655970 0.000000 6 H 1.110601 2.162654 3.006435 3.192543 3.245500 7 C 2.508221 1.402033 2.430037 3.782450 1.089437 8 C 3.812898 2.432440 1.403688 2.516092 3.888247 9 H 3.987361 3.428372 2.166268 1.103614 5.546234 10 C 4.302917 2.803108 2.425856 3.793128 3.406581 11 C 3.795061 2.426887 2.803653 4.288111 2.154831 12 H 4.689849 3.419464 2.163385 2.734584 4.976462 13 H 5.392092 3.892290 3.412377 4.669911 4.304282 14 H 4.664150 3.412543 3.892037 5.376400 2.480100 15 S 2.741839 3.014694 2.688122 1.838805 4.924305 16 O 1.435611 2.478636 2.943378 2.647757 3.984972 17 O 3.455750 3.365434 3.027360 2.657108 4.993415 18 H 1.110049 2.180132 3.430539 3.935728 2.437349 19 H 3.004718 2.901546 2.153991 1.105281 4.994053 6 7 8 9 10 6 H 0.000000 7 C 3.100685 0.000000 8 C 4.277068 2.798868 0.000000 9 H 4.284178 4.587286 2.650081 0.000000 10 C 4.810943 2.420965 1.395616 4.038133 0.000000 11 C 4.337540 1.396012 2.422815 4.830038 1.399587 12 H 5.094008 3.887130 1.088328 2.411211 2.155748 13 H 5.879868 3.407263 2.156281 4.724939 1.089193 14 H 5.182857 2.156999 3.408268 5.898744 2.160372 15 S 3.332911 4.308393 3.855826 2.443496 4.929166 16 O 2.027715 3.683504 4.310700 3.634486 5.092534 17 O 4.326384 4.364971 3.841759 2.958801 4.740550 18 H 1.811240 2.666870 4.588944 4.999175 4.831790 19 H 2.896272 4.210391 3.198754 1.768673 4.414981 11 12 13 14 15 11 C 0.000000 12 H 3.408186 0.000000 13 H 2.160154 2.481346 0.000000 14 H 1.088390 4.305528 2.487355 0.000000 15 S 5.114945 4.201289 5.868446 6.143471 0.000000 16 O 4.841815 4.976814 6.152901 5.780838 1.673116 17 O 4.963900 4.155748 5.569692 5.904637 1.458251 18 H 4.047809 5.542413 5.899306 4.734910 3.482366 19 H 4.821829 3.405347 5.296663 5.892296 2.430461 16 17 18 19 16 O 0.000000 17 O 2.614782 0.000000 18 H 2.009453 3.942666 0.000000 19 H 2.837076 3.578711 4.108496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504850 0.7968678 0.6657314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7840661435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000420 -0.000205 -0.000435 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) = -0.770207766134E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 6 0.000097195 -0.000009501 -0.000279854 2 6 0.000023499 -0.000062218 -0.000138299 3 6 -0.000042624 -0.000076397 -0.000088603 4 6 -0.000029725 -0.000144191 -0.000120427 5 1 -0.000002443 -0.000011902 -0.000009008 6 1 -0.000005612 -0.000046012 -0.000177812 7 6 -0.000048742 -0.000074001 -0.000063622 8 6 -0.000094069 0.000041888 0.000073223 9 1 -0.000004267 -0.000000528 -0.000027388 10 6 -0.000133694 0.000067326 0.000191380 11 6 -0.000077809 0.000047332 0.000109001 12 1 -0.000008564 0.000009426 0.000010285 13 1 -0.000000695 0.000025251 0.000029195 14 1 -0.000003313 0.000008015 0.000017491 15 16 0.000156332 -0.000019061 0.000108152 16 8 -0.000093169 0.000096758 0.000414832 17 8 0.000222787 0.000308320 -0.000082312 18 1 0.000052417 -0.000128345 0.000050240 19 1 -0.000007502 -0.000032161 -0.000016477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414832 RMS 0.000111471 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140727370 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.15170 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357152 1.845403 0.050337 2 6 0 -0.730325 0.812132 0.045536 3 6 0 -0.532980 -0.451155 0.636411 4 6 0 0.792572 -0.779461 1.220153 5 1 0 -2.119264 2.086404 -1.016010 6 1 0 0.369018 2.405063 1.009763 7 6 0 -1.964496 1.115121 -0.547402 8 6 0 -1.572524 -1.394658 0.626024 9 1 0 0.898389 -1.850933 1.462891 10 6 0 -2.798804 -1.080389 0.038761 11 6 0 -2.996395 0.175092 -0.547444 12 1 0 -1.419213 -2.376538 1.069773 13 1 0 -3.601779 -1.816229 0.031100 14 1 0 -3.951698 0.415627 -1.010184 15 16 0 2.076192 -0.289892 -0.001065 16 8 0 1.691507 1.335506 -0.090003 17 8 0 1.786380 -1.013188 -1.233791 18 1 0 0.261771 2.562553 -0.791770 19 1 0 0.970938 -0.227371 2.161128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500093 0.000000 3 C 2.531797 1.408535 0.000000 4 C 2.906539 2.496419 1.485136 0.000000 5 H 2.706993 2.163284 3.418478 4.657509 0.000000 6 H 1.110791 2.162340 3.018438 3.219449 3.224413 7 C 2.506123 1.402339 2.429788 3.783532 1.089466 8 C 3.814848 2.432322 1.403908 2.514982 3.887543 9 H 3.993889 3.428341 2.165933 1.103708 5.545611 10 C 4.303539 2.803620 2.426330 3.792654 3.406302 11 C 3.793885 2.427451 2.803945 4.288571 2.154536 12 H 4.692495 3.419246 2.163403 2.732263 4.975782 13 H 5.392686 3.892780 3.412822 4.668946 4.304049 14 H 4.662098 3.413063 3.892328 5.376870 2.479787 15 S 2.741755 3.015488 2.690755 1.838132 4.927346 16 O 1.435337 2.481443 2.944176 2.645312 3.992907 17 O 3.444302 3.361886 3.031991 2.657842 4.990887 18 H 1.110201 2.179291 3.428377 3.936831 2.438509 19 H 3.021351 2.906990 2.153279 1.105464 4.999710 6 7 8 9 10 6 H 0.000000 7 C 3.087717 0.000000 8 C 4.284241 2.798135 0.000000 9 H 4.312663 4.586378 2.648385 0.000000 10 C 4.808982 2.420727 1.395495 4.036226 0.000000 11 C 4.327085 1.395876 2.422509 4.828619 1.399611 12 H 5.105397 3.886421 1.088350 2.408751 2.155518 13 H 5.877441 3.407077 2.156278 4.722578 1.089169 14 H 5.167845 2.156950 3.408046 5.897180 2.160443 15 S 3.346490 4.312737 3.863531 2.442793 4.938831 16 O 2.025442 3.691089 4.315134 3.632342 5.100590 17 O 4.327457 4.366909 3.858324 2.960142 4.758972 18 H 1.811581 2.666653 4.586316 4.996763 4.829899 19 H 2.935585 4.213691 3.191912 1.768828 4.409426 11 12 13 14 15 11 C 0.000000 12 H 3.407889 0.000000 13 H 2.160223 2.481206 0.000000 14 H 1.088388 4.305332 2.487548 0.000000 15 S 5.123073 4.209352 5.879634 6.152360 0.000000 16 O 4.851003 4.980052 6.161735 5.791258 1.672665 17 O 4.975743 4.176237 5.592592 5.917521 1.458342 18 H 4.046642 5.539465 5.897276 4.733953 3.471856 19 H 4.820588 3.394524 5.288784 5.890926 2.429110 16 17 18 19 16 O 0.000000 17 O 2.614118 0.000000 18 H 2.010539 3.912255 0.000000 19 H 2.833618 3.578817 4.123858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559848 0.7944761 0.6640024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7067853453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000397 -0.000211 -0.000472 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) = -0.770777098494E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=6.31D-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=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109225 0.000001278 -0.000248705 2 6 0.000023695 -0.000042566 -0.000113330 3 6 -0.000035214 -0.000064904 -0.000073219 4 6 -0.000024139 -0.000122653 -0.000100998 5 1 -0.000002446 -0.000009836 -0.000006662 6 1 0.000001702 -0.000059092 -0.000186913 7 6 -0.000042601 -0.000061850 -0.000046781 8 6 -0.000074657 0.000036855 0.000058314 9 1 -0.000003464 0.000001967 -0.000024119 10 6 -0.000106185 0.000055450 0.000157955 11 6 -0.000061742 0.000042939 0.000093589 12 1 -0.000006528 0.000008091 0.000008081 13 1 0.000001041 0.000021542 0.000023810 14 1 -0.000001649 0.000007008 0.000015287 15 16 0.000126249 -0.000020351 0.000087989 16 8 -0.000132270 0.000101514 0.000362345 17 8 0.000180899 0.000269061 -0.000060838 18 1 0.000054614 -0.000135637 0.000070394 19 1 -0.000006529 -0.000028813 -0.000016198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362345 RMS 0.000098912 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177866078 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41742 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356844 1.842607 0.034635 2 6 0 -0.729763 0.808117 0.038406 3 6 0 -0.533994 -0.453871 0.632057 4 6 0 0.791177 -0.786863 1.214198 5 1 0 -2.119728 2.083123 -1.021185 6 1 0 0.355346 2.422679 0.982145 7 6 0 -1.966002 1.112878 -0.550027 8 6 0 -1.577280 -1.393623 0.629728 9 1 0 0.895508 -1.860154 1.449853 10 6 0 -2.805439 -1.077252 0.047845 11 6 0 -3.001318 0.176859 -0.541922 12 1 0 -1.425292 -2.374451 1.076305 13 1 0 -3.611160 -1.810086 0.047155 14 1 0 -3.958007 0.419362 -1.000750 15 16 0 2.079290 -0.289950 0.001741 16 8 0 1.694959 1.335799 -0.074817 17 8 0 1.793900 -1.002291 -1.238503 18 1 0 0.269192 2.541352 -0.823829 19 1 0 0.967738 -0.241412 2.159589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500300 0.000000 3 C 2.534624 1.408319 0.000000 4 C 2.914468 2.497940 1.485210 0.000000 5 H 2.702963 2.163417 3.418201 4.659090 0.000000 6 H 1.110974 2.162156 3.031177 3.247300 3.202283 7 C 2.503987 1.402647 2.429541 3.784645 1.089495 8 C 3.816825 2.432202 1.404131 2.513832 3.886840 9 H 4.000430 3.428318 2.165617 1.103799 5.545008 10 C 4.304159 2.804128 2.426801 3.792143 3.406023 11 C 3.792676 2.428009 2.804235 4.289025 2.154238 12 H 4.695174 3.419025 2.163421 2.729869 4.975105 13 H 5.393272 3.893265 3.413265 4.667928 4.303813 14 H 4.659999 3.413581 3.892616 5.377334 2.479474 15 S 2.741478 3.016269 2.693218 1.837446 4.930477 16 O 1.435056 2.484059 2.944627 2.642740 4.000743 17 O 3.432120 3.358117 3.036256 2.658496 4.988335 18 H 1.110354 2.178408 3.425795 3.937388 2.440463 19 H 3.038381 2.912463 2.152602 1.105647 5.005320 6 7 8 9 10 6 H 0.000000 7 C 3.074376 0.000000 8 C 4.292249 2.797404 0.000000 9 H 4.342025 4.585485 2.646684 0.000000 10 C 4.807597 2.420490 1.395368 4.034299 0.000000 11 C 4.316675 1.395735 2.422201 4.827198 1.399638 12 H 5.117811 3.885715 1.088372 2.406274 2.155286 13 H 5.875686 3.406889 2.156270 4.720183 1.089144 14 H 5.152686 2.156896 3.407819 5.895613 2.160513 15 S 3.360288 4.317032 3.870784 2.442112 4.947984 16 O 2.023127 3.698399 4.318990 3.630132 5.107978 17 O 4.327948 4.368615 3.874052 2.961468 4.776424 18 H 1.811918 2.666758 4.583264 4.993511 4.827780 19 H 2.976370 4.216983 3.185150 1.768973 4.403970 11 12 13 14 15 11 C 0.000000 12 H 3.407593 0.000000 13 H 2.160294 2.481064 0.000000 14 H 1.088387 4.305135 2.487739 0.000000 15 S 5.130893 4.216862 5.890170 6.160931 0.000000 16 O 4.859666 4.982670 6.169796 5.801142 1.672313 17 O 4.986957 4.195754 5.614279 5.929760 1.458451 18 H 4.045558 5.535964 5.894978 4.733219 3.460389 19 H 4.819390 3.383778 5.281044 5.889595 2.427800 16 17 18 19 16 O 0.000000 17 O 2.613545 0.000000 18 H 2.011762 3.879960 0.000000 19 H 2.830020 3.578897 4.139145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614091 0.7922363 0.6623702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6366112978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000372 -0.000219 -0.000508 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) = -0.771268600654E-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=1.03D-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=5.98D-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 6 0.000119748 0.000010787 -0.000222057 2 6 0.000024565 -0.000025714 -0.000093963 3 6 -0.000029007 -0.000055478 -0.000061051 4 6 -0.000019798 -0.000105447 -0.000085505 5 1 -0.000002308 -0.000008143 -0.000004912 6 1 0.000008682 -0.000072783 -0.000196141 7 6 -0.000036863 -0.000052026 -0.000034122 8 6 -0.000060042 0.000032544 0.000047055 9 1 -0.000002819 0.000003866 -0.000021443 10 6 -0.000085033 0.000046013 0.000131920 11 6 -0.000049292 0.000039243 0.000080841 12 1 -0.000005034 0.000006963 0.000006435 13 1 0.000002039 0.000018382 0.000019625 14 1 -0.000000400 0.000006150 0.000013461 15 16 0.000102925 -0.000020832 0.000071975 16 8 -0.000166214 0.000107279 0.000317437 17 8 0.000148097 0.000238058 -0.000044274 18 1 0.000056521 -0.000142855 0.000090651 19 1 -0.000005767 -0.000026004 -0.000015933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317437 RMS 0.000090285 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219638729 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68314 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356785 1.839611 0.018356 2 6 0 -0.729200 0.804222 0.031536 3 6 0 -0.534922 -0.456500 0.627848 4 6 0 0.789861 -0.794210 1.208366 5 1 0 -2.120340 2.080126 -1.025699 6 1 0 0.342079 2.440849 0.952668 7 6 0 -1.967529 1.110812 -0.552267 8 6 0 -1.581755 -1.392621 0.633241 9 1 0 0.892697 -1.869271 1.436918 10 6 0 -2.811691 -1.074217 0.056558 11 6 0 -3.006048 0.178664 -0.536384 12 1 0 -1.430977 -2.372460 1.082448 13 1 0 -3.619944 -1.804200 0.062414 14 1 0 -3.964091 0.423122 -0.991329 15 16 0 2.082268 -0.290047 0.004556 16 8 0 1.698013 1.336021 -0.059441 17 8 0 1.800968 -0.991298 -1.243070 18 1 0 0.277340 2.518654 -0.856751 19 1 0 0.964667 -0.255442 2.158118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500523 0.000000 3 C 2.537469 1.408102 0.000000 4 C 2.922446 2.499492 1.485294 0.000000 5 H 2.698897 2.163549 3.417929 4.660700 0.000000 6 H 1.111145 2.162099 3.044548 3.275896 3.179240 7 C 2.501838 1.402954 2.429300 3.785781 1.089522 8 C 3.818815 2.432081 1.404354 2.512654 3.886145 9 H 4.006909 3.428296 2.165320 1.103887 5.544421 10 C 4.304776 2.804626 2.427267 3.791602 3.405749 11 C 3.791454 2.428558 2.804521 4.289472 2.153941 12 H 4.697864 3.418803 2.163442 2.727426 4.974437 13 H 5.393855 3.893740 3.413704 4.666869 4.303578 14 H 4.657883 3.414090 3.892900 5.377790 2.479166 15 S 2.740971 3.017036 2.695530 1.836751 4.933665 16 O 1.434764 2.486453 2.944740 2.640067 4.008387 17 O 3.419196 3.354141 3.040185 2.659082 4.985734 18 H 1.110505 2.177487 3.422768 3.937315 2.443301 19 H 3.055708 2.917949 2.151956 1.105828 5.010872 6 7 8 9 10 6 H 0.000000 7 C 3.060738 0.000000 8 C 4.301008 2.796681 0.000000 9 H 4.372049 4.584609 2.644996 0.000000 10 C 4.806763 2.420254 1.395237 4.032368 0.000000 11 C 4.306357 1.395591 2.421894 4.825782 1.399667 12 H 5.131132 3.885018 1.088396 2.403812 2.155053 13 H 5.874574 3.406699 2.156259 4.717777 1.089119 14 H 5.137456 2.156839 3.407591 5.894051 2.160583 15 S 3.374162 4.321262 3.877625 2.441452 4.956658 16 O 2.020784 3.705373 4.322287 3.627880 5.114698 17 O 4.327731 4.370085 3.889012 2.962791 4.792967 18 H 1.812247 2.667239 4.579779 4.989335 4.825450 19 H 3.018396 4.220262 3.178473 1.769110 4.398617 11 12 13 14 15 11 C 0.000000 12 H 3.407301 0.000000 13 H 2.160365 2.480920 0.000000 14 H 1.088385 4.304938 2.487925 0.000000 15 S 5.138411 4.223883 5.900103 6.169186 0.000000 16 O 4.867765 4.984708 6.177094 5.810441 1.672078 17 O 4.997562 4.214393 5.634837 5.941369 1.458578 18 H 4.044604 5.531892 5.892431 4.732769 3.447958 19 H 4.818233 3.373121 5.273451 5.888304 2.426532 16 17 18 19 16 O 0.000000 17 O 2.613042 0.000000 18 H 2.013116 3.845834 0.000000 19 H 2.826325 3.578961 4.154210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667634 0.7901406 0.6608339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5735296907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 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) = -0.771699990837E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=4.67D-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=6.04D-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=3.72D-07 Max=3.39D-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 6 0.000128211 0.000018636 -0.000200625 2 6 0.000025671 -0.000011735 -0.000079901 3 6 -0.000024111 -0.000048291 -0.000051904 4 6 -0.000016578 -0.000092581 -0.000073928 5 1 -0.000002099 -0.000006812 -0.000003646 6 1 0.000015182 -0.000086372 -0.000204485 7 6 -0.000031797 -0.000044267 -0.000024847 8 6 -0.000049513 0.000029115 0.000038993 9 1 -0.000002336 0.000005280 -0.000019417 10 6 -0.000069700 0.000039113 0.000112580 11 6 -0.000040285 0.000036284 0.000071019 12 1 -0.000004001 0.000006061 0.000005258 13 1 0.000002494 0.000015843 0.000016529 14 1 0.000000457 0.000005472 0.000012033 15 16 0.000085830 -0.000020626 0.000060107 16 8 -0.000194473 0.000113052 0.000279909 17 8 0.000124388 0.000214789 -0.000031852 18 1 0.000057875 -0.000149139 0.000109949 19 1 -0.000005215 -0.000023823 -0.000015773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279909 RMS 0.000085003 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262125057 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94886 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356979 1.836371 0.001599 2 6 0 -0.728644 0.800436 0.024917 3 6 0 -0.535780 -0.459057 0.623773 4 6 0 0.788616 -0.801512 1.202634 5 1 0 -2.121061 2.077401 -1.029613 6 1 0 0.329305 2.459319 0.921471 7 6 0 -1.969063 1.108921 -0.554157 8 6 0 -1.585993 -1.391648 0.636589 9 1 0 0.889957 -1.878297 1.424039 10 6 0 -2.817614 -1.071260 0.064942 11 6 0 -3.010600 0.180521 -0.530837 12 1 0 -1.436339 -2.370557 1.088250 13 1 0 -3.628215 -1.798521 0.076966 14 1 0 -3.969960 0.426924 -0.981937 15 16 0 2.085144 -0.290164 0.007385 16 8 0 1.700629 1.336181 -0.043976 17 8 0 1.807688 -0.980215 -1.247491 18 1 0 0.286184 2.494521 -0.890238 19 1 0 0.961703 -0.269486 2.156701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500761 0.000000 3 C 2.540298 1.407888 0.000000 4 C 2.930397 2.501066 1.485389 0.000000 5 H 2.694842 2.163677 3.417663 4.662326 0.000000 6 H 1.111303 2.162165 3.058417 3.305002 3.155452 7 C 2.499704 1.403257 2.429069 3.786933 1.089548 8 C 3.820793 2.431958 1.404577 2.511461 3.885464 9 H 4.013248 3.428268 2.165039 1.103973 5.543842 10 C 4.305388 2.805110 2.427725 3.791042 3.405481 11 C 3.790239 2.429090 2.804803 4.289913 2.153651 12 H 4.700536 3.418582 2.163463 2.724960 4.973783 13 H 5.394431 3.894200 3.414134 4.665785 4.303348 14 H 4.655780 3.414586 3.893181 5.378239 2.478866 15 S 2.740209 3.017801 2.697722 1.836051 4.936891 16 O 1.434456 2.488602 2.944537 2.637335 4.015744 17 O 3.405575 3.350033 3.043859 2.659616 4.983127 18 H 1.110651 2.176536 3.419280 3.936544 2.447088 19 H 3.073238 2.923441 2.151339 1.106008 5.016364 6 7 8 9 10 6 H 0.000000 7 C 3.046891 0.000000 8 C 4.310390 2.795973 0.000000 9 H 4.402478 4.583746 2.643337 0.000000 10 C 4.806425 2.420023 1.395106 4.030451 0.000000 11 C 4.296171 1.395446 2.421592 4.824378 1.399697 12 H 5.145193 3.884335 1.088419 2.401401 2.154821 13 H 5.874040 3.406511 2.156246 4.715384 1.089095 14 H 5.122233 2.156781 3.407364 5.892500 2.160651 15 S 3.387947 4.325433 3.884123 2.440809 4.964923 16 O 2.018430 3.711950 4.325055 3.625621 5.120757 17 O 4.326709 4.371390 3.903345 2.964095 4.808761 18 H 1.812564 2.668141 4.575866 4.984170 4.822937 19 H 3.061388 4.223523 3.171867 1.769240 4.393351 11 12 13 14 15 11 C 0.000000 12 H 3.407013 0.000000 13 H 2.160435 2.480774 0.000000 14 H 1.088383 4.304742 2.488106 0.000000 15 S 5.145662 4.230502 5.909523 6.177157 0.000000 16 O 4.875271 4.986222 6.183653 5.819115 1.671972 17 O 5.007674 4.232310 5.654454 5.952460 1.458721 18 H 4.043829 5.527249 5.889670 4.732666 3.434597 19 H 4.817111 3.362542 5.265984 5.887048 2.425306 16 17 18 19 16 O 0.000000 17 O 2.612585 0.000000 18 H 2.014588 3.810038 0.000000 19 H 2.822616 3.579015 4.168920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720639 0.7881711 0.6593840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5169739798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000322 -0.000240 -0.000569 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) = -0.772087721656E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=6.14D-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 6 0.000134336 0.000024513 -0.000184934 2 6 0.000026764 -0.000000689 -0.000070526 3 6 -0.000020428 -0.000043117 -0.000045532 4 6 -0.000014309 -0.000083776 -0.000065971 5 1 -0.000001881 -0.000005790 -0.000002740 6 1 0.000021063 -0.000099161 -0.000211174 7 6 -0.000027780 -0.000038299 -0.000018109 8 6 -0.000042466 0.000026513 0.000033425 9 1 -0.000002007 0.000006341 -0.000018034 10 6 -0.000059212 0.000034439 0.000099107 11 6 -0.000034307 0.000034319 0.000064160 12 1 -0.000003337 0.000005366 0.000004448 13 1 0.000002589 0.000013917 0.000014364 14 1 0.000000988 0.000004990 0.000011021 15 16 0.000074169 -0.000019889 0.000052298 16 8 -0.000216812 0.000118005 0.000249476 17 8 0.000108972 0.000198481 -0.000022796 18 1 0.000058518 -0.000153862 0.000127315 19 1 -0.000004861 -0.000022301 -0.000015798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249476 RMS 0.000082207 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300681333 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 12.21458 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070686 2.040161 0.556263 2 6 0 -0.806086 1.011822 0.374711 3 6 0 -0.531258 -0.326041 0.903957 4 6 0 0.625389 -0.610749 1.579871 5 1 0 -2.154406 2.181229 -0.882241 6 1 0 0.847584 2.051303 1.312874 7 6 0 -1.980242 1.183144 -0.479081 8 6 0 -1.469952 -1.393743 0.560424 9 1 0 0.860667 -1.616458 1.903856 10 6 0 -2.556591 -1.163088 -0.211480 11 6 0 -2.820416 0.158352 -0.747940 12 1 0 -1.256224 -2.385612 0.957812 13 1 0 -3.260841 -1.957797 -0.457871 14 1 0 -3.703172 0.286328 -1.370733 15 16 0 2.028674 -0.270894 -0.276182 16 8 0 1.741468 1.136447 -0.436873 17 8 0 1.777615 -1.375461 -1.139592 18 1 0 -0.006995 2.972528 0.010759 19 1 0 1.205092 0.141145 2.102401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363515 0.000000 3 C 2.466200 1.464756 0.000000 4 C 2.895305 2.476746 1.369580 0.000000 5 H 2.653343 2.182981 3.480160 4.645901 0.000000 6 H 1.084507 2.166864 2.778522 2.684619 3.721203 7 C 2.452086 1.461832 2.507985 3.774473 1.090433 8 C 3.763679 2.502389 1.462583 2.458212 3.915378 9 H 3.976297 3.467594 2.145327 1.082485 5.592444 10 C 4.213409 2.852739 2.459029 3.693103 3.434549 11 C 3.687902 2.458918 2.864201 4.228923 2.133925 12 H 4.637823 3.476376 2.184104 2.660370 5.004854 13 H 5.302000 3.941782 3.459454 4.590176 4.305324 14 H 4.585984 3.459194 3.950981 5.314815 2.495586 15 S 3.141282 3.178818 2.819401 2.351519 4.886550 16 O 2.143485 2.676608 3.016949 2.892331 4.058048 17 O 4.178039 3.829850 3.257034 3.050883 5.308207 18 H 1.083013 2.148343 3.457342 3.962562 2.456619 19 H 2.698830 2.790669 2.160889 1.083715 4.935206 6 7 8 9 10 6 H 0.000000 7 C 3.458527 0.000000 8 C 4.219656 2.825122 0.000000 9 H 3.715092 4.646173 2.699295 0.000000 10 C 4.923857 2.430759 1.352709 4.044483 0.000000 11 C 4.613507 1.352174 2.438149 4.871585 1.450378 12 H 4.923241 3.914701 1.089679 2.442913 2.133721 13 H 6.007293 3.392033 2.135969 4.762467 1.090064 14 H 5.570123 2.137243 3.396952 5.930612 2.181587 15 S 3.051667 4.269286 3.768433 2.815555 4.671708 16 O 2.167396 3.722242 4.208287 3.719316 4.879751 17 O 4.315352 4.593934 3.665663 3.187703 4.437548 18 H 1.809548 2.708421 4.637532 5.039390 4.863450 19 H 2.097587 4.230386 3.448106 1.802004 4.604924 11 12 13 14 15 11 C 0.000000 12 H 3.439192 0.000000 13 H 2.180871 2.491119 0.000000 14 H 1.087891 4.306848 2.462736 0.000000 15 S 4.890857 4.096991 5.554964 5.861962 0.000000 16 O 4.675918 4.830756 5.881995 5.589177 1.445309 17 O 4.862907 3.824093 5.117606 5.731841 1.424282 18 H 4.050993 5.582755 5.925810 4.773459 3.840061 19 H 4.932490 3.708459 5.559236 6.014549 2.550632 16 17 18 19 16 O 0.000000 17 O 2.608602 0.000000 18 H 2.574624 4.838714 0.000000 19 H 2.779612 3.624693 3.723017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487882 0.8073631 0.6867234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6966562568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= 0.012931 0.005901 0.008274 Rot= 0.999984 -0.005557 -0.000731 0.000335 Ang= -0.64 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) = -0.553505860455E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-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=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868150 0.000844453 0.000964895 2 6 -0.000467995 -0.000024050 0.000166001 3 6 -0.000350954 0.000121384 0.000088783 4 6 -0.000609849 0.000090443 0.001208079 5 1 -0.000020062 -0.000000778 -0.000010339 6 1 -0.000146368 0.000061904 -0.000102500 7 6 -0.000113234 0.000090915 0.000050279 8 6 0.000062054 -0.000031859 0.000013851 9 1 -0.000098231 0.000011587 0.000142824 10 6 -0.000049706 -0.000013098 -0.000110867 11 6 -0.000066971 -0.000146632 -0.000079668 12 1 0.000002403 -0.000008155 -0.000011011 13 1 0.000004712 -0.000004914 -0.000012861 14 1 0.000004740 -0.000016498 -0.000018090 15 16 0.001141130 -0.000579406 -0.001534266 16 8 0.001658474 -0.000068331 -0.000841883 17 8 0.000205801 -0.000366549 -0.000123583 18 1 -0.000211471 0.000094771 0.000215675 19 1 -0.000076322 -0.000055186 -0.000005320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658474 RMS 0.000468867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003089 at pt 22 Maximum DWI gradient std dev = 0.080265813 at pt 24 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054903 2.048595 0.567853 2 6 0 -0.808683 1.015309 0.377287 3 6 0 -0.532275 -0.325733 0.907146 4 6 0 0.614056 -0.609543 1.593837 5 1 0 -2.157668 2.181366 -0.882897 6 1 0 0.847622 2.052831 1.307292 7 6 0 -1.983272 1.183478 -0.479230 8 6 0 -1.470607 -1.394512 0.559696 9 1 0 0.850581 -1.614222 1.919401 10 6 0 -2.556242 -1.164329 -0.212150 11 6 0 -2.820853 0.158095 -0.749092 12 1 0 -1.255955 -2.386445 0.956592 13 1 0 -3.260160 -1.958867 -0.459829 14 1 0 -3.702911 0.284130 -1.373381 15 16 0 2.033793 -0.272123 -0.283446 16 8 0 1.757548 1.132620 -0.444225 17 8 0 1.779558 -1.378831 -1.140809 18 1 0 -0.031894 2.986509 0.033741 19 1 0 1.204525 0.143629 2.101578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360064 0.000000 3 C 2.469278 1.468178 0.000000 4 C 2.903618 2.478774 1.366077 0.000000 5 H 2.649107 2.183464 3.483059 4.648208 0.000000 6 H 1.084063 2.164418 2.778812 2.687916 3.720916 7 C 2.449279 1.463408 2.511006 3.776062 1.090477 8 C 3.765931 2.505725 1.464062 2.455899 3.916635 9 H 3.984472 3.470692 2.144097 1.082273 5.595437 10 C 4.212999 2.855210 2.460185 3.690551 3.435467 11 C 3.684875 2.460158 2.866148 4.228142 2.133388 12 H 4.641018 3.479595 2.184649 2.657142 5.006167 13 H 5.301464 3.944138 3.460795 4.587784 4.305346 14 H 4.582891 3.460639 3.952932 5.314060 2.495567 15 S 3.166457 3.189627 2.829326 2.377750 4.893597 16 O 2.182273 2.697070 3.032539 2.914859 4.076913 17 O 4.200144 3.838687 3.263083 3.070584 5.314439 18 H 1.082817 2.146405 3.461816 3.972750 2.450999 19 H 2.702377 2.790342 2.159500 1.083385 4.935970 6 7 8 9 10 6 H 0.000000 7 C 3.458525 0.000000 8 C 4.221049 2.826345 0.000000 9 H 3.717790 4.648793 2.699070 0.000000 10 C 4.923932 2.431424 1.351789 4.043804 0.000000 11 C 4.612640 1.351213 2.438582 4.872513 1.451596 12 H 4.924956 3.915984 1.089740 2.441479 2.133137 13 H 6.007520 3.391924 2.135516 4.762111 1.090016 14 H 5.569709 2.136701 3.396735 5.931310 2.182049 15 S 3.056609 4.277139 3.775111 2.837914 4.676487 16 O 2.177744 3.741330 4.220811 3.735567 4.892711 17 O 4.317176 4.600218 3.668179 3.206757 4.439322 18 H 1.807550 2.705908 4.641107 5.049872 4.864386 19 H 2.098410 4.231301 3.449580 1.802360 4.605155 11 12 13 14 15 11 C 0.000000 12 H 3.439906 0.000000 13 H 2.181328 2.491166 0.000000 14 H 1.087956 4.306778 2.462039 0.000000 15 S 4.895866 4.102498 5.558970 5.865760 0.000000 16 O 4.690885 4.840177 5.893635 5.603560 1.440647 17 O 4.866145 3.824750 5.118489 5.733846 1.422853 18 H 4.048586 5.587363 5.926387 4.770662 3.871221 19 H 4.932565 3.710286 5.560099 6.014815 2.559077 16 17 18 19 16 O 0.000000 17 O 2.606358 0.000000 18 H 2.620584 4.870023 0.000000 19 H 2.786585 3.627895 3.726480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396443 0.8037411 0.6844150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3039532026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000393 0.000183 0.000275 Rot= 1.000000 -0.000031 0.000033 -0.000053 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) = -0.585206075169E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-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=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-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=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001667535 0.001154256 0.001449167 2 6 -0.000531899 0.000216391 0.000315649 3 6 -0.000346960 0.000139157 0.000272331 4 6 -0.001198039 0.000187068 0.001786636 5 1 -0.000035773 0.000000213 -0.000007983 6 1 -0.000111662 0.000059230 -0.000097720 7 6 -0.000305769 0.000086943 0.000048108 8 6 -0.000001163 -0.000062395 -0.000033787 9 1 -0.000126245 0.000025333 0.000192065 10 6 -0.000010603 -0.000095486 -0.000141806 11 6 -0.000083942 -0.000131451 -0.000138302 12 1 0.000003567 -0.000009001 -0.000014359 13 1 0.000008874 -0.000010982 -0.000022821 14 1 0.000005643 -0.000024880 -0.000028814 15 16 0.001770950 -0.000642258 -0.002446926 16 8 0.002652418 -0.000391636 -0.001230956 17 8 0.000330300 -0.000592127 -0.000203521 18 1 -0.000288556 0.000114781 0.000298817 19 1 -0.000063608 -0.000023155 0.000004223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652418 RMS 0.000734063 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 = 0.000001789 at pt 14 Maximum DWI gradient std dev = 0.039848983 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53134 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039594 2.056724 0.579338 2 6 0 -0.811738 1.018640 0.380059 3 6 0 -0.533704 -0.325142 0.910290 4 6 0 0.602878 -0.607879 1.607673 5 1 0 -2.161305 2.181513 -0.883199 6 1 0 0.846506 2.055078 1.302749 7 6 0 -1.986522 1.183843 -0.479066 8 6 0 -1.471248 -1.395117 0.559036 9 1 0 0.839919 -1.611457 1.935596 10 6 0 -2.555907 -1.165571 -0.213029 11 6 0 -2.821393 0.157658 -0.750296 12 1 0 -1.255559 -2.387120 0.955336 13 1 0 -3.259201 -1.960150 -0.462144 14 1 0 -3.702581 0.281805 -1.376296 15 16 0 2.039118 -0.273557 -0.290884 16 8 0 1.773757 1.129231 -0.451353 17 8 0 1.781571 -1.382511 -1.142117 18 1 0 -0.057150 3.000178 0.057196 19 1 0 1.202921 0.146310 2.101866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357239 0.000000 3 C 2.472142 1.471121 0.000000 4 C 2.911163 2.480673 1.363122 0.000000 5 H 2.645477 2.183902 3.485543 4.650361 0.000000 6 H 1.083712 2.162252 2.779290 2.691407 3.720388 7 C 2.446894 1.464755 2.513569 3.777531 1.090513 8 C 3.768058 2.508626 1.465337 2.453850 3.917716 9 H 3.991930 3.473482 2.143058 1.082077 5.598176 10 C 4.212797 2.857386 2.461193 3.688346 3.436250 11 C 3.682341 2.461241 2.867780 4.227493 2.132925 12 H 4.643980 3.482401 2.185144 2.654247 5.007295 13 H 5.301134 3.946210 3.461959 4.585677 4.305350 14 H 4.580253 3.461889 3.954571 5.313434 2.495509 15 S 3.191487 3.201143 2.839876 2.403970 4.901200 16 O 2.220335 2.718135 3.048549 2.937362 4.096157 17 O 4.222112 3.848090 3.269695 3.090424 5.321239 18 H 1.082634 2.144793 3.465924 3.982171 2.445817 19 H 2.705754 2.790059 2.158237 1.083088 4.936667 6 7 8 9 10 6 H 0.000000 7 C 3.458318 0.000000 8 C 4.222433 2.827401 0.000000 9 H 3.720755 4.651136 2.698743 0.000000 10 C 4.924081 2.432020 1.351022 4.043147 0.000000 11 C 4.611799 1.350419 2.438924 4.873294 1.452609 12 H 4.926712 3.917090 1.089792 2.439997 2.132643 13 H 6.007806 3.391857 2.135146 4.761673 1.089971 14 H 5.569198 2.136247 3.396530 5.931894 2.182417 15 S 3.063418 4.285464 3.781921 2.860990 4.681453 16 O 2.189489 3.760778 4.233589 3.752460 4.906007 17 O 4.320734 4.606988 3.670819 3.226677 4.441170 18 H 1.805883 2.703539 4.644365 5.059674 4.865210 19 H 2.099765 4.232049 3.450725 1.802543 4.605275 11 12 13 14 15 11 C 0.000000 12 H 3.440482 0.000000 13 H 2.181700 2.491212 0.000000 14 H 1.088016 4.306690 2.461426 0.000000 15 S 4.901181 4.107932 5.562923 5.869723 0.000000 16 O 4.706244 4.849768 5.905511 5.618178 1.436657 17 O 4.869592 3.825272 5.119123 5.735914 1.421516 18 H 4.046357 5.591584 5.926862 4.767978 3.902927 19 H 4.932552 3.711727 5.560742 6.014974 2.569195 16 17 18 19 16 O 0.000000 17 O 2.605008 0.000000 18 H 2.666699 4.901756 0.000000 19 H 2.794801 3.632569 3.730016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305158 0.8000180 0.6820260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9041891741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000425 0.000194 0.000307 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) = -0.627794995512E-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=1.42D-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=2.26D-04 Max=2.94D-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=1.77D-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=2.02D-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 6 -0.002030729 0.001285909 0.001705154 2 6 -0.000631396 0.000320862 0.000415330 3 6 -0.000400526 0.000182857 0.000373754 4 6 -0.001494030 0.000302994 0.002088075 5 1 -0.000049050 0.000000947 -0.000002254 6 1 -0.000110358 0.000064989 -0.000081802 7 6 -0.000442510 0.000089786 0.000092711 8 6 -0.000033638 -0.000057492 -0.000050769 9 1 -0.000153249 0.000040090 0.000230077 10 6 0.000008167 -0.000141174 -0.000187789 11 6 -0.000109736 -0.000149354 -0.000177850 12 1 0.000005948 -0.000007869 -0.000017123 13 1 0.000014644 -0.000016796 -0.000032499 14 1 0.000006965 -0.000031078 -0.000037549 15 16 0.002189826 -0.000766938 -0.003006828 16 8 0.003222119 -0.000469260 -0.001407750 17 8 0.000411454 -0.000771410 -0.000268498 18 1 -0.000332963 0.000126388 0.000346668 19 1 -0.000070941 -0.000003452 0.000018941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222119 RMS 0.000887760 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 = 0.000001223 at pt 14 Maximum DWI gradient std dev = 0.022577605 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024814 2.064454 0.590688 2 6 0 -0.815284 1.021835 0.383029 3 6 0 -0.535578 -0.324241 0.913447 4 6 0 0.591850 -0.605643 1.621329 5 1 0 -2.165472 2.181708 -0.882979 6 1 0 0.844174 2.057878 1.299466 7 6 0 -1.990082 1.184242 -0.478531 8 6 0 -1.471893 -1.395543 0.558447 9 1 0 0.828685 -1.608009 1.952488 10 6 0 -2.555558 -1.166845 -0.214162 11 6 0 -2.822069 0.157034 -0.751556 12 1 0 -1.255023 -2.387615 0.954054 13 1 0 -3.257881 -1.961704 -0.464927 14 1 0 -3.702224 0.279334 -1.379462 15 16 0 2.044656 -0.275201 -0.298512 16 8 0 1.790142 1.126262 -0.458184 17 8 0 1.783673 -1.386505 -1.143547 18 1 0 -0.082310 3.013306 0.080822 19 1 0 1.200265 0.149414 2.103166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354969 0.000000 3 C 2.474687 1.473600 0.000000 4 C 2.917734 2.482358 1.360654 0.000000 5 H 2.642498 2.184283 3.487618 4.652281 0.000000 6 H 1.083402 2.160334 2.779787 2.694738 3.719727 7 C 2.444955 1.465882 2.515691 3.778819 1.090541 8 C 3.769980 2.511100 1.466424 2.452080 3.918607 9 H 3.998461 3.475905 2.142167 1.081893 5.600607 10 C 4.212766 2.859285 2.462073 3.686483 3.436901 11 C 3.680301 2.462184 2.869129 4.226950 2.132533 12 H 4.646605 3.484794 2.185581 2.651721 5.008225 13 H 5.300977 3.948014 3.462966 4.583863 4.305345 14 H 4.578096 3.462962 3.955930 5.312910 2.495422 15 S 3.216275 3.213418 2.851115 2.430149 4.909500 16 O 2.257593 2.739852 3.065013 2.959692 4.115982 17 O 4.243852 3.858123 3.276973 3.110422 5.328770 18 H 1.082479 2.143488 3.469573 3.990545 2.441318 19 H 2.708626 2.789700 2.157065 1.082795 4.937152 6 7 8 9 10 6 H 0.000000 7 C 3.457965 0.000000 8 C 4.223671 2.828273 0.000000 9 H 3.723628 4.653167 2.698361 0.000000 10 C 4.924235 2.432543 1.350391 4.042535 0.000000 11 C 4.610991 1.349778 2.439176 4.873934 1.453436 12 H 4.928321 3.918006 1.089837 2.438544 2.132228 13 H 6.008077 3.391825 2.134850 4.761199 1.089928 14 H 5.568628 2.135876 3.396334 5.932377 2.182706 15 S 3.072125 4.294356 3.788887 2.884781 4.686588 16 O 2.202749 3.780724 4.246636 3.769878 4.919654 17 O 4.326055 4.614349 3.673633 3.247537 4.443077 18 H 1.804524 2.701471 4.647259 5.068491 4.865967 19 H 2.101183 4.232533 3.451590 1.802584 4.605296 11 12 13 14 15 11 C 0.000000 12 H 3.440927 0.000000 13 H 2.182004 2.491254 0.000000 14 H 1.088070 4.306589 2.460909 0.000000 15 S 4.906841 4.113283 5.566766 5.873891 0.000000 16 O 4.722072 4.859504 5.917611 5.633128 1.433308 17 O 4.873298 3.825680 5.119438 5.738097 1.420279 18 H 4.044432 5.595332 5.927295 4.765587 3.934738 19 H 4.932410 3.712872 5.561204 6.014980 2.580959 16 17 18 19 16 O 0.000000 17 O 2.604565 0.000000 18 H 2.712479 4.933489 0.000000 19 H 2.804051 3.638757 3.733196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214538 0.7961859 0.6795535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4983016587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.675900494628E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-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=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-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=6.38D-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=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-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=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002163158 0.001290917 0.001794654 2 6 -0.000711054 0.000375361 0.000482779 3 6 -0.000451623 0.000226024 0.000434901 4 6 -0.001623419 0.000414562 0.002184680 5 1 -0.000060154 0.000001996 0.000005843 6 1 -0.000110094 0.000068467 -0.000058673 7 6 -0.000546119 0.000091186 0.000148125 8 6 -0.000054460 -0.000038239 -0.000054679 9 1 -0.000167150 0.000053525 0.000247837 10 6 0.000025798 -0.000170692 -0.000232426 11 6 -0.000133449 -0.000166669 -0.000200771 12 1 0.000008178 -0.000005456 -0.000018132 13 1 0.000020881 -0.000021722 -0.000041110 14 1 0.000007456 -0.000034829 -0.000042966 15 16 0.002421969 -0.000855988 -0.003293609 16 8 0.003500505 -0.000481107 -0.001438100 17 8 0.000459632 -0.000883624 -0.000314541 18 1 -0.000345208 0.000122611 0.000362618 19 1 -0.000078531 0.000013678 0.000033569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500505 RMS 0.000959369 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015871735 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06273 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010504 2.071773 0.601871 2 6 0 -0.819318 1.024944 0.386212 3 6 0 -0.537873 -0.323038 0.916665 4 6 0 0.580979 -0.602828 1.634732 5 1 0 -2.170242 2.181985 -0.882159 6 1 0 0.840747 2.061072 1.297402 7 6 0 -1.993994 1.184684 -0.477620 8 6 0 -1.472547 -1.395799 0.557928 9 1 0 0.817111 -1.603880 1.969777 10 6 0 -2.555159 -1.168168 -0.215561 11 6 0 -2.822886 0.156248 -0.752865 12 1 0 -1.254360 -2.387926 0.952777 13 1 0 -3.256157 -1.963538 -0.468222 14 1 0 -3.701885 0.276726 -1.382824 15 16 0 2.050387 -0.277035 -0.306293 16 8 0 1.806729 1.123588 -0.464705 17 8 0 1.785868 -1.390749 -1.145103 18 1 0 -0.107004 3.025719 0.104241 19 1 0 1.196672 0.153021 2.105321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353131 0.000000 3 C 2.476880 1.475685 0.000000 4 C 2.923308 2.483802 1.358577 0.000000 5 H 2.640104 2.184607 3.489347 4.653938 0.000000 6 H 1.083135 2.158621 2.780204 2.697708 3.719028 7 C 2.443408 1.466829 2.517448 3.779909 1.090562 8 C 3.771661 2.513203 1.467352 2.450567 3.919332 9 H 4.004024 3.477973 2.141398 1.081721 5.602731 10 C 4.212842 2.860947 2.462848 3.684908 3.437446 11 C 3.678674 2.463010 2.870249 4.226477 2.132198 12 H 4.648863 3.486824 2.185959 2.649548 5.008984 13 H 5.300935 3.949592 3.463845 4.582310 4.305336 14 H 4.576357 3.463888 3.957062 5.312455 2.495317 15 S 3.240800 3.226441 2.863011 2.456192 4.918548 16 O 2.294137 2.762229 3.081893 2.981712 4.136517 17 O 4.265313 3.868784 3.284915 3.130505 5.337075 18 H 1.082339 2.142428 3.472730 3.997758 2.437586 19 H 2.710897 2.789229 2.155964 1.082515 4.937392 6 7 8 9 10 6 H 0.000000 7 C 3.457531 0.000000 8 C 4.224702 2.828985 0.000000 9 H 3.726194 4.654907 2.697990 0.000000 10 C 4.924350 2.433000 1.349870 4.041999 0.000000 11 C 4.610223 1.349259 2.439353 4.874465 1.454115 12 H 4.929688 3.918754 1.089875 2.437213 2.131878 13 H 6.008290 3.391820 2.134614 4.760747 1.089886 14 H 5.568035 2.135573 3.396146 5.932786 2.182934 15 S 3.082501 4.303835 3.795995 2.908948 4.691844 16 O 2.217435 3.801236 4.259898 3.787496 4.933586 17 O 4.332915 4.622309 3.676630 3.269004 4.445008 18 H 1.803444 2.699760 4.649770 5.076160 4.866664 19 H 2.102397 4.232761 3.452245 1.802537 4.605243 11 12 13 14 15 11 C 0.000000 12 H 3.441266 0.000000 13 H 2.182256 2.491293 0.000000 14 H 1.088119 4.306482 2.460478 0.000000 15 S 4.912835 4.118552 5.570451 5.878283 0.000000 16 O 4.738366 4.869317 5.929854 5.648446 1.430457 17 O 4.877259 3.826022 5.119401 5.740419 1.419130 18 H 4.042834 5.598571 5.927695 4.763559 3.966241 19 H 4.932148 3.713802 5.561532 6.014842 2.594159 16 17 18 19 16 O 0.000000 17 O 2.604854 0.000000 18 H 2.757567 4.964777 0.000000 19 H 2.814108 3.646318 3.735811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125263 0.7922556 0.6770048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0888457915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.725905450770E-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=8.54D-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 6 -0.002151212 0.001223349 0.001776300 2 6 -0.000771594 0.000397374 0.000525166 3 6 -0.000495702 0.000264068 0.000469577 4 6 -0.001640657 0.000510038 0.002147599 5 1 -0.000069399 0.000003314 0.000014911 6 1 -0.000110598 0.000069237 -0.000034831 7 6 -0.000623192 0.000092737 0.000204055 8 6 -0.000066660 -0.000014085 -0.000050664 9 1 -0.000170133 0.000064424 0.000249799 10 6 0.000043986 -0.000188816 -0.000272533 11 6 -0.000154138 -0.000179872 -0.000210412 12 1 0.000009994 -0.000002611 -0.000017834 13 1 0.000027074 -0.000025590 -0.000048491 14 1 0.000007082 -0.000036718 -0.000045406 15 16 0.002518267 -0.000914091 -0.003380492 16 8 0.003583501 -0.000464906 -0.001380859 17 8 0.000483545 -0.000937216 -0.000346468 18 1 -0.000335472 0.000111330 0.000355092 19 1 -0.000084691 0.000028036 0.000045493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583501 RMS 0.000975631 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= -0.0002773950 Current lowest Hessian eigenvalue = 0.0000112958 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012441835 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32844 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003382 2.078687 0.612847 2 6 0 -0.823842 1.028008 0.389619 3 6 0 -0.540579 -0.321543 0.919988 4 6 0 0.570275 -0.599437 1.647815 5 1 0 -2.175688 2.182375 -0.880675 6 1 0 0.836325 2.064537 1.296499 7 6 0 -1.998300 1.185180 -0.476331 8 6 0 -1.473212 -1.395895 0.557478 9 1 0 0.805420 -1.599092 1.987180 10 6 0 -2.554675 -1.169552 -0.217240 11 6 0 -2.823853 0.155321 -0.754211 12 1 0 -1.253575 -2.388055 0.951533 13 1 0 -3.253989 -1.965658 -0.472074 14 1 0 -3.701607 0.273984 -1.386323 15 16 0 2.056297 -0.279052 -0.314184 16 8 0 1.823537 1.121108 -0.470911 17 8 0 1.788154 -1.395179 -1.146800 18 1 0 -0.130951 3.037316 0.127118 19 1 0 1.192242 0.157187 2.108192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351633 0.000000 3 C 2.478713 1.477436 0.000000 4 C 2.927899 2.484995 1.356818 0.000000 5 H 2.638233 2.184879 3.490784 4.655325 0.000000 6 H 1.082907 2.157077 2.780468 2.700179 3.718359 7 C 2.442205 1.467625 2.518903 3.780798 1.090577 8 C 3.773087 2.514987 1.468145 2.449290 3.919919 9 H 4.008617 3.479705 2.140734 1.081559 5.604559 10 C 4.212980 2.862400 2.463533 3.683583 3.437905 11 C 3.677396 2.463731 2.871181 4.226050 2.131914 12 H 4.650750 3.488538 2.186282 2.647714 5.009601 13 H 5.300965 3.950970 3.464613 4.580992 4.305330 14 H 4.574986 3.464686 3.958007 5.312046 2.495208 15 S 3.265057 3.240208 2.875543 2.482005 4.928410 16 O 2.330048 2.785282 3.099175 3.003321 4.157883 17 O 4.286456 3.880070 3.293524 3.150604 5.346191 18 H 1.082209 2.141571 3.475395 4.003775 2.434650 19 H 2.712515 2.788623 2.154920 1.082252 4.937374 6 7 8 9 10 6 H 0.000000 7 C 3.457065 0.000000 8 C 4.225482 2.829563 0.000000 9 H 3.728293 4.656383 2.697684 0.000000 10 C 4.924391 2.433402 1.349438 4.041561 0.000000 11 C 4.609492 1.348838 2.439473 4.874917 1.454677 12 H 4.930746 3.919364 1.089909 2.436081 2.131582 13 H 6.008410 3.391836 2.134426 4.760368 1.089846 14 H 5.567445 2.135326 3.395968 5.933147 2.183118 15 S 3.094356 4.313934 3.803231 2.933168 4.697175 16 O 2.233469 3.822378 4.273341 3.805031 4.947749 17 O 4.341120 4.630876 3.679820 3.290772 4.446927 18 H 1.802602 2.698435 4.651906 5.082608 4.867316 19 H 2.103213 4.232740 3.452741 1.802440 4.605134 11 12 13 14 15 11 C 0.000000 12 H 3.441525 0.000000 13 H 2.182469 2.491331 0.000000 14 H 1.088163 4.306377 2.460124 0.000000 15 S 4.919163 4.123734 5.573931 5.882923 0.000000 16 O 4.755128 4.879158 5.942171 5.664169 1.428001 17 O 4.881474 3.826345 5.118975 5.742905 1.418058 18 H 4.041579 5.601303 5.928081 4.761942 3.997136 19 H 4.931772 3.714584 5.561763 6.014568 2.608601 16 17 18 19 16 O 0.000000 17 O 2.605720 0.000000 18 H 2.801699 4.995282 0.000000 19 H 2.824791 3.655123 3.737732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037831 0.7882363 0.6743836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6776313609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.775458747557E-02 A.U. after 14 cycles NFock= 13 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=1.43D-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=5.56D-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=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-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 6 -0.002055821 0.001119120 0.001689065 2 6 -0.000812691 0.000400230 0.000548105 3 6 -0.000529054 0.000293822 0.000486812 4 6 -0.001586477 0.000583094 0.002027395 5 1 -0.000076893 0.000004726 0.000023917 6 1 -0.000109993 0.000067584 -0.000013134 7 6 -0.000678875 0.000094503 0.000254281 8 6 -0.000072870 0.000009459 -0.000042675 9 1 -0.000164718 0.000072143 0.000240114 10 6 0.000062985 -0.000198889 -0.000305710 11 6 -0.000171142 -0.000187090 -0.000209432 12 1 0.000011340 0.000000179 -0.000016684 13 1 0.000032873 -0.000028318 -0.000054511 14 1 0.000005968 -0.000037195 -0.000045358 15 16 0.002518778 -0.000945424 -0.003323269 16 8 0.003537917 -0.000442194 -0.001275831 17 8 0.000489299 -0.000942635 -0.000368683 18 1 -0.000312208 0.000097242 0.000331708 19 1 -0.000088417 0.000039644 0.000053887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537917 RMS 0.000955572 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010547295 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59415 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016890 2.085221 0.623569 2 6 0 -0.828860 1.031060 0.393256 3 6 0 -0.543684 -0.319765 0.923447 4 6 0 0.559759 -0.595496 1.660523 5 1 0 -2.181873 2.182902 -0.878476 6 1 0 0.831004 2.068192 1.296665 7 6 0 -2.003036 1.185741 -0.474658 8 6 0 -1.473888 -1.395843 0.557097 9 1 0 0.793813 -1.593688 2.004433 10 6 0 -2.554079 -1.171008 -0.219206 11 6 0 -2.824980 0.154271 -0.755575 12 1 0 -1.252673 -2.388008 0.950336 13 1 0 -3.251338 -1.968067 -0.476518 14 1 0 -3.701433 0.271116 -1.389895 15 16 0 2.062376 -0.281249 -0.322129 16 8 0 1.840584 1.118735 -0.476805 17 8 0 1.790529 -1.399729 -1.148658 18 1 0 -0.153960 3.048063 0.149164 19 1 0 1.187071 0.161936 2.111657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350406 0.000000 3 C 2.480201 1.478904 0.000000 4 C 2.931560 2.485943 1.355321 0.000000 5 H 2.636822 2.185105 3.491981 4.656453 0.000000 6 H 1.082716 2.155677 2.780539 2.702074 3.717771 7 C 2.441299 1.468295 2.520110 3.781497 1.090587 8 C 3.774264 2.516498 1.468821 2.448229 3.920399 9 H 4.012281 3.481129 2.140165 1.081407 5.606112 10 C 4.213149 2.863668 2.464135 3.682470 3.438297 11 C 3.676408 2.464359 2.871957 4.225653 2.131674 12 H 4.652281 3.489983 2.186554 2.646200 5.010108 13 H 5.301036 3.952172 3.465284 4.579886 4.305330 14 H 4.573934 3.465374 3.958797 5.311669 2.495103 15 S 3.289054 3.254716 2.888684 2.507493 4.939150 16 O 2.365403 2.809026 3.116845 3.024446 4.180185 17 O 4.307254 3.891971 3.302801 3.170660 5.356138 18 H 1.082086 2.140881 3.477594 4.008631 2.432484 19 H 2.713476 2.787877 2.153924 1.082009 4.937102 6 7 8 9 10 6 H 0.000000 7 C 3.456601 0.000000 8 C 4.225994 2.830034 0.000000 9 H 3.729837 4.657626 2.697478 0.000000 10 C 4.924335 2.433757 1.349078 4.041239 0.000000 11 C 4.608797 1.348495 2.439551 4.875312 1.455144 12 H 4.931468 3.919864 1.089938 2.435194 2.131332 13 H 6.008417 3.391868 2.134275 4.760097 1.089808 14 H 5.566873 2.135123 3.395804 5.933480 2.183267 15 S 3.107515 4.324685 3.810580 2.957133 4.702544 16 O 2.250760 3.844205 4.286931 3.822239 4.962091 17 O 4.350491 4.640051 3.683209 3.312559 4.448799 18 H 1.801960 2.697494 4.653699 5.087842 4.867939 19 H 2.103523 4.232491 3.453119 1.802322 4.604983 11 12 13 14 15 11 C 0.000000 12 H 3.441724 0.000000 13 H 2.182652 2.491370 0.000000 14 H 1.088202 4.306280 2.459834 0.000000 15 S 4.925830 4.128820 5.577163 5.887845 0.000000 16 O 4.772358 4.888990 5.954496 5.680330 1.425858 17 O 4.885935 3.826689 5.118125 5.745569 1.417056 18 H 4.040660 5.603562 5.928472 4.760746 4.027229 19 H 4.931291 3.715270 5.561927 6.014171 2.624097 16 17 18 19 16 O 0.000000 17 O 2.607020 0.000000 18 H 2.844706 5.024762 0.000000 19 H 2.835962 3.665053 3.738913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952621 0.7841368 0.6716918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2660101874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.823093002037E-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=7.02D-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= 37 RMS=7.89D-08 Max=6.42D-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 6 -0.001916228 0.001001951 0.001560342 2 6 -0.000835455 0.000391845 0.000555639 3 6 -0.000550431 0.000314331 0.000491330 4 6 -0.001489230 0.000631551 0.001860278 5 1 -0.000082678 0.000006007 0.000032137 6 1 -0.000107805 0.000064342 0.000004738 7 6 -0.000716743 0.000096102 0.000295973 8 6 -0.000074733 0.000029765 -0.000033517 9 1 -0.000153540 0.000076527 0.000222690 10 6 0.000081794 -0.000202960 -0.000330564 11 6 -0.000184414 -0.000188288 -0.000200064 12 1 0.000012286 0.000002657 -0.000015119 13 1 0.000038015 -0.000029905 -0.000059047 14 1 0.000004329 -0.000036621 -0.000043404 15 16 0.002454893 -0.000956092 -0.003165329 16 8 0.003410255 -0.000421507 -0.001149342 17 8 0.000481424 -0.000911391 -0.000384733 18 1 -0.000282140 0.000083246 0.000299091 19 1 -0.000089598 0.000048441 0.000058898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410255 RMS 0.000912649 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009167289 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85986 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030065 2.091416 0.633983 2 6 0 -0.834368 1.034130 0.397122 3 6 0 -0.547174 -0.317716 0.927061 4 6 0 0.549450 -0.591043 1.672806 5 1 0 -2.188850 2.183583 -0.875527 6 1 0 0.824882 2.071995 1.297773 7 6 0 -2.008229 1.186379 -0.472599 8 6 0 -1.474569 -1.395656 0.556778 9 1 0 0.782462 -1.587732 2.021298 10 6 0 -2.553347 -1.172539 -0.221461 11 6 0 -2.826279 0.153115 -0.756936 12 1 0 -1.251654 -2.387795 0.949190 13 1 0 -3.248178 -1.970759 -0.481576 14 1 0 -3.701405 0.268130 -1.393480 15 16 0 2.068617 -0.283631 -0.330067 16 8 0 1.857881 1.116396 -0.482400 17 8 0 1.792986 -1.404334 -1.150703 18 1 0 -0.175937 3.057979 0.170155 19 1 0 1.181246 0.167262 2.115611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349393 0.000000 3 C 2.481373 1.480136 0.000000 4 C 2.934378 2.486666 1.354041 0.000000 5 H 2.635805 2.185292 3.492981 4.657342 0.000000 6 H 1.082557 2.154402 2.780410 2.703383 3.717293 7 C 2.440645 1.468858 2.521117 3.782024 1.090592 8 C 3.775211 2.517778 1.469396 2.447360 3.920796 9 H 4.015094 3.482276 2.139679 1.081264 5.607416 10 C 4.213329 2.864772 2.464662 3.681540 3.438635 11 C 3.675660 2.464903 2.872603 4.225276 2.131474 12 H 4.653489 3.491199 2.186780 2.644979 5.010531 13 H 5.301131 3.953219 3.465867 4.578969 4.305337 14 H 4.573151 3.465964 3.959457 5.311313 2.495006 15 S 3.312809 3.269957 2.902395 2.532562 4.950828 16 O 2.400273 2.833466 3.134891 3.045036 4.203506 17 O 4.327688 3.904466 3.312732 3.190615 5.366925 18 H 1.081970 2.140329 3.479373 4.012418 2.431016 19 H 2.713829 2.787000 2.152973 1.081790 4.936599 6 7 8 9 10 6 H 0.000000 7 C 3.456161 0.000000 8 C 4.226245 2.830426 0.000000 9 H 3.730803 4.658666 2.697388 0.000000 10 C 4.924175 2.434074 1.348777 4.041037 0.000000 11 C 4.608135 1.348216 2.439601 4.875668 1.455535 12 H 4.931859 3.920281 1.089962 2.434572 2.131121 13 H 6.008307 3.391912 2.134154 4.759953 1.089773 14 H 5.566331 2.134958 3.395657 5.933801 2.183389 15 S 3.121812 4.336118 3.818018 2.980569 4.707920 16 O 2.269201 3.866756 4.300641 3.838924 4.976569 17 O 4.360862 4.649822 3.686798 3.334124 4.450599 18 H 1.801479 2.696908 4.655189 5.091944 4.868544 19 H 2.103298 4.232042 3.453408 1.802201 4.604798 11 12 13 14 15 11 C 0.000000 12 H 3.441879 0.000000 13 H 2.182810 2.491409 0.000000 14 H 1.088238 4.306195 2.459594 0.000000 15 S 4.932846 4.133788 5.580113 5.893084 0.000000 16 O 4.790055 4.898776 5.966771 5.696953 1.423969 17 O 4.890634 3.827084 5.116825 5.748426 1.416118 18 H 4.040055 5.605400 5.928880 4.759951 4.056427 19 H 4.930718 3.715892 5.562042 6.013666 2.640468 16 17 18 19 16 O 0.000000 17 O 2.608624 0.000000 18 H 2.886518 5.053074 0.000000 19 H 2.847516 3.675996 3.739384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869919 0.7799661 0.6689301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8549861799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.867955240756E-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=7.40D-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=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.75D-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=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001757793 0.000886561 0.001409643 2 6 -0.000841623 0.000376948 0.000550751 3 6 -0.000559668 0.000325942 0.000485395 4 6 -0.001368751 0.000656212 0.001671585 5 1 -0.000086805 0.000006959 0.000039142 6 1 -0.000104082 0.000060368 0.000018100 7 6 -0.000739500 0.000096983 0.000328197 8 6 -0.000073168 0.000045913 -0.000025251 9 1 -0.000138963 0.000077799 0.000200847 10 6 0.000098976 -0.000202245 -0.000346398 11 6 -0.000194292 -0.000184330 -0.000184243 12 1 0.000012947 0.000004711 -0.000013500 13 1 0.000042296 -0.000030403 -0.000061987 14 1 0.000002355 -0.000035297 -0.000040089 15 16 0.002350104 -0.000951645 -0.002941012 16 8 0.003233052 -0.000405504 -0.001017865 17 8 0.000463551 -0.000854279 -0.000396825 18 1 -0.000250118 0.000070797 0.000262432 19 1 -0.000088520 0.000054509 0.000061079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233052 RMS 0.000856372 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008097572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12558 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042951 2.097323 0.644033 2 6 0 -0.840353 1.037239 0.401208 3 6 0 -0.551026 -0.315409 0.930832 4 6 0 0.539370 -0.586129 1.684621 5 1 0 -2.196660 2.184426 -0.871809 6 1 0 0.818056 2.075936 1.299668 7 6 0 -2.013902 1.187097 -0.470150 8 6 0 -1.475247 -1.395344 0.556512 9 1 0 0.771505 -1.581305 2.037578 10 6 0 -2.552466 -1.174145 -0.223996 11 6 0 -2.827761 0.151869 -0.758267 12 1 0 -1.250506 -2.387427 0.948085 13 1 0 -3.244497 -1.973723 -0.487246 14 1 0 -3.701564 0.265035 -1.397011 15 16 0 2.075016 -0.286204 -0.337930 16 8 0 1.875430 1.114027 -0.487707 17 8 0 1.795512 -1.408927 -1.152964 18 1 0 -0.196875 3.067125 0.189931 19 1 0 1.174855 0.173132 2.119967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348552 0.000000 3 C 2.482271 1.481171 0.000000 4 C 2.936467 2.487189 1.352941 0.000000 5 H 2.635114 2.185447 3.493823 4.658022 0.000000 6 H 1.082427 2.153240 2.780100 2.704153 3.716933 7 C 2.440198 1.469333 2.521960 3.782403 1.090594 8 C 3.775958 2.518863 1.469885 2.446660 3.921134 9 H 4.017165 3.483183 2.139268 1.081129 5.608499 10 C 4.213507 2.865733 2.465120 3.680764 3.438933 11 C 3.675106 2.465371 2.873139 4.224916 2.131307 12 H 4.654419 3.492225 2.186968 2.644015 5.010893 13 H 5.301236 3.954131 3.466372 4.578217 4.305352 14 H 4.572591 3.466470 3.960008 5.310975 2.494921 15 S 3.336351 3.285910 2.916626 2.557123 4.963492 16 O 2.434727 2.858591 3.153288 3.065060 4.227908 17 O 4.347751 3.917520 3.323286 3.210418 5.378538 18 H 1.081858 2.139892 3.480789 4.015273 2.430142 19 H 2.713659 2.786014 2.152064 1.081594 4.935903 6 7 8 9 10 6 H 0.000000 7 C 3.455760 0.000000 8 C 4.226264 2.830757 0.000000 9 H 3.731232 4.659533 2.697413 0.000000 10 C 4.923920 2.434359 1.348525 4.040950 0.000000 11 C 4.607506 1.347989 2.439632 4.875998 1.455866 12 H 4.931953 3.920635 1.089984 2.434206 2.130944 13 H 6.008089 3.391967 2.134056 4.759937 1.089740 14 H 5.565824 2.134823 3.395526 5.934115 2.183491 15 S 3.137097 4.348259 3.825518 3.003243 4.713280 16 O 2.288672 3.890058 4.314438 3.854935 4.991145 17 O 4.372081 4.660173 3.690577 3.355274 4.452304 18 H 1.801126 2.696628 4.656420 5.095043 4.869139 19 H 2.102584 4.231431 3.453629 1.802090 4.604588 11 12 13 14 15 11 C 0.000000 12 H 3.442004 0.000000 13 H 2.182948 2.491450 0.000000 14 H 1.088270 4.306125 2.459395 0.000000 15 S 4.940224 4.138607 5.582762 5.898677 0.000000 16 O 4.808218 4.908477 5.978951 5.714060 1.422292 17 O 4.895561 3.827544 5.115062 5.751482 1.415242 18 H 4.039723 5.606877 5.929310 4.759510 4.084720 19 H 4.930073 3.716469 5.562123 6.013072 2.657544 16 17 18 19 16 O 0.000000 17 O 2.610412 0.000000 18 H 2.927154 5.080159 0.000000 19 H 2.859380 3.687846 3.739235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789949 0.7757338 0.6660986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4453307069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.909614022271E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=7.43D-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=6.72D-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 6 -0.001596492 0.000781079 0.001250952 2 6 -0.000833302 0.000358446 0.000535710 3 6 -0.000557253 0.000329624 0.000470285 4 6 -0.001238741 0.000660015 0.001478473 5 1 -0.000089355 0.000007450 0.000044710 6 1 -0.000099171 0.000056323 0.000026982 7 6 -0.000749443 0.000096651 0.000350973 8 6 -0.000068698 0.000057914 -0.000019388 9 1 -0.000122913 0.000076472 0.000177192 10 6 0.000113173 -0.000197620 -0.000353063 11 6 -0.000201396 -0.000176358 -0.000163624 12 1 0.000013478 0.000006325 -0.000012108 13 1 0.000045564 -0.000029911 -0.000063272 14 1 0.000000199 -0.000033463 -0.000035877 15 16 0.002221465 -0.000936431 -0.002677545 16 8 0.003029104 -0.000394029 -0.000890922 17 8 0.000438697 -0.000780927 -0.000406074 18 1 -0.000219262 0.000060380 0.000225510 19 1 -0.000085653 0.000058060 0.000061086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029104 RMS 0.000793429 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007245617 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39129 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055598 2.103003 0.653669 2 6 0 -0.846794 1.040404 0.405494 3 6 0 -0.555205 -0.312860 0.934742 4 6 0 0.529539 -0.580815 1.695937 5 1 0 -2.205327 2.185429 -0.867319 6 1 0 0.810618 2.080035 1.302175 7 6 0 -2.020069 1.187897 -0.467316 8 6 0 -1.475908 -1.394920 0.556278 9 1 0 0.761043 -1.574493 2.053116 10 6 0 -2.551429 -1.175822 -0.226791 11 6 0 -2.829443 0.150548 -0.759535 12 1 0 -1.249211 -2.386916 0.946993 13 1 0 -3.240303 -1.976940 -0.493494 14 1 0 -3.701954 0.261845 -1.400421 15 16 0 2.081569 -0.288978 -0.345650 16 8 0 1.893232 1.111575 -0.492741 17 8 0 1.798095 -1.413450 -1.155470 18 1 0 -0.216837 3.075588 0.208395 19 1 0 1.167976 0.179495 2.124652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.482943 1.482043 0.000000 4 C 2.937956 2.487546 1.351993 0.000000 5 H 2.634678 2.185577 3.494535 4.658527 0.000000 6 H 1.082321 2.152182 2.779646 2.704473 3.716684 7 C 2.439912 1.469736 2.522671 3.782658 1.090593 8 C 3.776537 2.519786 1.470300 2.446100 3.921425 9 H 4.018623 3.483889 2.138921 1.081003 5.609394 10 C 4.213677 2.866570 2.465517 3.680120 3.439197 11 C 3.674703 2.465773 2.873584 4.224570 2.131169 12 H 4.655118 3.493091 2.187122 2.643269 5.011210 13 H 5.301345 3.954924 3.466810 4.577606 4.305373 14 H 4.572205 3.466904 3.960468 5.310653 2.494848 15 S 3.359716 3.302541 2.931305 2.581093 4.977178 16 O 2.468831 2.884377 3.171997 3.084501 4.253428 17 O 4.367449 3.931087 3.334412 3.230021 5.390950 18 H 1.081752 2.139549 3.481904 4.017354 2.429739 19 H 2.713081 2.784954 2.151198 1.081421 4.935062 6 7 8 9 10 6 H 0.000000 7 C 3.455402 0.000000 8 C 4.226095 2.831042 0.000000 9 H 3.731212 4.660253 2.697539 0.000000 10 C 4.923587 2.434618 1.348313 4.040963 0.000000 11 C 4.606910 1.347803 2.439650 4.876306 1.456148 12 H 4.931806 3.920942 1.090003 2.434063 2.130795 13 H 6.007782 3.392028 2.133977 4.760037 1.089710 14 H 5.565353 2.134712 3.395412 5.934425 2.183576 15 S 3.153231 4.361123 3.833043 3.024965 4.718611 16 O 2.309045 3.914127 4.328285 3.870168 5.005789 17 O 4.384013 4.671075 3.694525 3.375861 4.453905 18 H 1.800874 2.696591 4.657437 5.097303 4.869722 19 H 2.101481 4.230698 3.453796 1.801995 4.604362 11 12 13 14 15 11 C 0.000000 12 H 3.442106 0.000000 13 H 2.183069 2.491491 0.000000 14 H 1.088300 4.306070 2.459228 0.000000 15 S 4.947982 4.143231 5.585104 5.904666 0.000000 16 O 4.826843 4.918050 5.991002 5.731669 1.420793 17 O 4.900711 3.828063 5.112845 5.754750 1.414427 18 H 4.039611 5.608054 5.929758 4.759357 4.112169 19 H 4.929375 3.717008 5.562178 6.012416 2.675165 16 17 18 19 16 O 0.000000 17 O 2.612281 0.000000 18 H 2.966703 5.106030 0.000000 19 H 2.871500 3.700504 3.738596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712898 0.7714497 0.6631972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0376647605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.947921091569E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-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=3.26D-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 6 -0.001441874 0.000688947 0.001094152 2 6 -0.000812870 0.000338138 0.000512438 3 6 -0.000544253 0.000326682 0.000447037 4 6 -0.001108428 0.000647126 0.001291980 5 1 -0.000090443 0.000007412 0.000048775 6 1 -0.000093502 0.000052593 0.000031924 7 6 -0.000748604 0.000094805 0.000364769 8 6 -0.000061582 0.000066194 -0.000016884 9 1 -0.000106811 0.000073206 0.000153621 10 6 0.000123365 -0.000189779 -0.000350946 11 6 -0.000206498 -0.000165540 -0.000139577 12 1 0.000014005 0.000007527 -0.000011145 13 1 0.000047732 -0.000028571 -0.000062932 14 1 -0.000002049 -0.000031311 -0.000031119 15 16 0.002080871 -0.000913651 -0.002396445 16 8 0.002814294 -0.000385877 -0.000773296 17 8 0.000409459 -0.000699283 -0.000412678 18 1 -0.000191289 0.000051924 0.000190803 19 1 -0.000081524 0.000059456 0.000059523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814294 RMS 0.000728455 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574938 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65700 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068055 2.108518 0.662847 2 6 0 -0.853661 1.043636 0.409948 3 6 0 -0.559668 -0.310087 0.938755 4 6 0 0.519974 -0.575159 1.706728 5 1 0 -2.214858 2.186582 -0.862077 6 1 0 0.802654 2.084328 1.305121 7 6 0 -2.026734 1.188778 -0.464105 8 6 0 -1.476528 -1.394393 0.556047 9 1 0 0.751139 -1.567379 2.067801 10 6 0 -2.550245 -1.177561 -0.229815 11 6 0 -2.831346 0.149167 -0.760704 12 1 0 -1.247736 -2.386278 0.945867 13 1 0 -3.235624 -1.980383 -0.500257 14 1 0 -3.702623 0.258573 -1.403637 15 16 0 2.088269 -0.291960 -0.353159 16 8 0 1.911282 1.108997 -0.497512 17 8 0 1.800721 -1.417848 -1.158246 18 1 0 -0.235938 3.083469 0.225513 19 1 0 1.160686 0.186292 2.129605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347260 0.000000 3 C 2.483437 1.482779 0.000000 4 C 2.938978 2.487772 1.351174 0.000000 5 H 2.634436 2.185688 3.495141 4.658892 0.000000 6 H 1.082237 2.151222 2.779095 2.704453 3.716529 7 C 2.439747 1.470080 2.523272 3.782818 1.090589 8 C 3.776981 2.520573 1.470652 2.445655 3.921682 9 H 4.019602 3.484431 2.138631 1.080885 5.610129 10 C 4.213837 2.867299 2.465860 3.679582 3.439432 11 C 3.674416 2.466118 2.873952 4.224241 2.131054 12 H 4.655636 3.493825 2.187249 2.642700 5.011491 13 H 5.301454 3.955617 3.467188 4.577112 4.305400 14 H 4.571951 3.467275 3.960852 5.310349 2.494784 15 S 3.382942 3.319805 2.946344 2.604398 4.991900 16 O 2.502648 2.910784 3.190964 3.103352 4.280085 17 O 4.386794 3.945108 3.346040 3.249387 5.404119 18 H 1.081653 2.139279 3.482777 4.018825 2.429688 19 H 2.712220 2.783855 2.150379 1.081270 4.934128 6 7 8 9 10 6 H 0.000000 7 C 3.455085 0.000000 8 C 4.225787 2.831291 0.000000 9 H 3.730858 4.660851 2.697744 0.000000 10 C 4.923198 2.434854 1.348133 4.041056 0.000000 11 C 4.606348 1.347650 2.439661 4.876594 1.456389 12 H 4.931479 3.921210 1.090019 2.434099 2.130670 13 H 6.007409 3.392094 2.133913 4.760229 1.089682 14 H 5.564915 2.134620 3.395314 5.934727 2.183647 15 S 3.170085 4.374716 3.840546 3.045597 4.723908 16 O 2.330195 3.938965 4.342142 3.884553 5.020480 17 O 4.396539 4.682493 3.698609 3.395787 4.455404 18 H 1.800697 2.696734 4.658278 5.098895 4.870288 19 H 2.100119 4.229888 3.453917 1.801918 4.604124 11 12 13 14 15 11 C 0.000000 12 H 3.442193 0.000000 13 H 2.183176 2.491531 0.000000 14 H 1.088327 4.306028 2.459086 0.000000 15 S 4.956138 4.147598 5.587150 5.911093 0.000000 16 O 4.845932 4.927442 6.002909 5.749801 1.419451 17 O 4.906080 3.828608 5.110202 5.758246 1.413674 18 H 4.039664 5.608991 5.930215 4.759419 4.138879 19 H 4.928649 3.717506 5.562211 6.011721 2.693186 16 17 18 19 16 O 0.000000 17 O 2.614142 0.000000 18 H 3.005305 5.130752 0.000000 19 H 2.883838 3.713876 3.737614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638934 0.7671239 0.6602262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6325311064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000504 0.000239 0.000366 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) = -0.982912041303E-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=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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 6 -0.001299008 0.000610592 0.000945934 2 6 -0.000782855 0.000317102 0.000482665 3 6 -0.000522260 0.000318487 0.000416891 4 6 -0.000983742 0.000622173 0.001118607 5 1 -0.000090214 0.000006854 0.000051371 6 1 -0.000087481 0.000049318 0.000033751 7 6 -0.000738818 0.000091405 0.000370325 8 6 -0.000052036 0.000071297 -0.000018131 9 1 -0.000091588 0.000068696 0.000131382 10 6 0.000128996 -0.000179361 -0.000340968 11 6 -0.000210390 -0.000152955 -0.000113246 12 1 0.000014629 0.000008374 -0.000010724 13 1 0.000048773 -0.000026561 -0.000061103 14 1 -0.000004352 -0.000028996 -0.000026069 15 16 0.001936359 -0.000885439 -0.002114179 16 8 0.002599468 -0.000379582 -0.000666738 17 8 0.000378011 -0.000615669 -0.000416378 18 1 -0.000166905 0.000045111 0.000159709 19 1 -0.000076585 0.000059155 0.000056902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599468 RMS 0.000664569 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006075090 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92272 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080370 2.113928 0.671535 2 6 0 -0.860917 1.046940 0.414530 3 6 0 -0.564361 -0.307108 0.942823 4 6 0 0.510688 -0.569219 1.716979 5 1 0 -2.225244 2.187865 -0.856122 6 1 0 0.794237 2.088854 1.308344 7 6 0 -2.033894 1.189732 -0.460536 8 6 0 -1.477080 -1.393773 0.555782 9 1 0 0.741830 -1.560040 2.081563 10 6 0 -2.548928 -1.179348 -0.233024 11 6 0 -2.833494 0.147742 -0.761729 12 1 0 -1.246036 -2.385529 0.944643 13 1 0 -3.230510 -1.984015 -0.507447 14 1 0 -3.703625 0.255235 -1.406577 15 16 0 2.095111 -0.295156 -0.360400 16 8 0 1.929574 1.106260 -0.502024 17 8 0 1.803376 -1.422077 -1.161311 18 1 0 -0.254320 3.090870 0.241304 19 1 0 1.153050 0.193461 2.134772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.483799 1.483404 0.000000 4 C 2.939656 2.487900 1.350463 0.000000 5 H 2.634330 2.185785 3.495659 4.659151 0.000000 6 H 1.082169 2.150355 2.778494 2.704207 3.716448 7 C 2.439668 1.470375 2.523782 3.782906 1.090584 8 C 3.777322 2.521248 1.470951 2.445299 3.921907 9 H 4.020227 3.484845 2.138388 1.080775 5.610733 10 C 4.213985 2.867937 2.466156 3.679132 3.439643 11 C 3.674211 2.466415 2.874257 4.223930 2.130958 12 H 4.656015 3.494451 2.187355 2.642266 5.011740 13 H 5.301558 3.956223 3.467514 4.576711 4.305430 14 H 4.571790 3.467594 3.961173 5.310062 2.494728 15 S 3.406067 3.337640 2.961641 2.626977 5.007655 16 O 2.536240 2.937760 3.210125 3.121609 4.307873 17 O 4.405809 3.959518 3.358081 3.268480 5.417989 18 H 1.081561 2.139069 3.483462 4.019839 2.429878 19 H 2.711195 2.782755 2.149607 1.081138 4.933150 6 7 8 9 10 6 H 0.000000 7 C 3.454806 0.000000 8 C 4.225390 2.831509 0.000000 9 H 3.730287 4.661348 2.698002 0.000000 10 C 4.922775 2.435069 1.347980 4.041204 0.000000 11 C 4.605818 1.347524 2.439665 4.876861 1.456597 12 H 4.931035 3.921447 1.090034 2.434263 2.130563 13 H 6.006992 3.392162 2.133860 4.760485 1.089657 14 H 5.564505 2.134544 3.395230 5.935016 2.183708 15 S 3.187551 4.389032 3.847973 3.065042 4.729177 16 O 2.352002 3.964565 4.355963 3.898053 5.035211 17 O 4.409557 4.694388 3.702783 3.414989 4.456813 18 H 1.800578 2.696996 4.658976 5.099983 4.870828 19 H 2.098629 4.229041 3.453998 1.801859 4.603878 11 12 13 14 15 11 C 0.000000 12 H 3.442265 0.000000 13 H 2.183271 2.491568 0.000000 14 H 1.088352 4.305997 2.458967 0.000000 15 S 4.964713 4.151634 5.588927 5.918002 0.000000 16 O 4.865493 4.936593 6.014674 5.768483 1.418248 17 O 4.911676 3.829125 5.107184 5.761996 1.412982 18 H 4.039829 5.609736 5.930666 4.759626 4.164978 19 H 4.927915 3.717958 5.562223 6.011011 2.711477 16 17 18 19 16 O 0.000000 17 O 2.615927 0.000000 18 H 3.043124 5.154428 0.000000 19 H 2.896357 3.727874 3.736427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568219 0.7627662 0.6571862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2304418673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000504 0.000243 0.000352 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) = -0.101473558070E-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=1.99D-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=7.17D-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 6 -0.001169990 0.000544652 0.000810416 2 6 -0.000745751 0.000296042 0.000448084 3 6 -0.000493231 0.000306352 0.000381403 4 6 -0.000868119 0.000589566 0.000961615 5 1 -0.000088832 0.000005841 0.000052608 6 1 -0.000081430 0.000046477 0.000033347 7 6 -0.000721756 0.000086616 0.000368569 8 6 -0.000040364 0.000073778 -0.000022985 9 1 -0.000077771 0.000063559 0.000111184 10 6 0.000129968 -0.000167012 -0.000324457 11 6 -0.000213745 -0.000139514 -0.000085613 12 1 0.000015409 0.000008933 -0.000010881 13 1 0.000048734 -0.000024079 -0.000058033 14 1 -0.000006690 -0.000026636 -0.000020917 15 16 0.001793115 -0.000853219 -0.001842828 16 8 0.002391728 -0.000373903 -0.000571229 17 8 0.000346135 -0.000534643 -0.000416694 18 1 -0.000146139 0.000039572 0.000132804 19 1 -0.000071268 0.000057619 0.000053609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391728 RMS 0.000603755 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.18843 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092587 2.119282 0.679718 2 6 0 -0.868520 1.050319 0.419188 3 6 0 -0.569226 -0.303943 0.946882 4 6 0 0.501690 -0.563042 1.726680 5 1 0 -2.236458 2.189255 -0.849514 6 1 0 0.785427 2.093650 1.311705 7 6 0 -2.041538 1.190750 -0.456633 8 6 0 -1.477532 -1.393071 0.555436 9 1 0 0.733130 -1.552535 2.094368 10 6 0 -2.547504 -1.181168 -0.236368 11 6 0 -2.835917 0.146286 -0.762565 12 1 0 -1.244056 -2.384688 0.943237 13 1 0 -3.225027 -1.987800 -0.514952 14 1 0 -3.705020 0.251849 -1.409155 15 16 0 2.102084 -0.298570 -0.367323 16 8 0 1.948104 1.103341 -0.506275 17 8 0 1.806050 -1.426104 -1.164673 18 1 0 -0.272130 3.097888 0.255825 19 1 0 1.145127 0.200951 2.140107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346339 0.000000 3 C 2.484066 1.483935 0.000000 4 C 2.940095 2.487960 1.349844 0.000000 5 H 2.634317 2.185871 3.496103 4.659331 0.000000 6 H 1.082116 2.149574 2.777883 2.703834 3.716422 7 C 2.439646 1.470631 2.524216 3.782943 1.090578 8 C 3.777585 2.521828 1.471207 2.445012 3.922106 9 H 4.020608 3.485163 2.138186 1.080674 5.611228 10 C 4.214119 2.868496 2.466412 3.678753 3.439832 11 C 3.674065 2.466672 2.874509 4.223637 2.130876 12 H 4.656293 3.494986 2.187443 2.641932 5.011962 13 H 5.301655 3.956755 3.467797 4.576382 4.305460 14 H 4.571692 3.467870 3.961441 5.309795 2.494677 15 S 3.429123 3.355978 2.977089 2.648783 5.024413 16 O 2.569657 2.965242 3.229406 3.139273 4.336770 17 O 4.424519 3.974244 3.370437 3.287272 5.432497 18 H 1.081476 2.138904 3.484004 4.020525 2.430221 19 H 2.710105 2.781683 2.148885 1.081025 4.932170 6 7 8 9 10 6 H 0.000000 7 C 3.454559 0.000000 8 C 4.224944 2.831700 0.000000 9 H 3.729606 4.661760 2.698290 0.000000 10 C 4.922335 2.435264 1.347849 4.041386 0.000000 11 C 4.605318 1.347419 2.439664 4.877106 1.456777 12 H 4.930525 3.921654 1.090047 2.434511 2.130471 13 H 6.006551 3.392231 2.133817 4.760779 1.089635 14 H 5.564119 2.134480 3.395156 5.935289 2.183760 15 S 3.205531 4.404051 3.855265 3.083243 4.734427 16 O 2.374359 3.990908 4.369701 3.910650 5.049982 17 O 4.422984 4.706717 3.706991 3.433438 4.458159 18 H 1.800501 2.697328 4.659558 5.100708 4.871334 19 H 2.097127 4.228190 3.454045 1.801817 4.603629 11 12 13 14 15 11 C 0.000000 12 H 3.442326 0.000000 13 H 2.183356 2.491603 0.000000 14 H 1.088376 4.305975 2.458865 0.000000 15 S 4.973728 4.155251 5.590475 5.925440 0.000000 16 O 4.885539 4.945433 6.026318 5.787749 1.417170 17 O 4.917516 3.829532 5.103860 5.766038 1.412352 18 H 4.040059 5.610331 5.931098 4.759919 4.190600 19 H 4.927190 3.718362 5.562213 6.010305 2.729925 16 17 18 19 16 O 0.000000 17 O 2.617587 0.000000 18 H 3.080333 5.177176 0.000000 19 H 2.909024 3.742419 3.735155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500917 0.7583864 0.6540784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8319115220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.104360397994E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=5.09D-06 Max=5.97D-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=9.08D-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 6 -0.001055002 0.000489043 0.000689619 2 6 -0.000703908 0.000275393 0.000410335 3 6 -0.000459226 0.000291484 0.000342349 4 6 -0.000763250 0.000552992 0.000822041 5 1 -0.000086482 0.000004478 0.000052670 6 1 -0.000075554 0.000043957 0.000031501 7 6 -0.000698951 0.000080775 0.000360668 8 6 -0.000027092 0.000074147 -0.000030843 9 1 -0.000065567 0.000058287 0.000093323 10 6 0.000126651 -0.000153376 -0.000303038 11 6 -0.000216985 -0.000125974 -0.000057601 12 1 0.000016345 0.000009276 -0.000011566 13 1 0.000047712 -0.000021325 -0.000054021 14 1 -0.000009056 -0.000024324 -0.000015798 15 16 0.001654375 -0.000817912 -0.001590544 16 8 0.002195374 -0.000367911 -0.000485903 17 8 0.000315180 -0.000459256 -0.000413223 18 1 -0.000128666 0.000034980 0.000110103 19 1 -0.000065896 0.000055265 0.000049928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195374 RMS 0.000547157 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575145 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.45415 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104747 2.124622 0.687388 2 6 0 -0.876424 1.053768 0.423868 3 6 0 -0.574203 -0.300614 0.950865 4 6 0 0.492987 -0.556666 1.735826 5 1 0 -2.248457 2.190721 -0.842324 6 1 0 0.776275 2.098737 1.315092 7 6 0 -2.049648 1.191820 -0.452431 8 6 0 -1.477849 -1.392299 0.554960 9 1 0 0.725037 -1.544908 2.106210 10 6 0 -2.546005 -1.183004 -0.239791 11 6 0 -2.838648 0.144812 -0.763163 12 1 0 -1.241732 -2.383773 0.941559 13 1 0 -3.219253 -1.991697 -0.522654 14 1 0 -3.706875 0.248431 -1.411278 15 16 0 2.109178 -0.302200 -0.373891 16 8 0 1.966862 1.100224 -0.510254 17 8 0 1.808734 -1.429907 -1.168333 18 1 0 -0.289508 3.104607 0.269162 19 1 0 1.136964 0.208719 2.145566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345979 0.000000 3 C 2.484266 1.484389 0.000000 4 C 2.940377 2.487974 1.349304 0.000000 5 H 2.634365 2.185950 3.496484 4.659453 0.000000 6 H 1.082073 2.148873 2.777290 2.703412 3.716437 7 C 2.439662 1.470855 2.524586 3.782944 1.090571 8 C 3.777789 2.522329 1.471426 2.444775 3.922279 9 H 4.020827 3.485408 2.138017 1.080580 5.611635 10 C 4.214238 2.868988 2.466633 3.678429 3.440000 11 C 3.673957 2.466894 2.874718 4.223365 2.130806 12 H 4.656497 3.495445 2.187518 2.641672 5.012158 13 H 5.301739 3.957222 3.468041 4.576109 4.305491 14 H 4.571633 3.468110 3.961667 5.309547 2.494632 15 S 3.452136 3.374742 2.992577 2.669781 5.042128 16 O 2.602941 2.993162 3.248727 3.156338 4.366734 17 O 4.442949 3.989213 3.383001 3.305735 5.447571 18 H 1.081398 2.138773 3.484437 4.020986 2.430652 19 H 2.709025 2.780662 2.148214 1.080928 4.931216 6 7 8 9 10 6 H 0.000000 7 C 3.454342 0.000000 8 C 4.224478 2.831866 0.000000 9 H 3.728894 4.662103 2.698588 0.000000 10 C 4.921894 2.435442 1.347735 4.041586 0.000000 11 C 4.604849 1.347331 2.439658 4.877326 1.456933 12 H 4.929988 3.921837 1.090060 2.434807 2.130390 13 H 6.006098 3.392298 2.133780 4.761089 1.089614 14 H 5.563755 2.134426 3.395091 5.935540 2.183806 15 S 3.223941 4.419739 3.862362 3.100173 4.739676 16 O 2.397168 4.017971 4.383308 3.922338 5.064805 17 O 4.436745 4.719437 3.711170 3.451125 4.459474 18 H 1.800455 2.697693 4.660044 5.101181 4.871799 19 H 2.095699 4.227360 3.454060 1.801788 4.603377 11 12 13 14 15 11 C 0.000000 12 H 3.442377 0.000000 13 H 2.183432 2.491633 0.000000 14 H 1.088398 4.305958 2.458780 0.000000 15 S 4.983205 4.158359 5.591843 5.933451 0.000000 16 O 4.906088 4.953894 6.037874 5.807641 1.416206 17 O 4.923623 3.829733 5.100311 5.770424 1.411782 18 H 4.040321 5.610808 5.931500 4.760255 4.215868 19 H 4.926487 3.718715 5.562180 6.009617 2.748436 16 17 18 19 16 O 0.000000 17 O 2.619091 0.000000 18 H 3.117090 5.199119 0.000000 19 H 2.921795 3.757432 3.733883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437192 0.7539937 0.6509046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4374707760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000506 0.000252 0.000321 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) = -0.106975916811E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=8.84D-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 6 -0.000953111 0.000441658 0.000583934 2 6 -0.000659379 0.000255438 0.000371052 3 6 -0.000422321 0.000274868 0.000301575 4 6 -0.000669563 0.000515177 0.000699506 5 1 -0.000083361 0.000002901 0.000051763 6 1 -0.000069982 0.000041640 0.000028839 7 6 -0.000671827 0.000074281 0.000347946 8 6 -0.000012855 0.000072911 -0.000040807 9 1 -0.000054998 0.000053207 0.000077838 10 6 0.000119690 -0.000139067 -0.000278411 11 6 -0.000220269 -0.000112946 -0.000030076 12 1 0.000017385 0.000009491 -0.000012671 13 1 0.000045866 -0.000018481 -0.000049421 14 1 -0.000011396 -0.000022130 -0.000010849 15 16 0.001522088 -0.000780223 -0.001362133 16 8 0.002012627 -0.000361087 -0.000409647 17 8 0.000286089 -0.000391137 -0.000405779 18 1 -0.000113994 0.000031077 0.000091283 19 1 -0.000060689 0.000052422 0.000046058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012627 RMS 0.000495308 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.71986 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116878 2.129977 0.694552 2 6 0 -0.884584 1.057280 0.428515 3 6 0 -0.579236 -0.297140 0.954707 4 6 0 0.484580 -0.550121 1.744417 5 1 0 -2.261187 2.192234 -0.834633 6 1 0 0.766822 2.104127 1.318422 7 6 0 -2.058200 1.192929 -0.447966 8 6 0 -1.477998 -1.391467 0.554303 9 1 0 0.717540 -1.537190 2.117103 10 6 0 -2.544467 -1.184842 -0.243240 11 6 0 -2.841719 0.143333 -0.763475 12 1 0 -1.239004 -2.382803 0.939517 13 1 0 -3.213272 -1.995666 -0.530433 14 1 0 -3.709256 0.244998 -1.412858 15 16 0 2.116376 -0.306040 -0.380081 16 8 0 1.985842 1.096901 -0.513940 17 8 0 1.811423 -1.433475 -1.172280 18 1 0 -0.306574 3.111098 0.281415 19 1 0 1.128602 0.216734 2.151107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345669 0.000000 3 C 2.484422 1.484779 0.000000 4 C 2.940560 2.487960 1.348832 0.000000 5 H 2.634454 2.186024 3.496810 4.659534 0.000000 6 H 1.082038 2.148246 2.776733 2.702992 3.716483 7 C 2.439700 1.471052 2.524902 3.782922 1.090563 8 C 3.777948 2.522762 1.471615 2.444576 3.922429 9 H 4.020947 3.485599 2.137876 1.080495 5.611966 10 C 4.214341 2.869421 2.466825 3.678149 3.440151 11 C 3.673875 2.467087 2.874891 4.223112 2.130745 12 H 4.656647 3.495842 2.187582 2.641464 5.012329 13 H 5.301809 3.957632 3.468253 4.575878 4.305521 14 H 4.571598 3.468318 3.961856 5.309319 2.494590 15 S 3.475117 3.393852 3.008000 2.689949 5.060736 16 O 2.636120 3.021446 3.268011 3.172798 4.397710 17 O 4.461120 4.004354 3.395671 3.323845 5.463142 18 H 1.081326 2.138668 3.484788 4.021297 2.431128 19 H 2.708001 2.779705 2.147592 1.080846 4.930306 6 7 8 9 10 6 H 0.000000 7 C 3.454151 0.000000 8 C 4.224012 2.832010 0.000000 9 H 3.728205 4.662387 2.698883 0.000000 10 C 4.921457 2.435603 1.347637 4.041789 0.000000 11 C 4.604408 1.347256 2.439649 4.877521 1.457070 12 H 4.929447 3.921996 1.090071 2.435125 2.130320 13 H 6.005640 3.392363 2.133748 4.761400 1.089594 14 H 5.563409 2.134379 3.395033 5.935768 2.183845 15 S 3.242702 4.436057 3.869206 3.115831 4.744943 16 O 2.420344 4.045720 4.396738 3.933117 5.079698 17 O 4.450777 4.732505 3.715258 3.468051 4.460797 18 H 1.800431 2.698066 4.660450 5.101484 4.872220 19 H 2.094398 4.226564 3.454050 1.801771 4.603124 11 12 13 14 15 11 C 0.000000 12 H 3.442418 0.000000 13 H 2.183502 2.491659 0.000000 14 H 1.088418 4.305944 2.458709 0.000000 15 S 4.993159 4.160873 5.593085 5.942076 0.000000 16 O 4.927160 4.961906 6.049383 5.828202 1.415344 17 O 4.930028 3.829623 5.096625 5.775210 1.411271 18 H 4.040592 5.611192 5.931865 4.760602 4.240884 19 H 4.925813 3.719019 5.562126 6.008953 2.766930 16 17 18 19 16 O 0.000000 17 O 2.620426 0.000000 18 H 3.153530 5.220372 0.000000 19 H 2.934626 3.772842 3.732670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377204 0.7495967 0.6476674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0476638799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.109345028031E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-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=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-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 6 -0.000862855 0.000400631 0.000492621 2 6 -0.000613888 0.000236339 0.000331695 3 6 -0.000384336 0.000257354 0.000260790 4 6 -0.000586724 0.000477897 0.000592841 5 1 -0.000079668 0.000001236 0.000050137 6 1 -0.000064749 0.000039426 0.000025780 7 6 -0.000641680 0.000067546 0.000331832 8 6 0.000001567 0.000070538 -0.000051822 9 1 -0.000045954 0.000048503 0.000064581 10 6 0.000109959 -0.000124623 -0.000252215 11 6 -0.000223468 -0.000100874 -0.000003870 12 1 0.000018448 0.000009654 -0.000014056 13 1 0.000043381 -0.000015692 -0.000044548 14 1 -0.000013644 -0.000020106 -0.000006179 15 16 0.001397403 -0.000740648 -0.001159626 16 8 0.001844208 -0.000353201 -0.000341400 17 8 0.000259403 -0.000330977 -0.000394537 18 1 -0.000101621 0.000027680 0.000075845 19 1 -0.000055782 0.000049317 0.000042129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844208 RMS 0.000448317 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.98557 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129000 2.135362 0.701218 2 6 0 -0.892956 1.060848 0.433077 3 6 0 -0.584272 -0.293542 0.958345 4 6 0 0.476471 -0.543430 1.752453 5 1 0 -2.274592 2.193767 -0.826521 6 1 0 0.757109 2.109815 1.321624 7 6 0 -2.067168 1.194064 -0.443274 8 6 0 -1.477952 -1.390585 0.553421 9 1 0 0.710623 -1.529399 2.127071 10 6 0 -2.542928 -1.186665 -0.246663 11 6 0 -2.845162 0.141860 -0.763460 12 1 0 -1.235817 -2.381795 0.937026 13 1 0 -3.207168 -1.999671 -0.538180 14 1 0 -3.712224 0.241565 -1.413812 15 16 0 2.123665 -0.310080 -0.385882 16 8 0 2.005032 1.093371 -0.517312 17 8 0 1.814113 -1.436804 -1.176494 18 1 0 -0.323425 3.117413 0.292685 19 1 0 1.120077 0.224972 2.156688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345403 0.000000 3 C 2.484545 1.485115 0.000000 4 C 2.940684 2.487929 1.348417 0.000000 5 H 2.634570 2.186095 3.497089 4.659582 0.000000 6 H 1.082010 2.147687 2.776220 2.702606 3.716555 7 C 2.439754 1.471228 2.525171 3.782883 1.090555 8 C 3.778071 2.523138 1.471778 2.444406 3.922557 9 H 4.021007 3.485751 2.137759 1.080417 5.612234 10 C 4.214426 2.869803 2.466991 3.677905 3.440284 11 C 3.673808 2.467255 2.875032 4.222877 2.130692 12 H 4.656754 3.496185 2.187639 2.641295 5.012476 13 H 5.301861 3.957991 3.468436 4.575679 4.305550 14 H 4.571576 3.468500 3.962014 5.309107 2.494551 15 S 3.498067 3.413230 3.023267 2.709276 5.080165 16 O 2.669205 3.050021 3.287185 3.188644 4.429634 17 O 4.479047 4.019602 3.408348 3.341576 5.479145 18 H 1.081260 2.138583 3.485077 4.021509 2.431624 19 H 2.707061 2.778818 2.147019 1.080776 4.929449 6 7 8 9 10 6 H 0.000000 7 C 3.453984 0.000000 8 C 4.223557 2.832134 0.000000 9 H 3.727571 4.662622 2.699167 0.000000 10 C 4.921031 2.435749 1.347550 4.041989 0.000000 11 C 4.603996 1.347192 2.439636 4.877692 1.457190 12 H 4.928917 3.922134 1.090082 2.435450 2.130257 13 H 6.005184 3.392425 2.133722 4.761702 1.089576 14 H 5.563084 2.134340 3.394981 5.935970 2.183880 15 S 3.261739 4.452957 3.875749 3.130233 4.750250 16 O 2.443799 4.074118 4.409953 3.942991 5.094679 17 O 4.465014 4.745884 3.719198 3.484222 4.462170 18 H 1.800423 2.698435 4.660790 5.101675 4.872594 19 H 2.093254 4.225811 3.454019 1.801762 4.602871 11 12 13 14 15 11 C 0.000000 12 H 3.442452 0.000000 13 H 2.183565 2.491681 0.000000 14 H 1.088437 4.305932 2.458649 0.000000 15 S 5.003604 4.162717 5.594256 5.951349 0.000000 16 O 4.948772 4.969405 6.060890 5.849470 1.414575 17 O 4.936762 3.829106 5.092890 5.780454 1.410814 18 H 4.040856 5.611499 5.932189 4.760944 4.265725 19 H 4.925169 3.719281 5.562050 6.008318 2.785342 16 17 18 19 16 O 0.000000 17 O 2.621594 0.000000 18 H 3.189758 5.241035 0.000000 19 H 2.947463 3.788573 3.731544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321098 0.7452035 0.6443699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6630376167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -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) = -0.111491938171E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 6 -0.000782597 0.000364507 0.000414238 2 6 -0.000568787 0.000218218 0.000293513 3 6 -0.000346775 0.000239582 0.000221452 4 6 -0.000513937 0.000442131 0.000500492 5 1 -0.000075598 -0.000000410 0.000048037 6 1 -0.000059848 0.000037245 0.000022569 7 6 -0.000609689 0.000060913 0.000313717 8 6 0.000015393 0.000067454 -0.000062883 9 1 -0.000038279 0.000044247 0.000053326 10 6 0.000098415 -0.000110495 -0.000225856 11 6 -0.000226278 -0.000090045 0.000020291 12 1 0.000019420 0.000009843 -0.000015560 13 1 0.000040459 -0.000013057 -0.000039679 14 1 -0.000015711 -0.000018283 -0.000001880 15 16 0.001280948 -0.000699721 -0.000983032 16 8 0.001689814 -0.000344238 -0.000280306 17 8 0.000235364 -0.000278642 -0.000379901 18 1 -0.000091082 0.000024660 0.000063235 19 1 -0.000051233 0.000046091 0.000038229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689814 RMS 0.000406018 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.25129 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141123 2.140787 0.707395 2 6 0 -0.901500 1.064461 0.437507 3 6 0 -0.589267 -0.289840 0.961727 4 6 0 0.468660 -0.536612 1.759936 5 1 0 -2.288613 2.195294 -0.818055 6 1 0 0.747179 2.115784 1.324639 7 6 0 -2.076525 1.195213 -0.438387 8 6 0 -1.477688 -1.389660 0.552278 9 1 0 0.704268 -1.521548 2.136146 10 6 0 -2.541421 -1.188461 -0.250019 11 6 0 -2.849001 0.140399 -0.763082 12 1 0 -1.232130 -2.380760 0.934017 13 1 0 -3.201017 -2.003682 -0.545804 14 1 0 -3.715828 0.238145 -1.414075 15 16 0 2.131029 -0.314306 -0.391292 16 8 0 2.024419 1.089640 -0.520341 17 8 0 1.816807 -1.439897 -1.180949 18 1 0 -0.340130 3.123593 0.303064 19 1 0 1.111422 0.233412 2.162267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345173 0.000000 3 C 2.484645 1.485404 0.000000 4 C 2.940772 2.487888 1.348051 0.000000 5 H 2.634708 2.186162 3.497327 4.659603 0.000000 6 H 1.081987 2.147190 2.775755 2.702269 3.716651 7 C 2.439818 1.471385 2.525399 3.782831 1.090546 8 C 3.778164 2.523465 1.471919 2.444258 3.922666 9 H 4.021034 3.485873 2.137662 1.080345 5.612447 10 C 4.214495 2.870138 2.467135 3.677691 3.440404 11 C 3.673752 2.467401 2.875147 4.222657 2.130645 12 H 4.656827 3.496482 2.187690 2.641156 5.012602 13 H 5.301894 3.958306 3.468594 4.575506 4.305578 14 H 4.571565 3.468660 3.962145 5.308911 2.494517 15 S 3.520975 3.432803 3.038300 2.727760 5.100339 16 O 2.702188 3.078816 3.306183 3.203865 4.462438 17 O 4.496735 4.034897 3.420947 3.358902 5.495523 18 H 1.081201 2.138512 3.485316 4.021656 2.432125 19 H 2.706215 2.778001 2.146492 1.080717 4.928644 6 7 8 9 10 6 H 0.000000 7 C 3.453841 0.000000 8 C 4.223116 2.832242 0.000000 9 H 3.727005 4.662813 2.699438 0.000000 10 C 4.920617 2.435881 1.347475 4.042181 0.000000 11 C 4.603611 1.347137 2.439621 4.877839 1.457296 12 H 4.928403 3.922254 1.090093 2.435774 2.130201 13 H 6.004732 3.392485 2.133698 4.761991 1.089560 14 H 5.562780 2.134306 3.394932 5.936147 2.183911 15 S 3.280975 4.470390 3.881952 3.143409 4.755617 16 O 2.467441 4.103122 4.422917 3.951965 5.109767 17 O 4.479390 4.759542 3.722942 3.499646 4.463630 18 H 1.800427 2.698790 4.661072 5.101793 4.872924 19 H 2.092275 4.225100 3.453971 1.801761 4.602619 11 12 13 14 15 11 C 0.000000 12 H 3.442479 0.000000 13 H 2.183623 2.491701 0.000000 14 H 1.088456 4.305921 2.458600 0.000000 15 S 5.014548 4.163834 5.595407 5.961295 0.000000 16 O 4.970936 4.976338 6.072435 5.871478 1.413889 17 O 4.943856 3.828096 5.089186 5.786210 1.410408 18 H 4.041107 5.611743 5.932470 4.761273 4.290443 19 H 4.924557 3.719506 5.561957 6.007711 2.803615 16 17 18 19 16 O 0.000000 17 O 2.622606 0.000000 18 H 3.225842 5.261189 0.000000 19 H 2.960249 3.804552 3.730520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269000 0.7408212 0.6410161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2841246092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000516 0.000267 0.000276 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) = -0.113439287727E-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 6 -0.000710723 0.000332197 0.000347021 2 6 -0.000525081 0.000201118 0.000257460 3 6 -0.000310787 0.000222038 0.000184667 4 6 -0.000450198 0.000408314 0.000420807 5 1 -0.000071323 -0.000001967 0.000045684 6 1 -0.000055242 0.000035067 0.000019335 7 6 -0.000576881 0.000054622 0.000294827 8 6 0.000027919 0.000064010 -0.000073160 9 1 -0.000031794 0.000040440 0.000043809 10 6 0.000085981 -0.000097024 -0.000200422 11 6 -0.000228298 -0.000080565 0.000041835 12 1 0.000020203 0.000010114 -0.000017046 13 1 0.000037286 -0.000010637 -0.000035015 14 1 -0.000017509 -0.000016674 0.000001986 15 16 0.001173006 -0.000657942 -0.000830935 16 8 0.001548507 -0.000334315 -0.000225693 17 8 0.000213980 -0.000233556 -0.000362504 18 1 -0.000081985 0.000021932 0.000052920 19 1 -0.000047061 0.000042827 0.000034423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548507 RMS 0.000368078 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209286 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.51700 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153242 2.146249 0.713088 2 6 0 -0.910180 1.068110 0.441771 3 6 0 -0.594186 -0.286049 0.964813 4 6 0 0.461143 -0.529685 1.766869 5 1 0 -2.303199 2.196799 -0.809288 6 1 0 0.737083 2.122008 1.327408 7 6 0 -2.086248 1.196369 -0.433330 8 6 0 -1.477196 -1.388698 0.550848 9 1 0 0.698455 -1.513649 2.144359 10 6 0 -2.539977 -1.190221 -0.253274 11 6 0 -2.853255 0.138958 -0.762316 12 1 0 -1.227919 -2.379704 0.930441 13 1 0 -3.194884 -2.007672 -0.553236 14 1 0 -3.720107 0.234746 -1.413597 15 16 0 2.138455 -0.318701 -0.396318 16 8 0 2.043984 1.085713 -0.523001 17 8 0 1.819505 -1.442761 -1.185614 18 1 0 -0.356734 3.129663 0.312632 19 1 0 1.102666 0.242033 2.167799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344973 0.000000 3 C 2.484728 1.485656 0.000000 4 C 2.940841 2.487842 1.347728 0.000000 5 H 2.634862 2.186227 3.497527 4.659601 0.000000 6 H 1.081968 2.146748 2.775336 2.701988 3.716770 7 C 2.439889 1.471526 2.525593 3.782769 1.090537 8 C 3.778230 2.523749 1.472042 2.444129 3.922759 9 H 4.021043 3.485971 2.137581 1.080279 5.612609 10 C 4.214545 2.870433 2.467258 3.677500 3.440511 11 C 3.673704 2.467527 2.875239 4.222451 2.130605 12 H 4.656869 3.496739 2.187736 2.641044 5.012710 13 H 5.301908 3.958579 3.468730 4.575354 4.305605 14 H 4.571560 3.468800 3.962252 5.308725 2.494488 15 S 3.543816 3.452508 3.053043 2.745409 5.121188 16 O 2.735042 3.107761 3.324946 3.218447 4.496051 17 O 4.514178 4.050190 3.433398 3.375799 5.512233 18 H 1.081146 2.138452 3.485515 4.021760 2.432625 19 H 2.705463 2.777252 2.146009 1.080669 4.927888 6 7 8 9 10 6 H 0.000000 7 C 3.453723 0.000000 8 C 4.222692 2.832335 0.000000 9 H 3.726514 4.662966 2.699694 0.000000 10 C 4.920217 2.436002 1.347408 4.042362 0.000000 11 C 4.603255 1.347089 2.439605 4.877963 1.457390 12 H 4.927903 3.922359 1.090103 2.436096 2.130152 13 H 6.004285 3.392541 2.133678 4.762265 1.089544 14 H 5.562500 2.134277 3.394888 5.936298 2.183939 15 S 3.300323 4.488309 3.887795 3.155399 4.761064 16 O 2.491166 4.132687 4.435603 3.960044 5.124971 17 O 4.493829 4.773452 3.726454 3.514328 4.465212 18 H 1.800438 2.699129 4.661305 5.101862 4.873212 19 H 2.091462 4.224430 3.453911 1.801764 4.602368 11 12 13 14 15 11 C 0.000000 12 H 3.442500 0.000000 13 H 2.183677 2.491718 0.000000 14 H 1.088473 4.305911 2.458560 0.000000 15 S 5.025990 4.164193 5.596584 5.971926 0.000000 16 O 4.993653 4.982666 6.084052 5.894239 1.413277 17 O 4.951333 3.826532 5.085580 5.792521 1.410046 18 H 4.041342 5.611931 5.932708 4.761584 4.315065 19 H 4.923974 3.719702 5.561847 6.007129 2.821698 16 17 18 19 16 O 0.000000 17 O 2.623477 0.000000 18 H 3.261819 5.280892 0.000000 19 H 2.972925 3.820703 3.729598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221010 0.7364561 0.6376103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9114260146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000520 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) = -0.115207685492E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 6 -0.000645803 0.000302911 0.000289196 2 6 -0.000483431 0.000185043 0.000224154 3 6 -0.000277149 0.000205057 0.000151172 4 6 -0.000394466 0.000376544 0.000352204 5 1 -0.000066985 -0.000003400 0.000043268 6 1 -0.000050882 0.000032874 0.000016117 7 6 -0.000544089 0.000048811 0.000276122 8 6 0.000038607 0.000060466 -0.000082073 9 1 -0.000026330 0.000037044 0.000035776 10 6 0.000073442 -0.000084424 -0.000176660 11 6 -0.000229180 -0.000072415 0.000060447 12 1 0.000020716 0.000010498 -0.000018398 13 1 0.000034036 -0.000008454 -0.000030700 14 1 -0.000018962 -0.000015278 0.000005378 15 16 0.001073594 -0.000615809 -0.000701074 16 8 0.001419019 -0.000323592 -0.000177029 17 8 0.000195118 -0.000194888 -0.000343074 18 1 -0.000074007 0.000019437 0.000044422 19 1 -0.000043246 0.000039574 0.000030753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419019 RMS 0.000334081 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622626 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.78271 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165345 2.151742 0.718296 2 6 0 -0.918966 1.071785 0.445842 3 6 0 -0.599005 -0.282187 0.967575 4 6 0 0.453917 -0.522666 1.773258 5 1 0 -2.318309 2.198268 -0.800249 6 1 0 0.726879 2.128452 1.329863 7 6 0 -2.096315 1.197524 -0.428117 8 6 0 -1.476473 -1.387702 0.549115 9 1 0 0.693162 -1.505713 2.151743 10 6 0 -2.538621 -1.191936 -0.256407 11 6 0 -2.857935 0.137540 -0.761146 12 1 0 -1.223178 -2.378631 0.926271 13 1 0 -3.188825 -2.011620 -0.560429 14 1 0 -3.725080 0.231374 -1.412348 15 16 0 2.145931 -0.323245 -0.400974 16 8 0 2.063703 1.081602 -0.525264 17 8 0 1.822213 -1.445405 -1.190460 18 1 0 -0.373259 3.135637 0.321446 19 1 0 1.093842 0.250810 2.173245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344798 0.000000 3 C 2.484796 1.485874 0.000000 4 C 2.940899 2.487793 1.347442 0.000000 5 H 2.635032 2.186290 3.497694 4.659576 0.000000 6 H 1.081953 2.146356 2.774960 2.701765 3.716910 7 C 2.439967 1.471654 2.525755 3.782696 1.090528 8 C 3.778273 2.523996 1.472149 2.444017 3.922837 9 H 4.021043 3.486051 2.137514 1.080218 5.612725 10 C 4.214578 2.870692 2.467364 3.677328 3.440608 11 C 3.673662 2.467637 2.875310 4.222254 2.130569 12 H 4.656882 3.496960 2.187779 2.640955 5.012802 13 H 5.301901 3.958816 3.468847 4.575221 4.305632 14 H 4.571561 3.468924 3.962338 5.308547 2.494462 15 S 3.566557 3.472291 3.067456 2.762239 5.142654 16 O 2.767724 3.136791 3.343427 3.232381 4.530406 17 O 4.531358 4.065439 3.445647 3.392242 5.529243 18 H 1.081095 2.138400 3.485680 4.021835 2.433121 19 H 2.704805 2.776566 2.145567 1.080629 4.927172 6 7 8 9 10 6 H 0.000000 7 C 3.453628 0.000000 8 C 4.222282 2.832416 0.000000 9 H 3.726094 4.663084 2.699937 0.000000 10 C 4.919830 2.436112 1.347349 4.042532 0.000000 11 C 4.602927 1.347049 2.439587 4.878062 1.457474 12 H 4.927414 3.922451 1.090113 2.436417 2.130108 13 H 6.003844 3.392594 2.133661 4.762524 1.089530 14 H 5.562245 2.134252 3.394846 5.936420 2.183964 15 S 3.319688 4.506676 3.893270 3.166249 4.766608 16 O 2.514854 4.162766 4.447988 3.967235 5.140297 17 O 4.508241 4.787599 3.729716 3.528274 4.466942 18 H 1.800454 2.699453 4.661492 5.101899 4.873458 19 H 2.090811 4.223796 3.453844 1.801772 4.602120 11 12 13 14 15 11 C 0.000000 12 H 3.442517 0.000000 13 H 2.183727 2.491734 0.000000 14 H 1.088490 4.305901 2.458528 0.000000 15 S 5.037928 4.163783 5.597826 5.983248 0.000000 16 O 5.016912 4.988362 6.095762 5.917754 1.412730 17 O 4.959214 3.824378 5.082129 5.799421 1.409725 18 H 4.041559 5.612070 5.932906 4.761878 4.339595 19 H 4.923415 3.719877 5.561726 6.006568 2.839549 16 17 18 19 16 O 0.000000 17 O 2.624227 0.000000 18 H 3.297690 5.300179 0.000000 19 H 2.985431 3.836950 3.728776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177201 0.7321132 0.6341574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5453960969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000524 0.000275 0.000247 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) = -0.116815516906E-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=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-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 6 -0.000586604 0.000276076 0.000239094 2 6 -0.000444222 0.000169949 0.000193908 3 6 -0.000246337 0.000188820 0.000121336 4 6 -0.000345750 0.000346757 0.000293244 5 1 -0.000062687 -0.000004708 0.000040924 6 1 -0.000046730 0.000030666 0.000012929 7 6 -0.000511932 0.000043537 0.000258270 8 6 0.000047149 0.000057000 -0.000089286 9 1 -0.000021735 0.000034009 0.000029004 10 6 0.000061384 -0.000072797 -0.000155015 11 6 -0.000228690 -0.000065480 0.000076037 12 1 0.000020913 0.000011003 -0.000019552 13 1 0.000030838 -0.000006500 -0.000026804 14 1 -0.000020022 -0.000014080 0.000008294 15 16 0.000982531 -0.000573800 -0.000590815 16 8 0.001299994 -0.000312230 -0.000133839 17 8 0.000178560 -0.000161731 -0.000322345 18 1 -0.000066905 0.000017139 0.000037354 19 1 -0.000039756 0.000036369 0.000027262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299994 RMS 0.000303582 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142242 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.04843 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177410 2.157253 0.723009 2 6 0 -0.927833 1.075477 0.449701 3 6 0 -0.603707 -0.278266 0.969996 4 6 0 0.446976 -0.515573 1.779108 5 1 0 -2.333909 2.199694 -0.790951 6 1 0 0.716637 2.135077 1.331929 7 6 0 -2.106710 1.198674 -0.422754 8 6 0 -1.475525 -1.386675 0.547074 9 1 0 0.688364 -1.497751 2.158329 10 6 0 -2.537373 -1.193602 -0.259405 11 6 0 -2.863044 0.136147 -0.759563 12 1 0 -1.217918 -2.377539 0.921496 13 1 0 -3.182879 -2.015512 -0.567357 14 1 0 -3.730758 0.228033 -1.410311 15 16 0 2.153452 -0.327921 -0.405274 16 8 0 2.083547 1.077318 -0.527106 17 8 0 1.824936 -1.447834 -1.195457 18 1 0 -0.389708 3.141521 0.329545 19 1 0 1.084976 0.259720 2.178565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344646 0.000000 3 C 2.484852 1.486063 0.000000 4 C 2.940953 2.487743 1.347187 0.000000 5 H 2.635217 2.186351 3.497831 4.659528 0.000000 6 H 1.081940 2.146010 2.774622 2.701597 3.717072 7 C 2.440051 1.471770 2.525890 3.782612 1.090518 8 C 3.778291 2.524210 1.472243 2.443918 3.922904 9 H 4.021041 3.486116 2.137459 1.080163 5.612797 10 C 4.214593 2.870917 2.467454 3.677173 3.440697 11 C 3.673625 2.467732 2.875363 4.222064 2.130538 12 H 4.656866 3.497150 2.187819 2.640888 5.012881 13 H 5.301873 3.959021 3.468948 4.575102 4.305659 14 H 4.571568 3.469034 3.962404 5.308372 2.494442 15 S 3.589154 3.492109 3.081519 2.778273 5.164687 16 O 2.800173 3.165843 3.361586 3.245657 4.565442 17 O 4.548248 4.080610 3.457656 3.408214 5.546538 18 H 1.081049 2.138354 3.485817 4.021892 2.433613 19 H 2.704236 2.775938 2.145162 1.080597 4.926490 6 7 8 9 10 6 H 0.000000 7 C 3.453556 0.000000 8 C 4.221883 2.832488 0.000000 9 H 3.725745 4.663169 2.700167 0.000000 10 C 4.919453 2.436213 1.347296 4.042688 0.000000 11 C 4.602626 1.347013 2.439568 4.878137 1.457549 12 H 4.926932 3.922532 1.090122 2.436739 2.130070 13 H 6.003406 3.392644 2.133647 4.762768 1.089517 14 H 5.562015 2.134232 3.394807 5.936512 2.183987 15 S 3.338962 4.525459 3.898384 3.176011 4.772266 16 O 2.538367 4.193312 4.460057 3.973547 5.155738 17 O 4.522528 4.801970 3.732719 3.541492 4.468844 18 H 1.800473 2.699761 4.661639 5.101916 4.873666 19 H 2.090318 4.223193 3.453773 1.801782 4.601876 11 12 13 14 15 11 C 0.000000 12 H 3.442530 0.000000 13 H 2.183774 2.491750 0.000000 14 H 1.088506 4.305891 2.458503 0.000000 15 S 5.050357 4.162618 5.599166 5.995257 0.000000 16 O 5.040694 4.993411 6.107573 5.942009 1.412242 17 O 4.967510 3.821623 5.078875 5.806930 1.409439 18 H 4.041760 5.612162 5.933062 4.762157 4.364018 19 H 4.922878 3.720038 5.561596 6.006025 2.857129 16 17 18 19 16 O 0.000000 17 O 2.624875 0.000000 18 H 3.333432 5.319066 0.000000 19 H 2.997710 3.853220 3.728048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137626 0.7277963 0.6306625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1864330252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.118278953775E-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=2.02D-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 6 -0.000532129 0.000251280 0.000195287 2 6 -0.000407610 0.000155779 0.000166771 3 6 -0.000218519 0.000173423 0.000095227 4 6 -0.000303180 0.000318829 0.000242694 5 1 -0.000058492 -0.000005906 0.000038745 6 1 -0.000042759 0.000028449 0.000009775 7 6 -0.000480820 0.000038793 0.000241671 8 6 0.000053453 0.000053698 -0.000094726 9 1 -0.000017883 0.000031280 0.000023294 10 6 0.000050170 -0.000062165 -0.000135637 11 6 -0.000226730 -0.000059600 0.000088708 12 1 0.000020783 0.000011623 -0.000020475 13 1 0.000027787 -0.000004756 -0.000023352 14 1 -0.000020684 -0.000013059 0.000010766 15 16 0.000899442 -0.000532361 -0.000497470 16 8 0.001190144 -0.000300334 -0.000095665 17 8 0.000164073 -0.000133216 -0.000300974 18 1 -0.000060482 0.000015011 0.000031399 19 1 -0.000036565 0.000033231 0.000023962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190144 RMS 0.000276153 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785406 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.31414 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189404 2.162766 0.727207 2 6 0 -0.936759 1.079175 0.453337 3 6 0 -0.608285 -0.274300 0.972070 4 6 0 0.440312 -0.508425 1.784430 5 1 0 -2.349981 2.201073 -0.781388 6 1 0 0.706434 2.141836 1.333515 7 6 0 -2.117422 1.199814 -0.417237 8 6 0 -1.474364 -1.385616 0.544724 9 1 0 0.684037 -1.489776 2.164150 10 6 0 -2.536248 -1.195214 -0.262265 11 6 0 -2.868582 0.134780 -0.757564 12 1 0 -1.212160 -2.376424 0.916119 13 1 0 -3.177076 -2.019334 -0.574011 14 1 0 -3.737140 0.224725 -1.407482 15 16 0 2.161013 -0.332707 -0.409238 16 8 0 2.103482 1.072873 -0.528502 17 8 0 1.827683 -1.450057 -1.200577 18 1 0 -0.406063 3.147313 0.336950 19 1 0 1.076096 0.268736 2.183724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344513 0.000000 3 C 2.484896 1.486229 0.000000 4 C 2.941007 2.487692 1.346959 0.000000 5 H 2.635416 2.186411 3.497941 4.659457 0.000000 6 H 1.081930 2.145704 2.774318 2.701486 3.717256 7 C 2.440140 1.471876 2.526002 3.782516 1.090508 8 C 3.778285 2.524394 1.472325 2.443833 3.922960 9 H 4.021041 3.486169 2.137412 1.080111 5.612827 10 C 4.214589 2.871114 2.467530 3.677030 3.440777 11 C 3.673591 2.467813 2.875400 4.221875 2.130513 12 H 4.656819 3.497310 2.187858 2.640843 5.012948 13 H 5.301822 3.959194 3.469034 4.574996 4.305685 14 H 4.571579 3.469131 3.962453 5.308194 2.494426 15 S 3.611558 3.511929 3.095228 2.793540 5.187254 16 O 2.832313 3.194858 3.379389 3.258265 4.601100 17 O 4.564809 4.095679 3.469400 3.423702 5.564112 18 H 1.081007 2.138312 3.485930 4.021936 2.434104 19 H 2.703753 2.775363 2.144792 1.080571 4.925832 6 7 8 9 10 6 H 0.000000 7 C 3.453506 0.000000 8 C 4.221492 2.832551 0.000000 9 H 3.725462 4.663221 2.700386 0.000000 10 C 4.919085 2.436307 1.347250 4.042832 0.000000 11 C 4.602350 1.346983 2.439550 4.878186 1.457618 12 H 4.926449 3.922604 1.090131 2.437066 2.130036 13 H 6.002969 3.392692 2.133634 4.762998 1.089505 14 H 5.561810 2.134215 3.394770 5.936571 2.184008 15 S 3.358029 4.544634 3.903156 3.184744 4.778052 16 O 2.561549 4.224278 4.471797 3.978992 5.171286 17 O 4.536576 4.816565 3.735471 3.553997 4.470936 18 H 1.800493 2.700055 4.661747 5.101919 4.873837 19 H 2.089979 4.222613 3.453700 1.801793 4.601634 11 12 13 14 15 11 C 0.000000 12 H 3.442542 0.000000 13 H 2.183819 2.491766 0.000000 14 H 1.088521 4.305882 2.458484 0.000000 15 S 5.063270 4.160727 5.600630 6.007948 0.000000 16 O 5.064970 4.997806 6.119486 5.966979 1.411804 17 O 4.976231 3.818273 5.075852 5.815063 1.409183 18 H 4.041945 5.612210 5.933178 4.762420 4.388305 19 H 4.922358 3.720189 5.561460 6.005493 2.874409 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 3.368995 5.337549 0.000000 19 H 3.009706 3.869447 3.727409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102322 0.7235082 0.6271307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8348781925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -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) = -0.119612107114E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.99D-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 6 -0.000481608 0.000228220 0.000156602 2 6 -0.000373576 0.000142452 0.000142588 3 6 -0.000193671 0.000158875 0.000072694 4 6 -0.000265995 0.000292617 0.000199453 5 1 -0.000054440 -0.000007022 0.000036778 6 1 -0.000038953 0.000026241 0.000006645 7 6 -0.000450986 0.000034548 0.000226508 8 6 0.000057599 0.000050593 -0.000098492 9 1 -0.000014668 0.000028814 0.000018492 10 6 0.000039984 -0.000052482 -0.000118504 11 6 -0.000223375 -0.000054603 0.000098750 12 1 0.000020341 0.000012333 -0.000021161 13 1 0.000024935 -0.000003193 -0.000020332 14 1 -0.000020958 -0.000012192 0.000012838 15 16 0.000823838 -0.000491881 -0.000418492 16 8 0.001088346 -0.000287998 -0.000062050 17 8 0.000151431 -0.000108544 -0.000279515 18 1 -0.000054603 0.000013038 0.000026313 19 1 -0.000033641 0.000030184 0.000020887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088346 RMS 0.000251399 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008568369 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.57985 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201288 2.168261 0.730862 2 6 0 -0.945726 1.082872 0.456742 3 6 0 -0.612734 -0.270300 0.973795 4 6 0 0.433914 -0.501240 1.789236 5 1 0 -2.366510 2.202407 -0.771535 6 1 0 0.696357 2.148684 1.334521 7 6 0 -2.128444 1.200945 -0.411555 8 6 0 -1.473007 -1.384527 0.542070 9 1 0 0.680149 -1.481802 2.169239 10 6 0 -2.535258 -1.196769 -0.264986 11 6 0 -2.874549 0.133441 -0.755145 12 1 0 -1.205937 -2.375281 0.910150 13 1 0 -3.171439 -2.023077 -0.580397 14 1 0 -3.744223 0.221452 -1.403859 15 16 0 2.168616 -0.337585 -0.412882 16 8 0 2.123473 1.068281 -0.529430 17 8 0 1.830464 -1.452074 -1.205798 18 1 0 -0.422298 3.153005 0.343662 19 1 0 1.067222 0.277828 2.188693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344395 0.000000 3 C 2.484931 1.486373 0.000000 4 C 2.941066 2.487641 1.346755 0.000000 5 H 2.635630 2.186470 3.498027 4.659359 0.000000 6 H 1.081922 2.145435 2.774046 2.701433 3.717461 7 C 2.440235 1.471972 2.526091 3.782406 1.090498 8 C 3.778254 2.524552 1.472398 2.443761 3.923009 9 H 4.021047 3.486211 2.137374 1.080063 5.612814 10 C 4.214564 2.871283 2.467594 3.676897 3.440852 11 C 3.673558 2.467883 2.875421 4.221685 2.130491 12 H 4.656741 3.497443 2.187895 2.640821 5.013005 13 H 5.301745 3.959340 3.469108 4.574901 4.305712 14 H 4.571595 3.469216 3.962484 5.308010 2.494415 15 S 3.633712 3.531724 3.108587 2.808078 5.210332 16 O 2.864054 3.223776 3.396810 3.270201 4.637327 17 O 4.580993 4.110623 3.480867 3.438702 5.581972 18 H 1.080967 2.138273 3.486022 4.021975 2.434597 19 H 2.703355 2.774835 2.144452 1.080551 4.925188 6 7 8 9 10 6 H 0.000000 7 C 3.453476 0.000000 8 C 4.221101 2.832607 0.000000 9 H 3.725244 4.663242 2.700596 0.000000 10 C 4.918721 2.436393 1.347209 4.042962 0.000000 11 C 4.602095 1.346956 2.439531 4.878208 1.457680 12 H 4.925959 3.922667 1.090139 2.437402 2.130007 13 H 6.002528 3.392737 2.133624 4.763214 1.089493 14 H 5.561627 2.134201 3.394736 5.936596 2.184028 15 S 3.376758 4.564187 3.907613 3.192509 4.783985 16 O 2.584230 4.255619 4.483196 3.983581 5.186922 17 O 4.550262 4.831385 3.737984 3.565808 4.473236 18 H 1.800514 2.700338 4.661818 5.101917 4.873970 19 H 2.089797 4.222052 3.453629 1.801805 4.601396 11 12 13 14 15 11 C 0.000000 12 H 3.442551 0.000000 13 H 2.183861 2.491782 0.000000 14 H 1.088535 4.305875 2.458471 0.000000 15 S 5.076665 4.158152 5.602244 6.021314 0.000000 16 O 5.089705 5.001548 6.131491 5.992629 1.411411 17 O 4.985388 3.814351 5.073086 5.823835 1.408954 18 H 4.042113 5.612214 5.933252 4.762669 4.412416 19 H 4.921848 3.720338 5.561319 6.004965 2.891365 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 3.404308 5.355606 0.000000 19 H 3.021369 3.885572 3.726855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071323 0.7192503 0.6235668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4910256702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -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) = -0.120827275012E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.81D-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 6 -0.000434447 0.000206663 0.000122091 2 6 -0.000342010 0.000129909 0.000121071 3 6 -0.000171632 0.000145163 0.000053447 4 6 -0.000233556 0.000267989 0.000162578 5 1 -0.000050534 -0.000008091 0.000035042 6 1 -0.000035323 0.000024053 0.000003546 7 6 -0.000422521 0.000030756 0.000212818 8 6 0.000059794 0.000047661 -0.000100794 9 1 -0.000012001 0.000026571 0.000014463 10 6 0.000030849 -0.000043676 -0.000103459 11 6 -0.000218793 -0.000050324 0.000106529 12 1 0.000019627 0.000013108 -0.000021637 13 1 0.000022299 -0.000001782 -0.000017709 14 1 -0.000020888 -0.000011457 0.000014575 15 16 0.000755126 -0.000452695 -0.000351618 16 8 0.000993697 -0.000275275 -0.000032534 17 8 0.000140439 -0.000087030 -0.000258376 18 1 -0.000049164 0.000011208 0.000021915 19 1 -0.000030961 0.000027249 0.000018053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993697 RMS 0.000228982 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516733 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.84557 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213018 2.173715 0.733933 2 6 0 -0.954716 1.086557 0.459909 3 6 0 -0.617058 -0.266279 0.975175 4 6 0 0.427766 -0.494037 1.793541 5 1 0 -2.383492 2.203696 -0.761362 6 1 0 0.686502 2.155569 1.334831 7 6 0 -2.139772 1.202065 -0.405693 8 6 0 -1.471473 -1.383406 0.539117 9 1 0 0.676668 -1.473842 2.173631 10 6 0 -2.534416 -1.198264 -0.267571 11 6 0 -2.880943 0.132132 -0.752303 12 1 0 -1.199281 -2.374106 0.903597 13 1 0 -3.165987 -2.026732 -0.586525 14 1 0 -3.752003 0.218219 -1.399436 15 16 0 2.176265 -0.342536 -0.416222 16 8 0 2.143480 1.063554 -0.529865 17 8 0 1.833290 -1.453888 -1.211101 18 1 0 -0.438370 3.158582 0.349665 19 1 0 1.058371 0.286969 2.193450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344291 0.000000 3 C 2.484958 1.486498 0.000000 4 C 2.941134 2.487591 1.346571 0.000000 5 H 2.635861 2.186527 3.498089 4.659234 0.000000 6 H 1.081917 2.145198 2.773800 2.701438 3.717688 7 C 2.440334 1.472062 2.526161 3.782280 1.090488 8 C 3.778197 2.524684 1.472462 2.443700 3.923051 9 H 4.021062 3.486245 2.137342 1.080018 5.612757 10 C 4.214516 2.871426 2.467646 3.676771 3.440922 11 C 3.673525 2.467941 2.875428 4.221489 2.130474 12 H 4.656627 3.497550 2.187931 2.640823 5.013055 13 H 5.301640 3.959458 3.469170 4.574815 4.305739 14 H 4.571613 3.469292 3.962499 5.307813 2.494410 15 S 3.655551 3.551473 3.121611 2.821924 5.233909 16 O 2.895293 3.252538 3.413820 3.281460 4.674076 17 O 4.596742 4.125423 3.492051 3.453215 5.600128 18 H 1.080931 2.138237 3.486096 4.022014 2.435095 19 H 2.703041 2.774351 2.144140 1.080536 4.924548 6 7 8 9 10 6 H 0.000000 7 C 3.453464 0.000000 8 C 4.220706 2.832658 0.000000 9 H 3.725091 4.663231 2.700800 0.000000 10 C 4.918354 2.436473 1.347172 4.043077 0.000000 11 C 4.601857 1.346934 2.439514 4.878200 1.457737 12 H 4.925454 3.922724 1.090147 2.437754 2.129983 13 H 6.002076 3.392779 2.133616 4.763417 1.089482 14 H 5.561463 2.134190 3.394703 5.936582 2.184046 15 S 3.395012 4.584112 3.911787 3.199372 4.790082 16 O 2.606218 4.287289 4.494244 3.987331 5.202627 17 O 4.563450 4.846441 3.740280 3.576952 4.475763 18 H 1.800535 2.700610 4.661851 5.101913 4.874064 19 H 2.089780 4.221500 3.453561 1.801817 4.601159 11 12 13 14 15 11 C 0.000000 12 H 3.442560 0.000000 13 H 2.183901 2.491800 0.000000 14 H 1.088548 4.305868 2.458463 0.000000 15 S 5.090542 4.154938 5.604032 6.035356 0.000000 16 O 5.114866 5.004635 6.143575 6.018926 1.411057 17 O 4.994992 3.809887 5.070603 5.833259 1.408747 18 H 4.042264 5.612171 5.933281 4.762904 4.436297 19 H 4.921344 3.720488 5.561175 6.004436 2.907981 16 17 18 19 16 O 0.000000 17 O 2.626370 0.000000 18 H 3.439283 5.373203 0.000000 19 H 3.032654 3.901545 3.726385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044674 0.7150233 0.6199757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1551421470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 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) = -0.121935238384E-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=2.07D-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 6 -0.000390232 0.000186427 0.000091002 2 6 -0.000312741 0.000118112 0.000101900 3 6 -0.000152147 0.000132219 0.000037110 4 6 -0.000205322 0.000244847 0.000131251 5 1 -0.000046777 -0.000009136 0.000033546 6 1 -0.000031892 0.000021903 0.000000483 7 6 -0.000395430 0.000027382 0.000200540 8 6 0.000060316 0.000044865 -0.000101906 9 1 -0.000009803 0.000024516 0.000011096 10 6 0.000022689 -0.000035637 -0.000090272 11 6 -0.000213234 -0.000046657 0.000112449 12 1 0.000018679 0.000013933 -0.000021939 13 1 0.000019880 -0.000000501 -0.000015437 14 1 -0.000020518 -0.000010837 0.000016045 15 16 0.000692707 -0.000415042 -0.000294849 16 8 0.000905503 -0.000262214 -0.000006665 17 8 0.000130921 -0.000068128 -0.000237887 18 1 -0.000044088 0.000009509 0.000018063 19 1 -0.000028509 0.000024440 0.000015470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905503 RMS 0.000208618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010656626 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.11128 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224540 2.179103 0.736371 2 6 0 -0.963712 1.090219 0.462829 3 6 0 -0.621258 -0.262249 0.976211 4 6 0 0.421852 -0.486836 1.797362 5 1 0 -2.400926 2.204944 -0.750824 6 1 0 0.676970 2.162437 1.334317 7 6 0 -2.151405 1.203174 -0.399628 8 6 0 -1.469784 -1.382257 0.535869 9 1 0 0.673557 -1.465913 2.177362 10 6 0 -2.533734 -1.199698 -0.270026 11 6 0 -2.887766 0.130854 -0.749031 12 1 0 -1.192229 -2.372896 0.896468 13 1 0 -3.160738 -2.030291 -0.592410 14 1 0 -3.760482 0.215030 -1.394202 15 16 0 2.183966 -0.347543 -0.419271 16 8 0 2.163459 1.058709 -0.529782 17 8 0 1.836176 -1.455494 -1.216472 18 1 0 -0.454227 3.164029 0.354925 19 1 0 1.049551 0.296128 2.197980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.484976 1.486608 0.000000 4 C 2.941216 2.487542 1.346405 0.000000 5 H 2.636109 2.186584 3.498129 4.659077 0.000000 6 H 1.081914 2.144990 2.773579 2.701508 3.717937 7 C 2.440439 1.472144 2.526212 3.782135 1.090478 8 C 3.778110 2.524793 1.472520 2.443651 3.923087 9 H 4.021091 3.486270 2.137315 1.079976 5.612656 10 C 4.214440 2.871544 2.467687 3.676649 3.440987 11 C 3.673488 2.467989 2.875421 4.221282 2.130461 12 H 4.656474 3.497632 2.187967 2.640850 5.013097 13 H 5.301501 3.959550 3.469222 4.574736 4.305766 14 H 4.571631 3.469358 3.962496 5.307599 2.494411 15 S 3.677003 3.571153 3.134314 2.835121 5.257979 16 O 2.925912 3.281077 3.430393 3.292037 4.711297 17 O 4.611988 4.140058 3.502952 3.467248 5.618600 18 H 1.080896 2.138202 3.486155 4.022058 2.435603 19 H 2.702814 2.773907 2.143854 1.080525 4.923902 6 7 8 9 10 6 H 0.000000 7 C 3.453471 0.000000 8 C 4.220300 2.832705 0.000000 9 H 3.725005 4.663187 2.701001 0.000000 10 C 4.917976 2.436548 1.347139 4.043178 0.000000 11 C 4.601631 1.346914 2.439497 4.878161 1.457791 12 H 4.924923 3.922775 1.090154 2.438126 2.129962 13 H 6.001604 3.392817 2.133609 4.763609 1.089472 14 H 5.561312 2.134182 3.394672 5.936525 2.184065 15 S 3.412640 4.604406 3.915713 3.205400 4.796366 16 O 2.627305 4.319244 4.504929 3.990257 5.218381 17 O 4.575993 4.861744 3.742383 3.587464 4.478538 18 H 1.800556 2.700874 4.661847 5.101915 4.874118 19 H 2.089938 4.220951 3.453497 1.801829 4.600922 11 12 13 14 15 11 C 0.000000 12 H 3.442569 0.000000 13 H 2.183939 2.491820 0.000000 14 H 1.088561 4.305863 2.458460 0.000000 15 S 5.104906 4.151134 5.606021 6.050078 0.000000 16 O 5.140414 5.007070 6.155723 6.045833 1.410737 17 O 5.005060 3.804915 5.068432 5.843357 1.408560 18 H 4.042398 5.612082 5.933262 4.763126 4.459885 19 H 4.920839 3.720645 5.561028 6.003896 2.924246 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 3.473810 5.390289 0.000000 19 H 3.043519 3.917326 3.725997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022435 0.7108273 0.6163621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8274941011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000535 0.000284 0.000166 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) = -0.122945565613E-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=2.08D-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 6 -0.000348665 0.000167363 0.000062762 2 6 -0.000285592 0.000107048 0.000084732 3 6 -0.000134941 0.000119990 0.000023282 4 6 -0.000180819 0.000223093 0.000104748 5 1 -0.000043152 -0.000010185 0.000032273 6 1 -0.000028693 0.000019799 -0.000002552 7 6 -0.000369663 0.000024397 0.000189594 8 6 0.000059443 0.000042164 -0.000102106 9 1 -0.000008011 0.000022624 0.000008298 10 6 0.000015394 -0.000028273 -0.000078696 11 6 -0.000206979 -0.000043512 0.000116921 12 1 0.000017546 0.000014795 -0.000022112 13 1 0.000017655 0.000000671 -0.000013470 14 1 -0.000019891 -0.000010320 0.000017315 15 16 0.000635988 -0.000379098 -0.000246493 16 8 0.000823266 -0.000248877 0.000015971 17 8 0.000122723 -0.000051389 -0.000218268 18 1 -0.000039331 0.000007941 0.000014655 19 1 -0.000026275 0.000021769 0.000013144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823266 RMS 0.000190082 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012019899 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37699 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235793 2.184397 0.738113 2 6 0 -0.972693 1.093845 0.465491 3 6 0 -0.625340 -0.258223 0.976905 4 6 0 0.416150 -0.479659 1.800716 5 1 0 -2.418811 2.206154 -0.739874 6 1 0 0.667870 2.169234 1.332840 7 6 0 -2.163344 1.204272 -0.393337 8 6 0 -1.467959 -1.381081 0.532326 9 1 0 0.670773 -1.458033 2.180469 10 6 0 -2.533225 -1.201067 -0.272354 11 6 0 -2.895023 0.129613 -0.745315 12 1 0 -1.184814 -2.371652 0.888762 13 1 0 -3.155714 -2.033743 -0.598065 14 1 0 -3.769668 0.211894 -1.388134 15 16 0 2.191724 -0.352587 -0.422041 16 8 0 2.183365 1.053764 -0.529151 17 8 0 1.839139 -1.456884 -1.221897 18 1 0 -0.469802 3.169323 0.359393 19 1 0 1.040769 0.305274 2.202274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.484987 1.486704 0.000000 4 C 2.941317 2.487494 1.346254 0.000000 5 H 2.636377 2.186640 3.498146 4.658883 0.000000 6 H 1.081913 2.144808 2.773379 2.701648 3.718212 7 C 2.440549 1.472220 2.526245 3.781968 1.090467 8 C 3.777991 2.524879 1.472572 2.443613 3.923120 9 H 4.021138 3.486289 2.137292 1.079936 5.612504 10 C 4.214333 2.871637 2.467717 3.676529 3.441050 11 C 3.673445 2.468025 2.875399 4.221061 2.130453 12 H 4.656277 3.497688 2.188004 2.640906 5.013134 13 H 5.301322 3.959614 3.469264 4.574663 4.305794 14 H 4.571648 3.469414 3.962477 5.307362 2.494419 15 S 3.697984 3.590740 3.146713 2.847711 5.282538 16 O 2.955777 3.309323 3.446497 3.301926 4.748940 17 O 4.626652 4.154503 3.513570 3.480813 5.637405 18 H 1.080865 2.138168 3.486199 4.022112 2.436128 19 H 2.702680 2.773497 2.143589 1.080517 4.923238 6 7 8 9 10 6 H 0.000000 7 C 3.453493 0.000000 8 C 4.219873 2.832748 0.000000 9 H 3.724990 4.663107 2.701199 0.000000 10 C 4.917579 2.436617 1.347110 4.043263 0.000000 11 C 4.601411 1.346898 2.439482 4.878087 1.457841 12 H 4.924356 3.922822 1.090160 2.438526 2.129947 13 H 6.001100 3.392853 2.133604 4.763790 1.089463 14 H 5.561171 2.134177 3.394643 5.936422 2.184083 15 S 3.429478 4.625068 3.919426 3.210664 4.802861 16 O 2.647265 4.351434 4.515238 3.992380 5.234160 17 O 4.587732 4.877308 3.744321 3.597384 4.481589 18 H 1.800576 2.701132 4.661802 5.101926 4.874128 19 H 2.090291 4.220395 3.453438 1.801839 4.600682 11 12 13 14 15 11 C 0.000000 12 H 3.442579 0.000000 13 H 2.183976 2.491843 0.000000 14 H 1.088573 4.305861 2.458463 0.000000 15 S 5.119768 4.146786 5.608241 6.065491 0.000000 16 O 5.166315 5.008850 6.167918 6.073318 1.410448 17 O 5.015615 3.799470 5.066605 5.854158 1.408389 18 H 4.042513 5.611940 5.933190 4.763334 4.483103 19 H 4.920324 3.720815 5.560878 6.003337 2.940154 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 3.507762 5.406799 0.000000 19 H 3.053923 3.932880 3.725696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004700 0.7066623 0.6127307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5083806929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -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) = -0.123866897263E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-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= 32 RMS=6.15D-08 Max=6.88D-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 6 -0.000309548 0.000149328 0.000036905 2 6 -0.000260380 0.000096732 0.000069257 3 6 -0.000119759 0.000108431 0.000011613 4 6 -0.000159626 0.000202665 0.000082411 5 1 -0.000039645 -0.000011250 0.000031216 6 1 -0.000025779 0.000017748 -0.000005555 7 6 -0.000345161 0.000021789 0.000179888 8 6 0.000057438 0.000039522 -0.000101670 9 1 -0.000006574 0.000020870 0.000005991 10 6 0.000008830 -0.000021493 -0.000068479 11 6 -0.000200301 -0.000040839 0.000120303 12 1 0.000016264 0.000015691 -0.000022201 13 1 0.000015609 0.000001743 -0.000011770 14 1 -0.000019046 -0.000009899 0.000018455 15 16 0.000584423 -0.000345020 -0.000205145 16 8 0.000746638 -0.000235312 0.000035764 17 8 0.000115721 -0.000036442 -0.000199657 18 1 -0.000034858 0.000006498 0.000011610 19 1 -0.000024246 0.000019238 0.000011066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746638 RMS 0.000173200 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013641478 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64270 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246708 2.189564 0.739084 2 6 0 -0.981636 1.097421 0.467880 3 6 0 -0.629307 -0.254220 0.977259 4 6 0 0.410641 -0.472530 1.803623 5 1 0 -2.437147 2.207329 -0.728461 6 1 0 0.659319 2.175899 1.330244 7 6 0 -2.175588 1.205358 -0.386794 8 6 0 -1.466021 -1.379883 0.528485 9 1 0 0.668274 -1.450223 2.182992 10 6 0 -2.532910 -1.202368 -0.274555 11 6 0 -2.902724 0.128413 -0.741135 12 1 0 -1.177070 -2.370375 0.880471 13 1 0 -3.150940 -2.037079 -0.603500 14 1 0 -3.779577 0.208824 -1.381196 15 16 0 2.199548 -0.357648 -0.424535 16 8 0 2.203146 1.048737 -0.527942 17 8 0 1.842196 -1.458048 -1.227367 18 1 0 -0.485019 3.174437 0.363004 19 1 0 1.032024 0.314372 2.206327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.484992 1.486787 0.000000 4 C 2.941444 2.487447 1.346116 0.000000 5 H 2.636670 2.186696 3.498141 4.658647 0.000000 6 H 1.081916 2.144649 2.773199 2.701871 3.718516 7 C 2.440664 1.472291 2.526261 3.781774 1.090456 8 C 3.777833 2.524943 1.472619 2.443588 3.923148 9 H 4.021208 3.486302 2.137272 1.079898 5.612298 10 C 4.214188 2.871705 2.467737 3.676408 3.441110 11 C 3.673392 2.468051 2.875363 4.220819 2.130449 12 H 4.656028 3.497718 2.188041 2.640994 5.013166 13 H 5.301094 3.959650 3.469297 4.574594 4.305823 14 H 4.571660 3.469461 3.962438 5.307093 2.494435 15 S 3.718396 3.610202 3.158820 2.859733 5.307582 16 O 2.984732 3.337194 3.462097 3.311121 4.786948 17 O 4.640637 4.168730 3.523904 3.493922 5.656560 18 H 1.080835 2.138135 3.486232 4.022183 2.436677 19 H 2.702647 2.773119 2.143345 1.080511 4.922542 6 7 8 9 10 6 H 0.000000 7 C 3.453530 0.000000 8 C 4.219416 2.832789 0.000000 9 H 3.725053 4.662989 2.701399 0.000000 10 C 4.917153 2.436683 1.347084 4.043333 0.000000 11 C 4.601191 1.346883 2.439469 4.877975 1.457888 12 H 4.923741 3.922864 1.090165 2.438961 2.129935 13 H 6.000552 3.392885 2.133600 4.763962 1.089454 14 H 5.561033 2.134173 3.394615 5.936265 2.184101 15 S 3.445347 4.646098 3.922959 3.215232 4.809595 16 O 2.665849 4.383807 4.525154 3.993720 5.249943 17 O 4.598493 4.893146 3.746121 3.606757 4.484949 18 H 1.800595 2.701387 4.661714 5.101953 4.874090 19 H 2.090864 4.219823 3.453387 1.801848 4.600438 11 12 13 14 15 11 C 0.000000 12 H 3.442590 0.000000 13 H 2.184012 2.491871 0.000000 14 H 1.088584 4.305861 2.458470 0.000000 15 S 5.135141 4.141938 5.610725 6.081614 0.000000 16 O 5.192529 5.009971 6.180146 6.101350 1.410186 17 O 5.026684 3.793585 5.065164 5.865701 1.408232 18 H 4.042608 5.611741 5.933056 4.763529 4.505857 19 H 4.919792 3.721002 5.560723 6.002746 2.955700 16 17 18 19 16 O 0.000000 17 O 2.627442 0.000000 18 H 3.540991 5.422649 0.000000 19 H 3.063829 3.948178 3.725484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991596 0.7025284 0.6090869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1981705581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.124707193118E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 6 -0.000272773 0.000132183 0.000013080 2 6 -0.000236965 0.000087233 0.000055209 3 6 -0.000106336 0.000097490 0.000001746 4 6 -0.000141379 0.000183505 0.000063672 5 1 -0.000036236 -0.000012345 0.000030363 6 1 -0.000023209 0.000015752 -0.000008549 7 6 -0.000321853 0.000019561 0.000171364 8 6 0.000054514 0.000036903 -0.000100837 9 1 -0.000005435 0.000019233 0.000004105 10 6 0.000002885 -0.000015218 -0.000059401 11 6 -0.000193435 -0.000038613 0.000122890 12 1 0.000014865 0.000016624 -0.000022246 13 1 0.000013706 0.000002725 -0.000010291 14 1 -0.000018008 -0.000009571 0.000019528 15 16 0.000537525 -0.000312922 -0.000169635 16 8 0.000675385 -0.000221578 0.000053061 17 8 0.000109809 -0.000022994 -0.000182146 18 1 -0.000030645 0.000005176 0.000008866 19 1 -0.000022415 0.000016856 0.000009221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675385 RMS 0.000157843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015570556 at pt 191 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 = 6.90840 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257205 2.194567 0.739197 2 6 0 -0.990511 1.100929 0.469972 3 6 0 -0.633161 -0.250257 0.977267 4 6 0 0.405301 -0.465479 1.806098 5 1 0 -2.455928 2.208474 -0.716530 6 1 0 0.651444 2.182366 1.326364 7 6 0 -2.188134 1.206433 -0.379972 8 6 0 -1.463990 -1.378669 0.524341 9 1 0 0.666011 -1.442511 2.184967 10 6 0 -2.532809 -1.203596 -0.276627 11 6 0 -2.910882 0.127262 -0.736464 12 1 0 -1.169031 -2.369070 0.871579 13 1 0 -3.146450 -2.040283 -0.608723 14 1 0 -3.790230 0.205834 -1.373339 15 16 0 2.207441 -0.362706 -0.426757 16 8 0 2.222745 1.043654 -0.526119 17 8 0 1.845368 -1.458969 -1.232872 18 1 0 -0.499786 3.179340 0.365676 19 1 0 1.023314 0.323384 2.210140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343973 0.000000 3 C 2.484992 1.486860 0.000000 4 C 2.941605 2.487401 1.345989 0.000000 5 H 2.636990 2.186753 3.498112 4.658359 0.000000 6 H 1.081923 2.144512 2.773037 2.702187 3.718852 7 C 2.440785 1.472357 2.526259 3.781547 1.090445 8 C 3.777633 2.524984 1.472661 2.443577 3.923174 9 H 4.021308 3.486310 2.137254 1.079862 5.612029 10 C 4.213998 2.871746 2.467745 3.676282 3.441169 11 C 3.673326 2.468064 2.875310 4.220550 2.130451 12 H 4.655720 3.497721 2.188080 2.641118 5.013193 13 H 5.300809 3.959655 3.469320 4.574528 4.305854 14 H 4.571667 3.469498 3.962380 5.306785 2.494459 15 S 3.738125 3.629498 3.170638 2.871221 5.333099 16 O 3.012604 3.364595 3.477150 3.319611 4.825251 17 O 4.653837 4.182699 3.533950 3.506587 5.676081 18 H 1.080806 2.138102 3.486255 4.022277 2.437261 19 H 2.702727 2.772770 2.143117 1.080507 4.921798 6 7 8 9 10 6 H 0.000000 7 C 3.453582 0.000000 8 C 4.218919 2.832829 0.000000 9 H 3.725204 4.662827 2.701603 0.000000 10 C 4.916684 2.436744 1.347061 4.043386 0.000000 11 C 4.600965 1.346871 2.439458 4.877818 1.457934 12 H 4.923061 3.922904 1.090170 2.439441 2.129929 13 H 5.999944 3.392914 2.133598 4.764125 1.089445 14 H 5.560895 2.134172 3.394588 5.936048 2.184119 15 S 3.460051 4.667490 3.926344 3.219174 4.816596 16 O 2.682787 4.416300 4.534659 3.994299 5.265707 17 O 4.608087 4.909271 3.747813 3.615629 4.488658 18 H 1.800614 2.701642 4.661578 5.102001 4.873999 19 H 2.091689 4.219225 3.453344 1.801856 4.600183 11 12 13 14 15 11 C 0.000000 12 H 3.442604 0.000000 13 H 2.184047 2.491903 0.000000 14 H 1.088594 4.305865 2.458481 0.000000 15 S 5.151041 4.136633 5.613513 6.098468 0.000000 16 O 5.219018 5.010428 6.192394 6.129893 1.409949 17 O 5.038300 3.787294 5.064162 5.878033 1.408088 18 H 4.042682 5.611478 5.932854 4.763710 4.528038 19 H 4.919232 3.721213 5.560562 6.002112 2.970875 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 3.573322 5.437740 0.000000 19 H 3.073196 3.963191 3.725369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983294 0.6984270 0.6054368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8973386003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000532 0.000275 0.000105 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) = -0.125473934929E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=6.78D-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 6 -0.000238286 0.000115775 -0.000009014 2 6 -0.000215208 0.000078645 0.000042382 3 6 -0.000094482 0.000087156 -0.000006601 4 6 -0.000125732 0.000165570 0.000048007 5 1 -0.000032912 -0.000013474 0.000029708 6 1 -0.000021053 0.000013802 -0.000011552 7 6 -0.000299655 0.000017712 0.000163949 8 6 0.000050847 0.000034298 -0.000099808 9 1 -0.000004551 0.000017693 0.000002579 10 6 -0.000002540 -0.000009387 -0.000051260 11 6 -0.000186612 -0.000036817 0.000124960 12 1 0.000013375 0.000017597 -0.000022286 13 1 0.000011933 0.000003614 -0.000009009 14 1 -0.000016788 -0.000009331 0.000020590 15 16 0.000494901 -0.000282878 -0.000138991 16 8 0.000609335 -0.000207735 0.000068180 17 8 0.000104877 -0.000010837 -0.000165800 18 1 -0.000026681 0.000003974 0.000006374 19 1 -0.000020769 0.000014624 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609335 RMS 0.000143917 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017869579 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17410 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267195 2.199364 0.738356 2 6 0 -0.999285 1.104349 0.471743 3 6 0 -0.636903 -0.246359 0.976923 4 6 0 0.400109 -0.458541 1.808159 5 1 0 -2.475138 2.209590 -0.704029 6 1 0 0.644379 2.188563 1.321021 7 6 0 -2.200972 1.207496 -0.372845 8 6 0 -1.461892 -1.377447 0.519887 9 1 0 0.663933 -1.434929 2.186431 10 6 0 -2.532949 -1.204745 -0.278566 11 6 0 -2.919510 0.126169 -0.731272 12 1 0 -1.160733 -2.367746 0.862068 13 1 0 -3.142286 -2.043340 -0.613734 14 1 0 -3.801653 0.202944 -1.364506 15 16 0 2.215406 -0.367737 -0.428702 16 8 0 2.242096 1.038542 -0.523645 17 8 0 1.848677 -1.459630 -1.238402 18 1 0 -0.513995 3.183996 0.367310 19 1 0 1.014637 0.332263 2.213714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343911 0.000000 3 C 2.484987 1.486923 0.000000 4 C 2.941808 2.487355 1.345871 0.000000 5 H 2.637346 2.186811 3.498056 4.658011 0.000000 6 H 1.081935 2.144394 2.772892 2.702615 3.719228 7 C 2.440914 1.472420 2.526238 3.781280 1.090433 8 C 3.777381 2.525002 1.472701 2.443580 3.923197 9 H 4.021444 3.486313 2.137237 1.079827 5.611689 10 C 4.213755 2.871760 2.467741 3.676149 3.441227 11 C 3.673243 2.468065 2.875240 4.220245 2.130458 12 H 4.655342 3.497694 2.188120 2.641284 5.013215 13 H 5.300456 3.959628 3.469333 4.574463 4.305886 14 H 4.571664 3.469526 3.962298 5.306427 2.494494 15 S 3.757039 3.648572 3.182166 2.882203 5.359069 16 O 3.039193 3.391413 3.491606 3.327383 4.863763 17 O 4.666125 4.196365 3.543699 3.518815 5.695973 18 H 1.080779 2.138070 3.486269 4.022400 2.437892 19 H 2.702932 2.772447 2.142905 1.080505 4.920987 6 7 8 9 10 6 H 0.000000 7 C 3.453650 0.000000 8 C 4.218367 2.832868 0.000000 9 H 3.725454 4.662615 2.701815 0.000000 10 C 4.916160 2.436802 1.347040 4.043421 0.000000 11 C 4.600726 1.346861 2.439449 4.877610 1.457980 12 H 4.922298 3.922940 1.090172 2.439977 2.129928 13 H 5.999259 3.392938 2.133597 4.764283 1.089436 14 H 5.560750 2.134173 3.394563 5.935759 2.184139 15 S 3.473374 4.689230 3.929612 3.222559 4.823898 16 O 2.697784 4.448836 4.543730 3.994142 5.281425 17 O 4.616307 4.925689 3.749427 3.624046 4.492761 18 H 1.800634 2.701902 4.661389 5.102076 4.873846 19 H 2.092807 4.218586 3.453311 1.801862 4.599916 11 12 13 14 15 11 C 0.000000 12 H 3.442622 0.000000 13 H 2.184082 2.491944 0.000000 14 H 1.088603 4.305872 2.458498 0.000000 15 S 5.167480 4.130912 5.616649 6.116077 0.000000 16 O 5.245732 5.010214 6.204650 6.158910 1.409733 17 O 5.050500 3.780635 5.063659 5.891204 1.407954 18 H 4.042733 5.611140 5.932571 4.763880 4.549513 19 H 4.918631 3.721455 5.560392 6.001419 2.985667 16 17 18 19 16 O 0.000000 17 O 2.628026 0.000000 18 H 3.604554 5.451953 0.000000 19 H 3.081983 3.977890 3.725359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980000 0.6943607 0.6017878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6065038062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -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) = -0.126174282759E-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=1.46D-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=1.91D-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 6 -0.000206085 0.000099933 -0.000029612 2 6 -0.000194994 0.000071099 0.000030591 3 6 -0.000083991 0.000077421 -0.000013678 4 6 -0.000112386 0.000148829 0.000034955 5 1 -0.000029656 -0.000014636 0.000029238 6 1 -0.000019386 0.000011883 -0.000014596 7 6 -0.000278507 0.000016276 0.000157641 8 6 0.000046557 0.000031678 -0.000098777 9 1 -0.000003881 0.000016234 0.000001361 10 6 -0.000007504 -0.000003946 -0.000043883 11 6 -0.000179995 -0.000035445 0.000126699 12 1 0.000011804 0.000018612 -0.000022340 13 1 0.000010260 0.000004409 -0.000007890 14 1 -0.000015385 -0.000009184 0.000021690 15 16 0.000456200 -0.000254958 -0.000112449 16 8 0.000548353 -0.000193884 0.000081416 17 8 0.000100854 0.000000244 -0.000150625 18 1 -0.000022959 0.000002888 0.000004094 19 1 -0.000019297 0.000012546 0.000006162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548353 RMS 0.000131355 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020618023 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43979 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276578 2.203907 0.736452 2 6 0 -1.007915 1.107656 0.473161 3 6 0 -0.640533 -0.242553 0.976220 4 6 0 0.395045 -0.451755 1.809819 5 1 0 -2.494749 2.210683 -0.690908 6 1 0 0.638262 2.194410 1.314031 7 6 0 -2.214089 1.208545 -0.365386 8 6 0 -1.459750 -1.376228 0.515116 9 1 0 0.661989 -1.427517 2.187421 10 6 0 -2.533361 -1.205809 -0.280363 11 6 0 -2.928621 0.125145 -0.725523 12 1 0 -1.152218 -2.366414 0.851917 13 1 0 -3.138498 -2.046229 -0.618525 14 1 0 -3.813871 0.200179 -1.354629 15 16 0 2.223439 -0.372712 -0.430366 16 8 0 2.261120 1.033437 -0.520481 17 8 0 1.852145 -1.460006 -1.243946 18 1 0 -0.527524 3.188360 0.367797 19 1 0 1.005991 0.340958 2.217051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343853 0.000000 3 C 2.484978 1.486978 0.000000 4 C 2.942063 2.487311 1.345761 0.000000 5 H 2.637743 2.186870 3.497971 4.657588 0.000000 6 H 1.081952 2.144294 2.772764 2.703174 3.719652 7 C 2.441053 1.472479 2.526197 3.780965 1.090419 8 C 3.777070 2.524995 1.472737 2.443599 3.923219 9 H 4.021624 3.486312 2.137220 1.079793 5.611263 10 C 4.213448 2.871742 2.467724 3.676006 3.441287 11 C 3.673139 2.468052 2.875148 4.219896 2.130471 12 H 4.654880 3.497634 2.188163 2.641499 5.013234 13 H 5.300019 3.959565 3.469336 4.574399 4.305920 14 H 4.571651 3.469542 3.962190 5.306008 2.494541 15 S 3.774985 3.667356 3.193393 2.892698 5.385453 16 O 3.064277 3.417518 3.505404 3.334417 4.902372 17 O 4.677360 4.209667 3.553136 3.530609 5.716231 18 H 1.080753 2.138037 3.486275 4.022561 2.438583 19 H 2.703282 2.772147 2.142706 1.080503 4.920090 6 7 8 9 10 6 H 0.000000 7 C 3.453734 0.000000 8 C 4.217746 2.832907 0.000000 9 H 3.725819 4.662346 2.702039 0.000000 10 C 4.915564 2.436857 1.347022 4.043436 0.000000 11 C 4.600466 1.346852 2.439444 4.877343 1.458025 12 H 4.921431 3.922975 1.090174 2.440583 2.129934 13 H 5.998475 3.392958 2.133597 4.764435 1.089427 14 H 5.560593 2.134176 3.394538 5.935388 2.184160 15 S 3.485085 4.711289 3.932793 3.225453 4.831531 16 O 2.710528 4.481318 4.552343 3.993276 5.297068 17 O 4.622934 4.942397 3.750996 3.632053 4.497307 18 H 1.800654 2.702170 4.661139 5.102185 4.873624 19 H 2.094267 4.217891 3.453288 1.801866 4.599628 11 12 13 14 15 11 C 0.000000 12 H 3.442643 0.000000 13 H 2.184116 2.491993 0.000000 14 H 1.088611 4.305885 2.458521 0.000000 15 S 5.184467 4.124822 5.620181 6.134458 0.000000 16 O 5.272613 5.009326 6.216899 6.188348 1.409537 17 O 5.063318 3.773648 5.063727 5.905269 1.407828 18 H 4.042758 5.610715 5.932195 4.764038 4.570130 19 H 4.917976 3.721736 5.560211 6.000650 3.000053 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 3.634455 5.465148 0.000000 19 H 3.090139 3.992236 3.725467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981954 0.6903341 0.5981495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3264587788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.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) = -0.126815187465E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 6 -0.000176211 0.000084461 -0.000048912 2 6 -0.000176214 0.000064772 0.000019703 3 6 -0.000074697 0.000068297 -0.000019701 4 6 -0.000101060 0.000133252 0.000024103 5 1 -0.000026449 -0.000015820 0.000028944 6 1 -0.000018291 0.000009973 -0.000017717 7 6 -0.000258332 0.000015263 0.000152413 8 6 0.000041710 0.000029049 -0.000097869 9 1 -0.000003384 0.000014840 0.000000402 10 6 -0.000012046 0.000001124 -0.000037116 11 6 -0.000173732 -0.000034462 0.000128277 12 1 0.000010173 0.000019659 -0.000022429 13 1 0.000008678 0.000005100 -0.000006917 14 1 -0.000013792 -0.000009127 0.000022872 15 16 0.000421162 -0.000229177 -0.000089375 16 8 0.000492301 -0.000180126 0.000093055 17 8 0.000097653 0.000010380 -0.000136635 18 1 -0.000019483 0.000001914 0.000001997 19 1 -0.000017985 0.000010627 0.000004906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492301 RMS 0.000120111 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023908735 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.70546 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285245 2.208140 0.733376 2 6 0 -1.016351 1.110823 0.474191 3 6 0 -0.644045 -0.238870 0.975148 4 6 0 0.390089 -0.445170 1.811093 5 1 0 -2.514713 2.211754 -0.677127 6 1 0 0.633236 2.199818 1.305210 7 6 0 -2.227453 1.209580 -0.357578 8 6 0 -1.457596 -1.375026 0.510021 9 1 0 0.660125 -1.420324 2.187972 10 6 0 -2.534078 -1.206780 -0.282004 11 6 0 -2.938221 0.124203 -0.719181 12 1 0 -1.143536 -2.365089 0.841110 13 1 0 -3.135145 -2.048928 -0.623085 14 1 0 -3.826902 0.197566 -1.343643 15 16 0 2.231531 -0.377599 -0.431738 16 8 0 2.279728 1.028379 -0.516591 17 8 0 1.855793 -1.460074 -1.249490 18 1 0 -0.540236 3.192384 0.367018 19 1 0 0.997381 0.349408 2.220151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343799 0.000000 3 C 2.484965 1.487025 0.000000 4 C 2.942380 2.487266 1.345658 0.000000 5 H 2.638193 2.186932 3.497853 4.657076 0.000000 6 H 1.081975 2.144210 2.772650 2.703886 3.720132 7 C 2.441204 1.472536 2.526133 3.780589 1.090405 8 C 3.776688 2.524961 1.472772 2.443636 3.923240 9 H 4.021856 3.486305 2.137203 1.079761 5.610738 10 C 4.213066 2.871692 2.467692 3.675848 3.441348 11 C 3.673009 2.468024 2.875033 4.219492 2.130492 12 H 4.654320 3.497538 2.188210 2.641772 5.013249 13 H 5.299485 3.959461 3.469328 4.574334 4.305957 14 H 4.571625 3.469547 3.962051 5.305514 2.494602 15 S 3.791794 3.685763 3.204296 2.902717 5.412190 16 O 3.087611 3.442758 3.518474 3.340687 4.940932 17 O 4.687387 4.222534 3.562239 3.541961 5.736832 18 H 1.080729 2.138005 3.486274 4.022767 2.439350 19 H 2.703796 2.771866 2.142518 1.080503 4.919081 6 7 8 9 10 6 H 0.000000 7 C 3.453835 0.000000 8 C 4.217038 2.832948 0.000000 9 H 3.726314 4.662009 2.702279 0.000000 10 C 4.914879 2.436909 1.347006 4.043429 0.000000 11 C 4.600178 1.346844 2.439442 4.877007 1.458071 12 H 4.920435 3.923008 1.090174 2.441272 2.129947 13 H 5.997571 3.392974 2.133599 4.764584 1.089417 14 H 5.560420 2.134182 3.394514 5.934921 2.184183 15 S 3.494941 4.733622 3.935915 3.227921 4.839524 16 O 2.720692 4.513624 4.560469 3.991731 5.312598 17 O 4.627736 4.959380 3.752553 3.639691 4.502350 18 H 1.800675 2.702452 4.660818 5.102334 4.873323 19 H 2.096124 4.217124 3.453277 1.801868 4.599316 11 12 13 14 15 11 C 0.000000 12 H 3.442671 0.000000 13 H 2.184150 2.492054 0.000000 14 H 1.088618 4.305903 2.458549 0.000000 15 S 5.201996 4.118414 5.624159 6.153617 0.000000 16 O 5.299582 5.007765 6.229126 6.218135 1.409360 17 O 5.076783 3.766382 5.064444 5.920275 1.407711 18 H 4.042757 5.610190 5.931711 4.764186 4.589715 19 H 4.917250 3.722065 5.560016 5.999782 3.013998 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 3.662770 5.477172 0.000000 19 H 3.097608 4.006184 3.725705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989407 0.6863545 0.5945339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0581901394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000519 0.000249 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) = -0.127403460991E-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=1.46D-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 6 -0.000148748 0.000069140 -0.000067092 2 6 -0.000158723 0.000059832 0.000009634 3 6 -0.000066505 0.000059795 -0.000024857 4 6 -0.000091471 0.000118813 0.000015073 5 1 -0.000023300 -0.000016999 0.000028816 6 1 -0.000017840 0.000008052 -0.000020945 7 6 -0.000239061 0.000014681 0.000148260 8 6 0.000036401 0.000026428 -0.000097188 9 1 -0.000003033 0.000013497 -0.000000336 10 6 -0.000016217 0.000005843 -0.000030819 11 6 -0.000167904 -0.000033831 0.000129784 12 1 0.000008490 0.000020722 -0.000022562 13 1 0.000007172 0.000005679 -0.000006068 14 1 -0.000011999 -0.000009147 0.000024163 15 16 0.000389587 -0.000205568 -0.000069214 16 8 0.000441025 -0.000166512 0.000103358 17 8 0.000095193 0.000019661 -0.000123857 18 1 -0.000016256 0.000001041 0.000000049 19 1 -0.000016810 0.000008873 0.000003799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441025 RMS 0.000110154 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027837005 at pt 287 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.97112 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293084 2.212005 0.729020 2 6 0 -1.024534 1.113820 0.474797 3 6 0 -0.647434 -0.235348 0.973699 4 6 0 0.385230 -0.438840 1.811988 5 1 0 -2.534955 2.212809 -0.662659 6 1 0 0.629437 2.204693 1.294386 7 6 0 -2.241022 1.210599 -0.349407 8 6 0 -1.455460 -1.373854 0.504605 9 1 0 0.658293 -1.413405 2.188118 10 6 0 -2.535135 -1.207649 -0.283474 11 6 0 -2.948307 0.123358 -0.712216 12 1 0 -1.134748 -2.363787 0.829642 13 1 0 -3.132292 -2.051410 -0.627393 14 1 0 -3.840749 0.195137 -1.331487 15 16 0 2.239668 -0.382362 -0.432807 16 8 0 2.297813 1.023413 -0.511941 17 8 0 1.859638 -1.459807 -1.255017 18 1 0 -0.551988 3.196015 0.364855 19 1 0 0.988817 0.357545 2.223010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343748 0.000000 3 C 2.484948 1.487065 0.000000 4 C 2.942772 2.487221 1.345560 0.000000 5 H 2.638704 2.186997 3.497696 4.656458 0.000000 6 H 1.082006 2.144143 2.772551 2.704776 3.720681 7 C 2.441369 1.472590 2.526043 3.780142 1.090389 8 C 3.776224 2.524898 1.472804 2.443695 3.923259 9 H 4.022149 3.486293 2.137184 1.079729 5.610097 10 C 4.212597 2.871604 2.467644 3.675671 3.441411 11 C 3.672848 2.467978 2.874890 4.219021 2.130521 12 H 4.653643 3.497401 2.188260 2.642112 5.013260 13 H 5.298836 3.959312 3.469307 4.574267 4.305998 14 H 4.571583 3.469540 3.961876 5.304928 2.494680 15 S 3.807285 3.703690 3.214845 2.912257 5.439189 16 O 3.108936 3.466960 3.530734 3.346163 4.979260 17 O 4.696043 4.234886 3.570978 3.552854 5.757730 18 H 1.080705 2.137971 3.486266 4.023026 2.440213 19 H 2.704496 2.771603 2.142339 1.080502 4.917932 6 7 8 9 10 6 H 0.000000 7 C 3.453956 0.000000 8 C 4.216224 2.832991 0.000000 9 H 3.726959 4.661594 2.702542 0.000000 10 C 4.914085 2.436959 1.346993 4.043400 0.000000 11 C 4.599854 1.346838 2.439444 4.876591 1.458119 12 H 4.919283 3.923039 1.090171 2.442064 2.129969 13 H 5.996520 3.392984 2.133603 4.764733 1.089408 14 H 5.560223 2.134191 3.394490 5.934341 2.184208 15 S 3.502699 4.756161 3.939007 3.230023 4.847901 16 O 2.727952 4.545601 4.568076 3.989540 5.327966 17 O 4.630487 4.976607 3.754136 3.646993 4.507938 18 H 1.800698 2.702755 4.660418 5.102531 4.872931 19 H 2.098440 4.216265 3.453281 1.801868 4.598971 11 12 13 14 15 11 C 0.000000 12 H 3.442704 0.000000 13 H 2.184184 2.492130 0.000000 14 H 1.088624 4.305927 2.458583 0.000000 15 S 5.220048 4.111752 5.628636 6.173541 0.000000 16 O 5.326536 5.005541 6.241307 6.248171 1.409201 17 O 5.090911 3.758900 5.065893 5.936253 1.407600 18 H 4.042727 5.609549 5.931104 4.764325 4.608079 19 H 4.916435 3.722452 5.559802 5.998794 3.027451 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 3.689219 5.487860 0.000000 19 H 3.104321 4.019673 3.726088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002607 0.6824324 0.5909559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8028746772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -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) = -0.127945805266E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 6 -0.000123793 0.000053756 -0.000084294 2 6 -0.000142402 0.000056468 0.000000318 3 6 -0.000059271 0.000051950 -0.000029300 4 6 -0.000083375 0.000105488 0.000007524 5 1 -0.000020203 -0.000018134 0.000028828 6 1 -0.000018090 0.000006084 -0.000024299 7 6 -0.000220635 0.000014525 0.000145139 8 6 0.000030653 0.000023819 -0.000096804 9 1 -0.000002790 0.000012194 -0.000000897 10 6 -0.000020013 0.000010197 -0.000024883 11 6 -0.000162593 -0.000033469 0.000131325 12 1 0.000006775 0.000021765 -0.000022733 13 1 0.000005732 0.000006130 -0.000005319 14 1 -0.000010004 -0.000009230 0.000025582 15 16 0.000361304 -0.000184109 -0.000051543 16 8 0.000394334 -0.000153161 0.000112584 17 8 0.000093408 0.000028179 -0.000112277 18 1 -0.000013284 0.000000255 -0.000001775 19 1 -0.000015753 0.000007294 0.000002825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394334 RMS 0.000101459 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032494510 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23677 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299986 2.215440 0.723289 2 6 0 -1.032401 1.116615 0.474943 3 6 0 -0.650689 -0.232024 0.971866 4 6 0 0.380461 -0.432824 1.812513 5 1 0 -2.555376 2.213851 -0.647498 6 1 0 0.626983 2.208937 1.281416 7 6 0 -2.254735 1.211601 -0.340873 8 6 0 -1.453382 -1.372729 0.498875 9 1 0 0.656444 -1.406823 2.187889 10 6 0 -2.536564 -1.208406 -0.284753 11 6 0 -2.958860 0.122626 -0.704606 12 1 0 -1.125929 -2.362527 0.817523 13 1 0 -3.130008 -2.053648 -0.631420 14 1 0 -3.855393 0.192926 -1.318120 15 16 0 2.247826 -0.386963 -0.433563 16 8 0 2.315256 1.018590 -0.506508 17 8 0 1.863696 -1.459183 -1.260504 18 1 0 -0.562633 3.199199 0.361200 19 1 0 0.980323 0.365296 2.225617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343698 0.000000 3 C 2.484928 1.487099 0.000000 4 C 2.943250 2.487174 1.345466 0.000000 5 H 2.639289 2.187065 3.497495 4.655715 0.000000 6 H 1.082045 2.144090 2.772465 2.705871 3.721310 7 C 2.441552 1.472643 2.525925 3.779611 1.090371 8 C 3.775665 2.524804 1.472835 2.443778 3.923278 9 H 4.022512 3.486277 2.137163 1.079699 5.609322 10 C 4.212025 2.871476 2.467577 3.675472 3.441479 11 C 3.672652 2.467914 2.874715 4.218469 2.130559 12 H 4.652832 3.497219 2.188314 2.642531 5.013266 13 H 5.298054 3.959112 3.469274 4.574196 4.306043 14 H 4.571524 3.469519 3.961659 5.304233 2.494778 15 S 3.821277 3.721024 3.225001 2.921304 5.466329 16 O 3.127994 3.489938 3.542098 3.350805 5.017129 17 O 4.703171 4.246633 3.579320 3.563262 5.778854 18 H 1.080682 2.137937 3.486253 4.023348 2.441191 19 H 2.705404 2.771352 2.142168 1.080502 4.916616 6 7 8 9 10 6 H 0.000000 7 C 3.454099 0.000000 8 C 4.215285 2.833037 0.000000 9 H 3.727772 4.661088 2.702832 0.000000 10 C 4.913162 2.437008 1.346981 4.043344 0.000000 11 C 4.599484 1.346834 2.439450 4.876081 1.458169 12 H 4.917945 3.923069 1.090166 2.442975 2.130000 13 H 5.995295 3.392988 2.133610 4.764883 1.089397 14 H 5.559999 2.134202 3.394466 5.933631 2.184236 15 S 3.508131 4.778813 3.942096 3.231814 4.856676 16 O 2.732008 4.577063 4.575132 3.986736 5.343112 17 O 4.630974 4.994024 3.755782 3.653986 4.514119 18 H 1.800723 2.703084 4.659927 5.102782 4.872438 19 H 2.101279 4.215293 3.453301 1.801868 4.598586 11 12 13 14 15 11 C 0.000000 12 H 3.442745 0.000000 13 H 2.184219 2.492223 0.000000 14 H 1.088629 4.305959 2.458624 0.000000 15 S 5.238581 4.104911 5.633657 6.194191 0.000000 16 O 5.353345 5.002676 6.253411 6.278324 1.409058 17 O 5.105702 3.751277 5.068157 5.953214 1.407496 18 H 4.042667 5.608773 5.930355 4.764459 4.625028 19 H 4.915512 3.722908 5.559565 5.997660 3.040344 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 3.713518 5.497047 0.000000 19 H 3.110201 4.032631 3.726630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021759 0.6785814 0.5874332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5618390770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -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) = -0.128448795871E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 6 -0.000101444 0.000038130 -0.000100622 2 6 -0.000127089 0.000054790 -0.000008310 3 6 -0.000052903 0.000044805 -0.000033183 4 6 -0.000076516 0.000093232 0.000001143 5 1 -0.000017182 -0.000019173 0.000028946 6 1 -0.000019062 0.000004051 -0.000027768 7 6 -0.000203007 0.000014767 0.000142994 8 6 0.000024521 0.000021249 -0.000096751 9 1 -0.000002636 0.000010928 -0.000001313 10 6 -0.000023468 0.000014144 -0.000019182 11 6 -0.000157839 -0.000033247 0.000132937 12 1 0.000005049 0.000022728 -0.000022927 13 1 0.000004359 0.000006440 -0.000004655 14 1 -0.000007813 -0.000009350 0.000027127 15 16 0.000336170 -0.000164748 -0.000035984 16 8 0.000352001 -0.000140183 0.000120972 17 8 0.000092230 0.000035997 -0.000101893 18 1 -0.000010584 -0.000000464 -0.000003493 19 1 -0.000014789 0.000005901 0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352001 RMS 0.000094001 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037927282 at pt 382 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.50240 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305857 2.218387 0.716116 2 6 0 -1.039886 1.119177 0.474601 3 6 0 -0.653801 -0.228938 0.969649 4 6 0 0.375784 -0.427182 1.812673 5 1 0 -2.575843 2.214883 -0.631670 6 1 0 0.625964 2.212456 1.266206 7 6 0 -2.268510 1.212584 -0.331991 8 6 0 -1.451402 -1.371667 0.492853 9 1 0 0.654543 -1.400641 2.187315 10 6 0 -2.538396 -1.209042 -0.285820 11 6 0 -2.969846 0.122021 -0.696344 12 1 0 -1.117168 -2.361327 0.804789 13 1 0 -3.128363 -2.055614 -0.635132 14 1 0 -3.870788 0.190966 -1.303526 15 16 0 2.255974 -0.391360 -0.433996 16 8 0 2.331929 1.013961 -0.500283 17 8 0 1.867972 -1.458183 -1.265928 18 1 0 -0.572038 3.201885 0.355970 19 1 0 0.971935 0.372586 2.227952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343648 0.000000 3 C 2.484903 1.487128 0.000000 4 C 2.943825 2.487124 1.345375 0.000000 5 H 2.639958 2.187137 3.497246 4.654828 0.000000 6 H 1.082093 2.144051 2.772390 2.707195 3.722031 7 C 2.441757 1.472695 2.525774 3.778982 1.090351 8 C 3.774998 2.524675 1.472866 2.443888 3.923297 9 H 4.022954 3.486254 2.137139 1.079669 5.608394 10 C 4.211339 2.871302 2.467490 3.675244 3.441552 11 C 3.672415 2.467828 2.874503 4.217823 2.130608 12 H 4.651868 3.496986 2.188372 2.643038 5.013267 13 H 5.297121 3.958856 3.469225 4.574121 4.306093 14 H 4.571446 3.469483 3.961395 5.303411 2.494897 15 S 3.833603 3.737642 3.234717 2.929833 5.493454 16 O 3.144548 3.511496 3.552475 3.354573 5.054276 17 O 4.708630 4.257683 3.587226 3.573146 5.800103 18 H 1.080660 2.137902 3.486234 4.023739 2.442302 19 H 2.706544 2.771112 2.142002 1.080501 4.915102 6 7 8 9 10 6 H 0.000000 7 C 3.454267 0.000000 8 C 4.214198 2.833087 0.000000 9 H 3.728770 4.660481 2.703155 0.000000 10 C 4.912088 2.437056 1.346972 4.043262 0.000000 11 C 4.599062 1.346830 2.439460 4.875468 1.458222 12 H 4.916392 3.923098 1.090158 2.444025 2.130042 13 H 5.993870 3.392986 2.133619 4.765037 1.089387 14 H 5.559741 2.134216 3.394440 5.932774 2.184266 15 S 3.511051 4.801458 3.945211 3.233342 4.865855 16 O 2.732616 4.607799 4.581608 3.983354 5.357966 17 O 4.629026 5.011558 3.757532 3.660684 4.520925 18 H 1.800752 2.703447 4.659334 5.103094 4.871831 19 H 2.104702 4.214189 3.453339 1.801867 4.598154 11 12 13 14 15 11 C 0.000000 12 H 3.442795 0.000000 13 H 2.184255 2.492336 0.000000 14 H 1.088632 4.305998 2.458671 0.000000 15 S 5.257526 4.097982 5.639263 6.215497 0.000000 16 O 5.379852 4.999206 6.265402 6.308424 1.408932 17 O 5.121129 3.743609 5.071311 5.971137 1.407397 18 H 4.042574 5.607846 5.929450 4.764589 4.640378 19 H 4.914461 3.723443 5.559303 5.996356 3.052595 16 17 18 19 16 O 0.000000 17 O 2.629251 0.000000 18 H 3.735398 5.504583 0.000000 19 H 3.115158 4.044972 3.727344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046993 0.6748175 0.5839857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3364663062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -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) = -0.128918818712E-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=6.21D-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 6 -0.000081785 0.000022156 -0.000116143 2 6 -0.000112642 0.000054832 -0.000016268 3 6 -0.000047301 0.000038380 -0.000036630 4 6 -0.000070658 0.000082006 -0.000004357 5 1 -0.000014269 -0.000020044 0.000029125 6 1 -0.000020713 0.000001944 -0.000031306 7 6 -0.000186201 0.000015351 0.000141703 8 6 0.000018052 0.000018734 -0.000096995 9 1 -0.000002542 0.000009694 -0.000001626 10 6 -0.000026602 0.000017644 -0.000013640 11 6 -0.000153630 -0.000033015 0.000134633 12 1 0.000003347 0.000023540 -0.000023115 13 1 0.000003051 0.000006598 -0.000004049 14 1 -0.000005461 -0.000009471 0.000028764 15 16 0.000314038 -0.000147368 -0.000022219 16 8 0.000313767 -0.000127711 0.000128735 17 8 0.000091600 0.000043160 -0.000092688 18 1 -0.000008164 -0.000001137 -0.000005119 19 1 -0.000013885 0.000004704 0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314038 RMS 0.000087751 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044291852 at pt 50 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76801 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310626 2.220793 0.707469 2 6 0 -1.046927 1.121479 0.473748 3 6 0 -0.656756 -0.226125 0.967054 4 6 0 0.371212 -0.421972 1.812467 5 1 0 -2.596201 2.215911 -0.615230 6 1 0 0.626422 2.215166 1.248729 7 6 0 -2.282251 1.213548 -0.322793 8 6 0 -1.449564 -1.370683 0.486573 9 1 0 0.652565 -1.394919 2.186418 10 6 0 -2.540652 -1.209549 -0.286650 11 6 0 -2.981207 0.121561 -0.687443 12 1 0 -1.108566 -2.360206 0.791505 13 1 0 -3.127419 -2.057282 -0.638489 14 1 0 -3.886852 0.189289 -1.287729 15 16 0 2.264078 -0.395516 -0.434103 16 8 0 2.347705 1.009577 -0.493272 17 8 0 1.872469 -1.456794 -1.271263 18 1 0 -0.580098 3.204027 0.349122 19 1 0 0.963705 0.379347 2.229984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 2.484874 1.487152 0.000000 4 C 2.944508 2.487072 1.345287 0.000000 5 H 2.640721 2.187213 3.496942 4.653781 0.000000 6 H 1.082151 2.144025 2.772325 2.708769 3.722853 7 C 2.441984 1.472745 2.525588 3.778244 1.090328 8 C 3.774212 2.524510 1.472895 2.444028 3.923315 9 H 4.023480 3.486225 2.137112 1.079641 5.607299 10 C 4.210526 2.871081 2.467379 3.674986 3.441631 11 C 3.672133 2.467719 2.874251 4.217071 2.130669 12 H 4.650733 3.496698 2.188436 2.643644 5.013263 13 H 5.296022 3.958539 3.469161 4.574040 4.306148 14 H 4.571347 3.469431 3.961077 5.302448 2.495042 15 S 3.844133 3.753428 3.243949 2.937808 5.520386 16 O 3.158409 3.531455 3.561783 3.357423 5.090414 17 O 4.712317 4.267954 3.594662 3.582460 5.821353 18 H 1.080638 2.137866 3.486210 4.024207 2.443566 19 H 2.707932 2.770879 2.141841 1.080500 4.913363 6 7 8 9 10 6 H 0.000000 7 C 3.454460 0.000000 8 C 4.212946 2.833142 0.000000 9 H 3.729967 4.659762 2.703517 0.000000 10 C 4.910846 2.437104 1.346964 4.043150 0.000000 11 C 4.598579 1.346828 2.439474 4.874739 1.458278 12 H 4.914597 3.923126 1.090146 2.445228 2.130095 13 H 5.992222 3.392978 2.133631 4.765197 1.089375 14 H 5.559445 2.134234 3.394412 5.931755 2.184298 15 S 3.511339 4.823959 3.948383 3.234642 4.875430 16 O 2.729620 4.637581 4.587481 3.979427 5.372452 17 O 4.624530 5.029118 3.759429 3.667090 4.528381 18 H 1.800786 2.703849 4.658631 5.103471 4.871101 19 H 2.108757 4.212932 3.453398 1.801867 4.597668 11 12 13 14 15 11 C 0.000000 12 H 3.442853 0.000000 13 H 2.184291 2.492472 0.000000 14 H 1.088634 4.306044 2.458726 0.000000 15 S 5.276794 4.091069 5.645483 6.237356 0.000000 16 O 5.405883 4.995187 6.277236 6.338275 1.408822 17 O 5.137141 3.736006 5.075419 5.989962 1.407304 18 H 4.042448 5.606752 5.928372 4.764719 4.653976 19 H 4.913264 3.724067 5.559010 5.994859 3.064106 16 17 18 19 16 O 0.000000 17 O 2.629468 0.000000 18 H 3.754633 5.510353 0.000000 19 H 3.119098 4.056599 3.728243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078326 0.6711584 0.5806342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1280502692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -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) = -0.129361958536E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-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=1.82D-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=9.22D-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 6 -0.000064827 0.000005897 -0.000130840 2 6 -0.000098963 0.000056432 -0.000023598 3 6 -0.000042402 0.000032688 -0.000039766 4 6 -0.000065550 0.000071737 -0.000009244 5 1 -0.000011508 -0.000020676 0.000029296 6 1 -0.000022936 -0.000000223 -0.000034815 7 6 -0.000170238 0.000016174 0.000141075 8 6 0.000011340 0.000016317 -0.000097479 9 1 -0.000002495 0.000008504 -0.000001861 10 6 -0.000029462 0.000020625 -0.000008182 11 6 -0.000149966 -0.000032570 0.000136432 12 1 0.000001703 0.000024119 -0.000023261 13 1 0.000001814 0.000006604 -0.000003478 14 1 -0.000003015 -0.000009550 0.000030440 15 16 0.000294760 -0.000131794 -0.000009989 16 8 0.000279330 -0.000115935 0.000136043 17 8 0.000091453 0.000049735 -0.000084613 18 1 -0.000006029 -0.000001792 -0.000006670 19 1 -0.000013009 0.000003706 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294760 RMS 0.000082661 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051099909 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03362 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314262 2.222619 0.697369 2 6 0 -1.053471 1.123498 0.472378 3 6 0 -0.659545 -0.223616 0.964094 4 6 0 0.366766 -0.417242 1.811891 5 1 0 -2.616276 2.216939 -0.598268 6 1 0 0.628341 2.217004 1.229036 7 6 0 -2.295852 1.214494 -0.313327 8 6 0 -1.447911 -1.369791 0.480082 9 1 0 0.650500 -1.389708 2.185214 10 6 0 -2.543347 -1.209918 -0.287222 11 6 0 -2.992870 0.121256 -0.677936 12 1 0 -1.100229 -2.359179 0.777762 13 1 0 -3.127230 -2.058632 -0.641447 14 1 0 -3.903477 0.187921 -1.270788 15 16 0 2.272100 -0.399399 -0.433887 16 8 0 2.362470 1.005480 -0.485502 17 8 0 1.877178 -1.455015 -1.276484 18 1 0 -0.586752 3.205595 0.340662 19 1 0 0.955696 0.385518 2.231672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343547 0.000000 3 C 2.484839 1.487171 0.000000 4 C 2.945305 2.487016 1.345200 0.000000 5 H 2.641585 2.187294 3.496581 4.652559 0.000000 6 H 1.082220 2.144010 2.772267 2.710607 3.723785 7 C 2.442237 1.472794 2.525365 3.777387 1.090302 8 C 3.773298 2.524307 1.472924 2.444200 3.923333 9 H 4.024096 3.486191 2.137082 1.079613 5.606023 10 C 4.209578 2.870810 2.467245 3.674693 3.441717 11 C 3.671803 2.467586 2.873954 4.216203 2.130742 12 H 4.649417 3.496353 2.188505 2.644355 5.013254 13 H 5.294745 3.958160 3.469080 4.573952 4.306210 14 H 4.571226 3.469361 3.960702 5.301331 2.495213 15 S 3.852789 3.768282 3.252659 2.945188 5.546933 16 O 3.169464 3.549664 3.569955 3.359314 5.125257 17 O 4.714180 4.277377 3.601597 3.591153 5.842461 18 H 1.080617 2.137827 3.486181 4.024756 2.444994 19 H 2.709579 2.770647 2.141682 1.080500 4.911379 6 7 8 9 10 6 H 0.000000 7 C 3.454680 0.000000 8 C 4.211513 2.833202 0.000000 9 H 3.731372 4.658923 2.703922 0.000000 10 C 4.909423 2.437152 1.346958 4.043009 0.000000 11 C 4.598029 1.346828 2.439493 4.873888 1.458338 12 H 4.912540 3.923153 1.090131 2.446599 2.130160 13 H 5.990332 3.392964 2.133646 4.765366 1.089362 14 H 5.559107 2.134254 3.394381 5.930562 2.184333 15 S 3.508963 4.846171 3.951642 3.235735 4.885384 16 O 2.722982 4.666187 4.592740 3.974983 5.386496 17 O 4.617461 5.046597 3.761517 3.673194 4.536491 18 H 1.800825 2.704294 4.657809 5.103917 4.870242 19 H 2.113476 4.211507 3.453477 1.801869 4.597124 11 12 13 14 15 11 C 0.000000 12 H 3.442921 0.000000 13 H 2.184329 2.492633 0.000000 14 H 1.088634 4.306098 2.458786 0.000000 15 S 5.296277 4.084290 5.652336 6.259641 0.000000 16 O 5.431257 4.990696 6.288872 6.367666 1.408729 17 O 5.153665 3.728591 5.080525 6.009597 1.407216 18 H 4.042288 5.605482 5.927112 4.764850 4.665720 19 H 4.911907 3.724788 5.558684 5.993150 3.074771 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 3.771069 5.514291 0.000000 19 H 3.121923 4.067414 3.729330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115647 0.6676206 0.5773979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9376229717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -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) = -0.129783848009E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 6 -0.000050500 -0.000010422 -0.000144653 2 6 -0.000086012 0.000059261 -0.000030318 3 6 -0.000038139 0.000027721 -0.000042699 4 6 -0.000060961 0.000062343 -0.000013757 5 1 -0.000008963 -0.000021001 0.000029399 6 1 -0.000025533 -0.000002407 -0.000038154 7 6 -0.000155207 0.000017110 0.000140857 8 6 0.000004462 0.000014028 -0.000098066 9 1 -0.000002471 0.000007366 -0.000002058 10 6 -0.000032114 0.000023036 -0.000002747 11 6 -0.000146772 -0.000031736 0.000138278 12 1 0.000000161 0.000024390 -0.000023325 13 1 0.000000655 0.000006464 -0.000002920 14 1 -0.000000564 -0.000009545 0.000032078 15 16 0.000278155 -0.000117803 0.000000982 16 8 0.000248395 -0.000104986 0.000142989 17 8 0.000091721 0.000055713 -0.000077643 18 1 -0.000004184 -0.000002443 -0.000008134 19 1 -0.000012130 0.000002911 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278155 RMS 0.000078654 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058123215 at pt 101 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.29923 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316778 2.223845 0.685882 2 6 0 -1.059482 1.125222 0.470495 3 6 0 -0.662158 -0.221430 0.960789 4 6 0 0.362475 -0.413024 1.810937 5 1 0 -2.635896 2.217972 -0.580903 6 1 0 0.631643 2.217935 1.207264 7 6 0 -2.309208 1.215423 -0.303658 8 6 0 -1.446486 -1.368998 0.473440 9 1 0 0.648356 -1.385043 2.183708 10 6 0 -2.546485 -1.210145 -0.287514 11 6 0 -3.004752 0.121115 -0.667877 12 1 0 -1.092264 -2.358257 0.763673 13 1 0 -3.127835 -2.059651 -0.643960 14 1 0 -3.920533 0.186880 -1.252803 15 16 0 2.280007 -0.402988 -0.433356 16 8 0 2.376140 1.001702 -0.477019 17 8 0 1.882088 -1.452854 -1.281569 18 1 0 -0.591992 3.206575 0.330653 19 1 0 0.947982 0.391062 2.232963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.484800 1.487187 0.000000 4 C 2.946220 2.486955 1.345114 0.000000 5 H 2.642554 2.187378 3.496160 4.651157 0.000000 6 H 1.082301 2.144004 2.772214 2.712714 3.724829 7 C 2.442516 1.472842 2.525103 3.776406 1.090272 8 C 3.772253 2.524067 1.472953 2.444406 3.923351 9 H 4.024803 3.486150 2.137047 1.079587 5.604561 10 C 4.208490 2.870487 2.467085 3.674363 3.441810 11 C 3.671423 2.467427 2.873611 4.215215 2.130828 12 H 4.647913 3.495948 2.188579 2.645176 5.013238 13 H 5.293285 3.957715 3.468983 4.573857 4.306279 14 H 4.571081 3.469273 3.960267 5.300051 2.495411 15 S 3.859564 3.782137 3.260818 2.951928 5.572908 16 O 3.177700 3.566026 3.576954 3.360214 5.158548 17 O 4.714233 4.285912 3.608014 3.599175 5.863283 18 H 1.080596 2.137787 3.486146 4.025387 2.446592 19 H 2.711489 2.770415 2.141523 1.080499 4.909137 6 7 8 9 10 6 H 0.000000 7 C 3.454927 0.000000 8 C 4.209893 2.833267 0.000000 9 H 3.732984 4.657961 2.704373 0.000000 10 C 4.907809 2.437200 1.346953 4.042837 0.000000 11 C 4.597410 1.346828 2.439515 4.872909 1.458403 12 H 4.910210 3.923179 1.090111 2.448142 2.130238 13 H 5.988192 3.392944 2.133664 4.765545 1.089349 14 H 5.558725 2.134279 3.394345 5.929190 2.184370 15 S 3.503993 4.867953 3.955022 3.236624 4.895692 16 O 2.712803 4.693423 4.597397 3.970045 5.400039 17 O 4.607884 5.063890 3.763841 3.678972 4.545252 18 H 1.800872 2.704786 4.656867 5.104433 4.869250 19 H 2.118866 4.209906 3.453579 1.801874 4.596517 11 12 13 14 15 11 C 0.000000 12 H 3.442998 0.000000 13 H 2.184368 2.492819 0.000000 14 H 1.088631 4.306159 2.458854 0.000000 15 S 5.315859 4.077765 5.659827 6.282207 0.000000 16 O 5.455810 4.985826 6.300277 6.396395 1.408652 17 O 5.170610 3.721497 5.086657 6.029923 1.407134 18 H 4.042095 5.604028 5.925665 4.764984 4.675578 19 H 4.910382 3.725610 5.558324 5.991218 3.084486 16 17 18 19 16 O 0.000000 17 O 2.629873 0.000000 18 H 3.784655 5.516395 0.000000 19 H 3.123542 4.077317 3.730606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158711 0.6642175 0.5742926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7657621918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000439 0.000133 -0.000154 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) = -0.130189496625E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=6.49D-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 6 -0.000038657 -0.000026397 -0.000157414 2 6 -0.000073818 0.000062827 -0.000036467 3 6 -0.000034472 0.000023431 -0.000045518 4 6 -0.000056666 0.000053734 -0.000018104 5 1 -0.000006689 -0.000020980 0.000029376 6 1 -0.000028272 -0.000004537 -0.000041154 7 6 -0.000141213 0.000018018 0.000140752 8 6 -0.000002476 0.000011900 -0.000098593 9 1 -0.000002450 0.000006290 -0.000002249 10 6 -0.000034637 0.000024850 0.000002679 11 6 -0.000143958 -0.000030372 0.000140103 12 1 -0.000001245 0.000024306 -0.000023269 13 1 -0.000000419 0.000006201 -0.000002349 14 1 0.000001788 -0.000009419 0.000033596 15 16 0.000263989 -0.000105136 0.000010848 16 8 0.000220667 -0.000095084 0.000149591 17 8 0.000092365 0.000061161 -0.000071651 18 1 -0.000002617 -0.000003104 -0.000009505 19 1 -0.000011220 0.000002311 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263989 RMS 0.000075615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064834300 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56484 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318233 2.224473 0.673126 2 6 0 -1.064946 1.126650 0.468121 3 6 0 -0.664593 -0.219575 0.957163 4 6 0 0.358375 -0.409334 1.809588 5 1 0 -2.654906 2.219013 -0.563272 6 1 0 0.636190 2.217957 1.183625 7 6 0 -2.322223 1.216336 -0.293857 8 6 0 -1.445328 -1.368309 0.466713 9 1 0 0.646159 -1.380942 2.181894 10 6 0 -2.550064 -1.210231 -0.287505 11 6 0 -3.016767 0.121143 -0.657331 12 1 0 -1.084771 -2.357447 0.749369 13 1 0 -3.129256 -2.060337 -0.645984 14 1 0 -3.937879 0.186173 -1.233901 15 16 0 2.287774 -0.406270 -0.432526 16 8 0 2.388673 0.998257 -0.467885 17 8 0 1.887185 -1.450331 -1.286502 18 1 0 -0.595870 3.206973 0.319210 19 1 0 0.940642 0.395959 2.233792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947250 2.486890 1.345028 0.000000 5 H 2.643624 2.187465 3.495680 4.649574 0.000000 6 H 1.082393 2.144006 2.772163 2.715082 3.725985 7 C 2.442821 1.472889 2.524803 3.775301 1.090240 8 C 3.771078 2.523789 1.472982 2.444646 3.923369 9 H 4.025599 3.486103 2.137009 1.079562 5.602914 10 C 4.207264 2.870115 2.466901 3.673997 3.441912 11 C 3.670994 2.467243 2.873221 4.214105 2.130927 12 H 4.646222 3.495486 2.188658 2.646106 5.013216 13 H 5.291644 3.957208 3.468869 4.573754 4.306355 14 H 4.570914 3.469167 3.959772 5.298608 2.495637 15 S 3.864524 3.794962 3.268419 2.957983 5.598151 16 O 3.183214 3.580513 3.582779 3.360104 5.190089 17 O 4.712557 4.293554 3.613913 3.606481 5.883684 18 H 1.080576 2.137744 3.486106 4.026100 2.448360 19 H 2.713652 2.770177 2.141364 1.080499 4.906634 6 7 8 9 10 6 H 0.000000 7 C 3.455200 0.000000 8 C 4.208086 2.833338 0.000000 9 H 3.734798 4.656876 2.704870 0.000000 10 C 4.906008 2.437249 1.346950 4.042637 0.000000 11 C 4.596721 1.346830 2.439541 4.871805 1.458472 12 H 4.907607 3.923205 1.090087 2.449858 2.130328 13 H 5.985805 3.392917 2.133685 4.765735 1.089335 14 H 5.558299 2.134306 3.394305 5.927639 2.184408 15 S 3.496604 4.889188 3.958560 3.237295 4.906328 16 O 2.699323 4.719151 4.601485 3.964627 5.413047 17 O 4.595960 5.080903 3.766448 3.684390 4.554649 18 H 1.800926 2.705324 4.655807 5.105016 4.868128 19 H 2.124905 4.208125 3.453702 1.801885 4.595847 11 12 13 14 15 11 C 0.000000 12 H 3.443083 0.000000 13 H 2.184408 2.493032 0.000000 14 H 1.088627 4.306226 2.458927 0.000000 15 S 5.335434 4.071612 5.667955 6.304914 0.000000 16 O 5.479415 4.980689 6.311439 6.424291 1.408591 17 O 5.187883 3.714856 5.093825 6.050808 1.407056 18 H 4.041870 5.602395 5.924036 4.765124 4.683592 19 H 4.908686 3.726533 5.557928 5.989062 3.093152 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.795450 5.516734 0.000000 19 H 3.123878 4.086220 3.732063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207158 0.6609567 0.5713275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6124579790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOIRCPM6.chk" B after Tr= -0.000419 0.000108 -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) = -0.130583117650E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 6 -0.000029087 -0.000041493 -0.000168884 2 6 -0.000062511 0.000066526 -0.000042082 3 6 -0.000031371 0.000019736 -0.000048287 4 6 -0.000052457 0.000045822 -0.000022460 5 1 -0.000004715 -0.000020608 0.000029168 6 1 -0.000030884 -0.000006528 -0.000043638 7 6 -0.000128348 0.000018758 0.000140448 8 6 -0.000009387 0.000009973 -0.000098882 9 1 -0.000002421 0.000005298 -0.000002454 10 6 -0.000037104 0.000026076 0.000008114 11 6 -0.000141424 -0.000028397 0.000141835 12 1 -0.000002491 0.000023853 -0.000023070 13 1 -0.000001399 0.000005845 -0.000001750 14 1 0.000003952 -0.000009153 0.000034903 15 16 0.000252008 -0.000093551 0.000019766 16 8 0.000195901 -0.000086358 0.000155769 17 8 0.000093321 0.000066082 -0.000066533 18 1 -0.000001321 -0.000003758 -0.000010759 19 1 -0.000010264 0.000001876 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252008 RMS 0.000073391 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070755395 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.83046 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 -0.00765 -9.83046 2 -0.00761 -9.56484 3 -0.00757 -9.29923 4 -0.00753 -9.03362 5 -0.00748 -8.76801 6 -0.00744 -8.50240 7 -0.00739 -8.23677 8 -0.00733 -7.97112 9 -0.00727 -7.70546 10 -0.00721 -7.43979 11 -0.00714 -7.17410 12 -0.00706 -6.90840 13 -0.00698 -6.64270 14 -0.00689 -6.37699 15 -0.00679 -6.11128 16 -0.00667 -5.84557 17 -0.00655 -5.57985 18 -0.00642 -5.31414 19 -0.00627 -5.04843 20 -0.00611 -4.78271 21 -0.00594 -4.51700 22 -0.00574 -4.25129 23 -0.00553 -3.98557 24 -0.00529 -3.71986 25 -0.00503 -3.45415 26 -0.00474 -3.18843 27 -0.00442 -2.92272 28 -0.00407 -2.65700 29 -0.00369 -2.39129 30 -0.00327 -2.12558 31 -0.00282 -1.85986 32 -0.00235 -1.59415 33 -0.00185 -1.32844 34 -0.00135 -1.06273 35 -0.00087 -0.79703 36 -0.00044 -0.53134 37 -0.00013 -0.26568 38 0.00000 0.00000 39 -0.00017 0.26568 40 -0.00080 0.53130 41 -0.00206 0.79697 42 -0.00414 1.06266 43 -0.00719 1.32836 44 -0.01124 1.59408 45 -0.01619 1.85980 46 -0.02183 2.12553 47 -0.02789 2.39125 48 -0.03409 2.65697 49 -0.04012 2.92268 50 -0.04568 3.18834 51 -0.05051 3.45387 52 -0.05442 3.71904 53 -0.05740 3.98356 54 -0.05962 4.24787 55 -0.06130 4.51236 56 -0.06261 4.77689 57 -0.06369 5.04180 58 -0.06461 5.30709 59 -0.06542 5.57255 60 -0.06613 5.83807 61 -0.06676 6.10361 62 -0.06732 6.36917 63 -0.06783 6.63475 64 -0.06828 6.90035 65 -0.06869 7.16597 66 -0.06907 7.43161 67 -0.06940 7.69728 68 -0.06971 7.96297 69 -0.06999 8.22867 70 -0.07024 8.49438 71 -0.07047 8.76011 72 -0.07067 9.02583 73 -0.07085 9.29157 74 -0.07101 9.55730 75 -0.07115 9.82304 76 -0.07127 10.08878 77 -0.07138 10.35452 78 -0.07147 10.62025 79 -0.07155 10.88598 80 -0.07161 11.15170 81 -0.07167 11.41742 82 -0.07172 11.68314 83 -0.07176 11.94886 84 -0.07180 12.21458 -------------------------------------------------------------------------- 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 6 0 -0.318233 2.224473 0.673126 2 6 0 -1.064946 1.126650 0.468121 3 6 0 -0.664593 -0.219575 0.957163 4 6 0 0.358375 -0.409334 1.809588 5 1 0 -2.654906 2.219013 -0.563272 6 1 0 0.636190 2.217957 1.183625 7 6 0 -2.322223 1.216336 -0.293857 8 6 0 -1.445328 -1.368309 0.466713 9 1 0 0.646159 -1.380942 2.181894 10 6 0 -2.550064 -1.210231 -0.287505 11 6 0 -3.016767 0.121143 -0.657331 12 1 0 -1.084771 -2.357447 0.749369 13 1 0 -3.129256 -2.060337 -0.645984 14 1 0 -3.937879 0.186173 -1.233901 15 16 0 2.287774 -0.406270 -0.432526 16 8 0 2.388673 0.998257 -0.467885 17 8 0 1.887185 -1.450331 -1.286502 18 1 0 -0.595870 3.206973 0.319210 19 1 0 0.940642 0.395959 2.233792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947250 2.486890 1.345028 0.000000 5 H 2.643624 2.187465 3.495680 4.649574 0.000000 6 H 1.082393 2.144006 2.772163 2.715082 3.725985 7 C 2.442821 1.472889 2.524803 3.775301 1.090240 8 C 3.771078 2.523789 1.472982 2.444646 3.923369 9 H 4.025599 3.486103 2.137009 1.079562 5.602914 10 C 4.207264 2.870115 2.466901 3.673997 3.441912 11 C 3.670994 2.467243 2.873221 4.214105 2.130927 12 H 4.646222 3.495486 2.188658 2.646106 5.013216 13 H 5.291644 3.957208 3.468869 4.573754 4.306355 14 H 4.570914 3.469167 3.959772 5.298608 2.495637 15 S 3.864524 3.794962 3.268419 2.957983 5.598151 16 O 3.183214 3.580513 3.582779 3.360104 5.190089 17 O 4.712557 4.293554 3.613913 3.606481 5.883684 18 H 1.080576 2.137744 3.486106 4.026100 2.448360 19 H 2.713652 2.770177 2.141364 1.080499 4.906634 6 7 8 9 10 6 H 0.000000 7 C 3.455200 0.000000 8 C 4.208086 2.833338 0.000000 9 H 3.734798 4.656876 2.704870 0.000000 10 C 4.906008 2.437249 1.346950 4.042637 0.000000 11 C 4.596721 1.346830 2.439541 4.871805 1.458472 12 H 4.907607 3.923205 1.090087 2.449858 2.130328 13 H 5.985805 3.392917 2.133685 4.765735 1.089335 14 H 5.558299 2.134306 3.394305 5.927639 2.184408 15 S 3.496604 4.889188 3.958560 3.237295 4.906328 16 O 2.699323 4.719151 4.601485 3.964627 5.413047 17 O 4.595960 5.080903 3.766448 3.684390 4.554649 18 H 1.800926 2.705324 4.655807 5.105016 4.868128 19 H 2.124905 4.208125 3.453702 1.801885 4.595847 11 12 13 14 15 11 C 0.000000 12 H 3.443083 0.000000 13 H 2.184408 2.493032 0.000000 14 H 1.088627 4.306226 2.458927 0.000000 15 S 5.335434 4.071612 5.667955 6.304914 0.000000 16 O 5.479415 4.980689 6.311439 6.424291 1.408591 17 O 5.187883 3.714856 5.093825 6.050808 1.407056 18 H 4.041870 5.602395 5.924036 4.765124 4.683592 19 H 4.908686 3.726533 5.557928 5.989062 3.093152 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.795450 5.516734 0.000000 19 H 3.123878 4.086220 3.732063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207158 0.6609567 0.5713275 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 1 1 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32480 2 1PX 0.00092 0.00091 -0.05624 0.02950 0.09152 3 1PY -0.00426 -0.00510 -0.09136 0.09948 0.05578 4 1PZ -0.00014 -0.00011 -0.01475 -0.00562 0.04141 5 2 C 1S 0.01040 0.01493 0.39358 -0.28284 -0.31951 6 1PX 0.00462 0.00379 -0.02570 -0.15568 0.04937 7 1PY -0.00272 0.00008 -0.06309 -0.05140 -0.18738 8 1PZ 0.00082 0.00117 -0.00885 -0.08679 0.06721 9 3 C 1S 0.01825 0.01251 0.40023 -0.30725 0.29361 10 1PX 0.00881 0.00233 -0.04884 -0.13803 0.05038 11 1PY 0.00034 0.00472 0.01945 -0.08332 -0.18907 12 1PZ -0.00164 0.00091 -0.04007 -0.09096 0.06343 13 4 C 1S 0.01959 0.01210 0.19476 -0.34392 0.29739 14 1PX 0.00284 0.00026 -0.08330 0.07208 -0.08072 15 1PY 0.00180 0.00568 0.02002 -0.04838 -0.03988 16 1PZ -0.01045 -0.00269 -0.07023 0.06829 -0.06101 17 5 H 1S 0.00074 0.00222 0.10787 0.03915 -0.17280 18 6 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 19 7 C 1S 0.00278 0.00644 0.34581 0.15449 -0.37248 20 1PX 0.00172 0.00241 0.04200 -0.12155 -0.04049 21 1PY -0.00092 -0.00100 -0.10521 -0.12274 -0.01893 22 1PZ 0.00075 0.00136 0.03142 -0.06576 -0.01726 23 8 C 1S 0.00684 0.00339 0.34926 0.13145 0.37514 24 1PX 0.00340 -0.00023 -0.03239 -0.15698 0.02316 25 1PY 0.00279 0.00264 0.11107 -0.02193 0.01763 26 1PZ 0.00056 0.00041 -0.02674 -0.10599 0.02010 27 9 H 1S 0.00824 0.00230 0.06491 -0.11860 0.13661 28 10 C 1S 0.00234 0.00302 0.32992 0.36984 0.18139 29 1PX 0.00159 0.00074 0.07402 0.00097 0.09883 30 1PY 0.00077 0.00146 0.08853 0.06952 -0.07099 31 1PZ 0.00071 0.00058 0.04563 -0.00208 0.07237 32 11 C 1S 0.00169 0.00387 0.32764 0.37681 -0.15845 33 1PX 0.00118 0.00171 0.10531 0.04475 -0.02927 34 1PY -0.00002 0.00055 0.00389 -0.03975 -0.14290 35 1PZ 0.00061 0.00102 0.06580 0.03079 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-0.24915 0.01740 0.07929 37 13 H 1S 0.14134 0.19402 0.04210 -0.02649 -0.19017 38 14 H 1S -0.14228 0.19119 0.04953 0.03259 0.19588 39 15 S 1S -0.00914 0.01256 -0.01966 -0.51289 0.07596 40 1PX 0.00893 -0.01321 0.00247 -0.02008 0.00356 41 1PY 0.00285 -0.00516 0.00522 0.02389 -0.00150 42 1PZ -0.01615 0.02120 -0.01465 -0.06133 -0.00714 43 1D 0 -0.00055 0.00142 -0.00029 -0.00472 0.00047 44 1D+1 0.00113 -0.00085 0.00054 0.00414 0.00021 45 1D-1 0.00084 0.00081 0.00041 0.00873 -0.00119 46 1D+2 -0.00161 0.00222 -0.00074 -0.01552 0.00241 47 1D-2 0.00014 -0.00148 -0.00009 0.00581 -0.00152 48 16 O 1S 0.01229 -0.01868 0.01399 0.51508 -0.07663 49 1PX -0.00028 -0.01183 0.00179 0.01692 -0.00881 50 1PY 0.00380 0.00267 0.00559 0.29763 -0.04236 51 1PZ -0.00322 0.01376 -0.00684 -0.01919 -0.00156 52 17 O 1S 0.01109 -0.00690 0.01719 0.51327 -0.08380 53 1PX 0.00285 -0.00342 0.00059 -0.08589 0.01532 54 1PY 0.00093 -0.00022 -0.00254 -0.21118 0.04095 55 1PZ -0.00445 0.00702 -0.01068 -0.18940 0.02814 56 18 H 1S 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18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855092 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582266 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.317292 2 C 0.015901 3 C 0.098520 4 C -0.428344 5 H 0.150431 6 H 0.165202 7 C -0.148144 8 C -0.194934 9 H 0.160888 10 C -0.110233 11 C -0.155993 12 H 0.156050 13 H 0.146371 14 H 0.149115 15 S 1.144908 16 O -0.582266 17 O -0.571776 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003986 2 C 0.015901 3 C 0.098520 4 C -0.101935 7 C 0.002287 8 C -0.038884 10 C 0.036137 11 C -0.006878 15 S 1.144908 16 O -0.582266 17 O -0.571776 APT charges: 1 1 C -0.317292 2 C 0.015901 3 C 0.098520 4 C -0.428344 5 H 0.150431 6 H 0.165202 7 C -0.148144 8 C -0.194934 9 H 0.160888 10 C -0.110233 11 C -0.155993 12 H 0.156050 13 H 0.146371 14 H 0.149115 15 S 1.144908 16 O -0.582266 17 O -0.571776 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003986 2 C 0.015901 3 C 0.098520 4 C -0.101935 7 C 0.002287 8 C -0.038884 10 C 0.036137 11 C -0.006878 15 S 1.144908 16 O -0.582266 17 O -0.571776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4871 Tot= 1.5155 N-N= 3.286124579790D+02 E-N=-5.858651983276D+02 KE=-3.419244374105D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186585 -0.900259 2 O -1.118432 -0.876745 3 O -1.090178 -1.102916 4 O -1.012782 -1.021409 5 O -0.990305 -1.004770 6 O -0.903027 -0.910482 7 O -0.835892 -0.853324 8 O -0.767330 -0.773587 9 O -0.736708 -0.591695 10 O -0.719909 -0.730429 11 O -0.628088 -0.624170 12 O -0.605575 -0.577667 13 O -0.592987 -0.610866 14 O -0.561120 -0.389396 15 O -0.545103 -0.375467 16 O -0.541245 -0.364183 17 O -0.527350 -0.524740 18 O -0.523643 -0.498033 19 O -0.508409 -0.528912 20 O -0.490998 -0.489699 21 O -0.486547 -0.488189 22 O -0.448598 -0.439936 23 O -0.440319 -0.277732 24 O -0.439985 -0.267633 25 O -0.426815 -0.437819 26 O -0.400576 -0.415472 27 O -0.396965 -0.417466 28 O -0.352037 -0.246090 29 O -0.319189 -0.357136 30 V -0.029762 -0.303911 31 V -0.012897 -0.125666 32 V 0.015313 -0.084251 33 V 0.037178 -0.269284 34 V 0.039725 -0.271063 35 V 0.093519 -0.238247 36 V 0.112246 -0.001174 37 V 0.139542 -0.219980 38 V 0.143172 -0.214107 39 V 0.153848 -0.228985 40 V 0.167957 -0.197116 41 V 0.189377 -0.200893 42 V 0.195733 -0.207099 43 V 0.199062 -0.219262 44 V 0.211059 -0.213868 45 V 0.214468 -0.225749 46 V 0.217046 -0.239016 47 V 0.220455 -0.235872 48 V 0.222879 -0.244155 49 V 0.224875 -0.204111 50 V 0.226676 -0.227201 51 V 0.227914 -0.236946 52 V 0.238843 -0.245344 53 V 0.305157 -0.043515 54 V 0.313300 -0.115904 55 V 0.316777 -0.086960 56 V 0.328116 -0.093472 57 V 0.354038 -0.040206 Total kinetic energy from orbitals=-3.419244374105D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.855 120.053 34.987 10.025 44.916 This type of calculation cannot be archived. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 6 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 18:22:25 2017.